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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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/8uye-f5a9e691/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8uye-f5a9e691/inputs/seq.fa: 1 curr_seq: _GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAGCAUCGUGUCUCAAGUGCUUCACGGUCACAAUAUACCGUUUCGUCGGGUGCGUGGCAAUUCGGUGCACAUCAUGUCUUUCGUGGCUGGUGUGGCUCCUCAAGGUGCGAGGGGCAAGUAUAGAGCAGAGCUCC 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 135 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: 680 n_atoms_counter: 680 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.((.((.(((..(((((((((((((((..(((.(((......)))))).)))))....).)))(((((((.(((......))))))))))(((((((.......))))))))))))).))))))))))))_ nucl1: 40, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 39, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 38, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 36, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 35, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 34, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 31, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 30, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 29, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 28, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 27, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 26, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 25, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 24, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 23, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 78, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 77, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 76, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 74, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 73, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 72, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 71, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 70, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 69, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 22, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 21, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 20, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 19, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 18, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 17, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 14, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 13, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 12, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 10, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 9, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 7, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 6, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 4, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 3, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 2, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 1, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 0, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 134 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 135.000000 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: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (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: 1 Temperature: 0.950000 Total energy: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_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: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. 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: 3250.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3250.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495865 (E_RNA) where: Base-Base interactions energy: -11.899 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.000 local terms energy: -525.596905 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -113.383 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 3787.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1023.375476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.375476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.040970 (E_RNA) where: Base-Base interactions energy: -715.071 where: short stacking energy: -320.313 Base-Backbone interact. energy: -1.887 local terms energy: -359.082572 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -85.437 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: 52.665 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -995.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.868732 (E_RNA) where: Base-Base interactions energy: -668.032 where: short stacking energy: -281.667 Base-Backbone interact. energy: -2.692 local terms energy: -364.143993 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -86.065 flat angles C4'-P-C4' energy: -82.682 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 39.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -828.004420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.004420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.772461 (E_RNA) where: Base-Base interactions energy: -602.174 where: short stacking energy: -273.284 Base-Backbone interact. energy: 2.056 local terms energy: -340.654435 where: bonds (distance) C4'-P energy: -79.190 bonds (distance) P-C4' energy: -80.740 flat angles C4'-P-C4' energy: -69.396 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: 112.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -802.830802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.830802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.626014 (E_RNA) where: Base-Base interactions energy: -504.645 where: short stacking energy: -228.936 Base-Backbone interact. energy: -1.518 local terms energy: -345.462804 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 48.795 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -822.520956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.520956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.736144 (E_RNA) where: Base-Base interactions energy: -557.733 where: short stacking energy: -268.914 Base-Backbone interact. energy: -2.061 local terms energy: -326.942520 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 64.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -969.827386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.827386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.661970 (E_RNA) where: Base-Base interactions energy: -650.900 where: short stacking energy: -280.654 Base-Backbone interact. energy: -1.407 local terms energy: -347.354634 where: bonds (distance) C4'-P energy: -80.792 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -71.928 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 29.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -758.849131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.849131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.662304 (E_RNA) where: Base-Base interactions energy: -514.711 where: short stacking energy: -210.438 Base-Backbone interact. energy: 0.258 local terms energy: -289.209155 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -75.992 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 44.813 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -711.245380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.245380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.432982 (E_RNA) where: Base-Base interactions energy: -510.090 where: short stacking energy: -217.307 Base-Backbone interact. energy: -1.662 local terms energy: -261.680823 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -63.944 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 62.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -773.693063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.693063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.235066 (E_RNA) where: Base-Base interactions energy: -546.455 where: short stacking energy: -228.747 Base-Backbone interact. energy: -2.306 local terms energy: -263.474182 where: bonds (distance) C4'-P energy: -63.406 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 38.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -688.876721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.876721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.765484 (E_RNA) where: Base-Base interactions energy: -491.537 where: short stacking energy: -215.655 Base-Backbone interact. energy: 3.584 local terms energy: -262.811936 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 61.889 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1159.915650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.915650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.206990 (E_RNA) where: Base-Base interactions energy: -792.825 where: short stacking energy: -330.745 Base-Backbone interact. energy: -2.205 local terms energy: -392.177027 where: bonds (distance) C4'-P energy: -88.928 bonds (distance) P-C4' energy: -91.655 flat angles C4'-P-C4' energy: -83.924 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: 27.291 (S_DIST_RNA) chem. 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: -1091.409489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.409489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.118381 (E_RNA) where: Base-Base interactions energy: -731.116 where: short stacking energy: -303.988 Base-Backbone interact. energy: 0.870 local terms energy: -397.872377 where: bonds (distance) C4'-P energy: -85.676 bonds (distance) P-C4' energy: -92.392 flat angles C4'-P-C4' energy: -94.962 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 36.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1050.938965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.938965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.380526 (E_RNA) where: Base-Base interactions energy: -736.787 where: short stacking energy: -268.923 Base-Backbone interact. energy: -0.639 local terms energy: -347.954486 where: bonds (distance) C4'-P energy: -69.577 bonds (distance) P-C4' energy: -81.244 flat angles C4'-P-C4' energy: -83.073 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 34.442 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -998.120963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.120963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.081993 (E_RNA) where: Base-Base interactions energy: -678.718 where: short stacking energy: -268.453 Base-Backbone interact. energy: -1.217 local terms energy: -340.147277 where: bonds (distance) C4'-P energy: -81.969 bonds (distance) P-C4' energy: -81.501 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: 21.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -885.244032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.244032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.786724 (E_RNA) where: Base-Base interactions energy: -610.847 where: short stacking energy: -230.966 Base-Backbone interact. energy: -0.053 local terms energy: -312.886862 where: bonds (distance) C4'-P energy: -77.417 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -78.615 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 38.543 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1035.076674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.076674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.484274 (E_RNA) where: Base-Base interactions energy: -729.009 where: short stacking energy: -296.208 Base-Backbone interact. energy: -3.067 local terms energy: -332.408339 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -88.308 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 29.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -893.083500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.083500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.661710 (E_RNA) where: Base-Base interactions energy: -616.271 where: short stacking energy: -239.843 Base-Backbone interact. energy: 0.895 local terms energy: -298.285961 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 20.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -929.079967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.079967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.504507 (E_RNA) where: Base-Base interactions energy: -651.817 where: short stacking energy: -256.645 Base-Backbone interact. energy: -0.972 local terms energy: -305.715130 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -81.549 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 29.425 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -774.225546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.225546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.017588 (E_RNA) where: Base-Base interactions energy: -522.875 where: short stacking energy: -216.145 Base-Backbone interact. energy: 1.064 local terms energy: -304.205798 where: bonds (distance) C4'-P energy: -72.557 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 51.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -859.689667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.689667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.086224 (E_RNA) where: Base-Base interactions energy: -580.048 where: short stacking energy: -224.258 Base-Backbone interact. energy: -0.965 local terms energy: -308.073231 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 29.397 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1176.689020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.689020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.181142 (E_RNA) where: Base-Base interactions energy: -821.243 where: short stacking energy: -331.996 Base-Backbone interact. energy: -1.667 local terms energy: -381.270493 where: bonds (distance) C4'-P energy: -80.434 bonds (distance) P-C4' energy: -86.826 flat angles C4'-P-C4' energy: -87.894 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 27.492 (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: 4 Temperature: 0.950000 Total energy: -1172.568690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.568690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.905423 (E_RNA) where: Base-Base interactions energy: -825.042 where: short stacking energy: -342.009 Base-Backbone interact. energy: -2.159 local terms energy: -371.705110 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -84.094 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -92.825 Dist. restrs. and SS energy: 26.337 (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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1114.531346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.531346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.085497 (E_RNA) where: Base-Base interactions energy: -772.249 where: short stacking energy: -310.202 Base-Backbone interact. energy: -1.997 local terms energy: -374.838796 where: bonds (distance) C4'-P energy: -72.315 bonds (distance) P-C4' energy: -89.642 flat angles C4'-P-C4' energy: -87.670 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: 34.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1052.854291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.854291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.016199 (E_RNA) where: Base-Base interactions energy: -723.310 where: short stacking energy: -300.099 Base-Backbone interact. energy: -3.721 local terms energy: -349.985407 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -75.367 flat angles C4'-P-C4' energy: -79.653 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -78.780 Dist. restrs. and SS energy: 24.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1097.128109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.128109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.363857 (E_RNA) where: Base-Base interactions energy: -751.385 where: short stacking energy: -315.096 Base-Backbone interact. energy: -1.235 local terms energy: -359.743646 where: bonds (distance) C4'-P energy: -80.920 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -86.904 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: 15.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -945.684397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.884328 (E_RNA) where: Base-Base interactions energy: -655.096 where: short stacking energy: -258.917 Base-Backbone interact. energy: -1.610 local terms energy: -326.178135 where: bonds (distance) C4'-P energy: -84.295 bonds (distance) P-C4' energy: -87.682 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 37.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -987.353976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.353976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.849640 (E_RNA) where: Base-Base interactions energy: -699.488 where: short stacking energy: -284.008 Base-Backbone interact. energy: 0.041 local terms energy: -307.402417 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 19.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -843.263797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.263797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.229441 (E_RNA) where: Base-Base interactions energy: -570.843 where: short stacking energy: -242.063 Base-Backbone interact. energy: -3.076 local terms energy: -310.310258 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 40.966 (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: 4 Temperature: 1.300000 Total energy: -946.610911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.610911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.489040 (E_RNA) where: Base-Base interactions energy: -666.988 where: short stacking energy: -241.466 Base-Backbone interact. energy: 0.152 local terms energy: -298.652602 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -72.215 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 18.878 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -855.223729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.223729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.636420 (E_RNA) where: Base-Base interactions energy: -603.983 where: short stacking energy: -255.678 Base-Backbone interact. energy: -1.714 local terms energy: -280.938609 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -60.646 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 31.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1228.753961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.753961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.372815 (E_RNA) where: Base-Base interactions energy: -853.913 where: short stacking energy: -349.255 Base-Backbone interact. energy: -5.364 local terms energy: -390.096476 where: bonds (distance) C4'-P energy: -88.424 bonds (distance) P-C4' energy: -80.769 flat angles C4'-P-C4' energy: -88.209 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: 20.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1227.190739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.190739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.996960 (E_RNA) where: Base-Base interactions energy: -851.765 where: short stacking energy: -345.885 Base-Backbone interact. energy: 2.534 local terms energy: -405.765625 where: bonds (distance) C4'-P energy: -94.180 bonds (distance) P-C4' energy: -79.634 flat angles C4'-P-C4' energy: -86.408 flat angles P-C4'-P energy: -57.973 tors. eta vs tors. theta energy: -87.570 Dist. restrs. and SS energy: 27.806 (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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1182.525677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.525677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.524918 (E_RNA) where: Base-Base interactions energy: -833.915 where: short stacking energy: -315.693 Base-Backbone interact. energy: -2.374 local terms energy: -370.235714 where: bonds (distance) C4'-P energy: -75.468 bonds (distance) P-C4' energy: -85.389 flat angles C4'-P-C4' energy: -81.315 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -87.494 Dist. restrs. and SS energy: 23.999 (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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1071.894110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.894110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.802702 (E_RNA) where: Base-Base interactions energy: -727.193 where: short stacking energy: -320.602 Base-Backbone interact. energy: -1.333 local terms energy: -369.276934 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -79.689 flat angles C4'-P-C4' energy: -81.552 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: 25.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1119.080547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.080547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.328918 (E_RNA) where: Base-Base interactions energy: -768.940 where: short stacking energy: -323.808 Base-Backbone interact. energy: 3.463 local terms energy: -377.852217 where: bonds (distance) C4'-P energy: -75.646 bonds (distance) P-C4' energy: -88.825 flat angles C4'-P-C4' energy: -76.170 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 24.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1095.014182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.014182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.882673 (E_RNA) where: Base-Base interactions energy: -758.482 where: short stacking energy: -291.627 Base-Backbone interact. energy: -1.048 local terms energy: -348.353113 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -81.889 flat angles C4'-P-C4' energy: -78.283 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 12.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -926.617602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.617602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.359725 (E_RNA) where: Base-Base interactions energy: -640.903 where: short stacking energy: -255.619 Base-Backbone interact. energy: -0.911 local terms energy: -332.546169 where: bonds (distance) C4'-P energy: -73.756 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 47.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -980.297823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.297823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.207737 (E_RNA) where: Base-Base interactions energy: -682.103 where: short stacking energy: -286.241 Base-Backbone interact. energy: 0.110 local terms energy: -335.214801 where: bonds (distance) C4'-P energy: -66.664 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -85.940 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -70.232 Dist. restrs. and SS energy: 36.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -883.110231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.110231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.987687 (E_RNA) where: Base-Base interactions energy: -599.801 where: short stacking energy: -230.460 Base-Backbone interact. energy: 1.366 local terms energy: -316.552914 where: bonds (distance) C4'-P energy: -79.480 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -68.393 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 31.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -901.742635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.742635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.164961 (E_RNA) where: Base-Base interactions energy: -656.980 where: short stacking energy: -255.906 Base-Backbone interact. energy: -0.994 local terms energy: -272.190965 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 28.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1298.746530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.746530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.911058 (E_RNA) where: Base-Base interactions energy: -911.420 where: short stacking energy: -366.832 Base-Backbone interact. energy: -3.027 local terms energy: -402.464580 where: bonds (distance) C4'-P energy: -75.868 bonds (distance) P-C4' energy: -82.612 flat angles C4'-P-C4' energy: -91.619 flat angles P-C4'-P energy: -64.910 tors. eta vs tors. theta energy: -87.456 Dist. restrs. and SS energy: 18.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1209.310098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.310098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.132504 (E_RNA) where: Base-Base interactions energy: -836.344 where: short stacking energy: -342.617 Base-Backbone interact. energy: -2.351 local terms energy: -387.437104 where: bonds (distance) C4'-P energy: -77.862 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -96.351 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: 16.822 (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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1301.839814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.839814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.021597 (E_RNA) where: Base-Base interactions energy: -924.938 where: short stacking energy: -380.244 Base-Backbone interact. energy: -3.483 local terms energy: -395.600422 where: bonds (distance) C4'-P energy: -74.512 bonds (distance) P-C4' energy: -83.059 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -103.352 Dist. restrs. and SS energy: 22.182 (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: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1124.322547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.322547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.764039 (E_RNA) where: Base-Base interactions energy: -793.319 where: short stacking energy: -314.456 Base-Backbone interact. energy: -1.211 local terms energy: -353.234133 where: bonds (distance) C4'-P energy: -69.897 bonds (distance) P-C4' energy: -89.791 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 23.441 (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: 6 Temperature: 1.100000 Total energy: -1171.237021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.237021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.024910 (E_RNA) where: Base-Base interactions energy: -821.708 where: short stacking energy: -343.663 Base-Backbone interact. energy: -1.542 local terms energy: -368.774897 where: bonds (distance) C4'-P energy: -83.878 bonds (distance) P-C4' energy: -78.535 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -87.305 Dist. restrs. and SS energy: 20.788 (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: 6 Temperature: 1.150000 Total energy: -1146.463127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.463127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.852681 (E_RNA) where: Base-Base interactions energy: -813.196 where: short stacking energy: -336.133 Base-Backbone interact. energy: -1.767 local terms energy: -349.888791 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: 18.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1013.748889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.748889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.827650 (E_RNA) where: Base-Base interactions energy: -691.754 where: short stacking energy: -282.475 Base-Backbone interact. energy: -3.142 local terms energy: -355.931469 where: bonds (distance) C4'-P energy: -81.385 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -81.878 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: 37.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -919.493064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.493064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.033789 (E_RNA) where: Base-Base interactions energy: -647.909 where: short stacking energy: -289.574 Base-Backbone interact. energy: -2.469 local terms energy: -312.655709 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -80.716 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 43.541 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1013.589971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.589971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.691697 (E_RNA) where: Base-Base interactions energy: -718.729 where: short stacking energy: -296.702 Base-Backbone interact. energy: -1.763 local terms energy: -319.199448 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -78.002 flat angles C4'-P-C4' energy: -67.896 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 26.102 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -894.353183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.353183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.486717 (E_RNA) where: Base-Base interactions energy: -586.372 where: short stacking energy: -249.808 Base-Backbone interact. energy: 0.138 local terms energy: -339.252550 where: bonds (distance) C4'-P energy: -73.224 bonds (distance) P-C4' energy: -81.362 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 31.134 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1312.922868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.922868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.013463 (E_RNA) where: Base-Base interactions energy: -923.311 where: short stacking energy: -369.901 Base-Backbone interact. energy: -3.728 local terms energy: -400.974427 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -92.253 flat angles C4'-P-C4' energy: -96.187 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 15.091 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1337.592153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.592153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.664312 (E_RNA) where: Base-Base interactions energy: -939.691 where: short stacking energy: -383.208 Base-Backbone interact. energy: -3.791 local terms energy: -410.181621 where: bonds (distance) C4'-P energy: -95.117 bonds (distance) P-C4' energy: -77.628 flat angles C4'-P-C4' energy: -72.846 flat angles P-C4'-P energy: -62.311 tors. eta vs tors. theta energy: -102.279 Dist. restrs. and SS energy: 16.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1243.739357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.739357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.333896 (E_RNA) where: Base-Base interactions energy: -876.518 where: short stacking energy: -348.486 Base-Backbone interact. energy: 2.785 local terms energy: -384.601597 where: bonds (distance) C4'-P energy: -78.630 bonds (distance) P-C4' energy: -82.498 flat angles C4'-P-C4' energy: -85.955 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1223.426786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.426786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.901421 (E_RNA) where: Base-Base interactions energy: -855.944 where: short stacking energy: -355.523 Base-Backbone interact. energy: -1.790 local terms energy: -378.167192 where: bonds (distance) C4'-P energy: -77.026 bonds (distance) P-C4' energy: -80.561 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -61.490 tors. eta vs tors. theta energy: -84.800 Dist. restrs. and SS energy: 12.475 (S_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: 7 Temperature: 1.100000 Total energy: -1141.835450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.767030 (E_RNA) where: Base-Base interactions energy: -780.592 where: short stacking energy: -332.407 Base-Backbone interact. energy: 0.272 local terms energy: -377.446999 where: bonds (distance) C4'-P energy: -73.514 bonds (distance) P-C4' energy: -83.922 flat angles C4'-P-C4' energy: -77.158 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -87.540 Dist. restrs. and SS energy: 15.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1153.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.886652 (E_RNA) where: Base-Base interactions energy: -811.507 where: short stacking energy: -336.990 Base-Backbone interact. energy: -2.362 local terms energy: -352.017494 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -77.095 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 12.085 (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: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1096.611664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.611664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.718231 (E_RNA) where: Base-Base interactions energy: -778.674 where: short stacking energy: -324.835 Base-Backbone interact. energy: -0.758 local terms energy: -343.286391 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -77.633 flat angles C4'-P-C4' energy: -78.477 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: 26.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1044.100415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.100415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.667995 (E_RNA) where: Base-Base interactions energy: -733.035 where: short stacking energy: -300.913 Base-Backbone interact. energy: -1.350 local terms energy: -337.283084 where: bonds (distance) C4'-P energy: -67.082 bonds (distance) P-C4' energy: -81.332 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: 27.568 (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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -876.003483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.003483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.124430 (E_RNA) where: Base-Base interactions energy: -604.313 where: short stacking energy: -231.482 Base-Backbone interact. energy: -3.830 local terms energy: -300.981160 where: bonds (distance) C4'-P energy: -69.731 bonds (distance) P-C4' energy: -76.370 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 33.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -945.457490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.457490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.826647 (E_RNA) where: Base-Base interactions energy: -658.243 where: short stacking energy: -284.025 Base-Backbone interact. energy: -1.314 local terms energy: -317.269572 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 31.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1360.658030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.658030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.897031 (E_RNA) where: Base-Base interactions energy: -955.539 where: short stacking energy: -374.847 Base-Backbone interact. energy: 2.160 local terms energy: -419.517966 where: bonds (distance) C4'-P energy: -79.213 bonds (distance) P-C4' energy: -90.989 flat angles C4'-P-C4' energy: -91.745 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -100.250 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1284.562029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.562029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.478404 (E_RNA) where: Base-Base interactions energy: -896.596 where: short stacking energy: -346.971 Base-Backbone interact. energy: -0.323 local terms energy: -407.559416 where: bonds (distance) C4'-P energy: -76.806 bonds (distance) P-C4' energy: -90.512 flat angles C4'-P-C4' energy: -91.904 flat angles P-C4'-P energy: -65.445 tors. eta vs tors. theta energy: -82.892 Dist. restrs. and SS energy: 19.916 (S_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: 8 Temperature: 1.000000 Total energy: -1266.220780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.220780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.477809 (E_RNA) where: Base-Base interactions energy: -880.853 where: short stacking energy: -369.581 Base-Backbone interact. energy: -2.394 local terms energy: -393.231141 where: bonds (distance) C4'-P energy: -86.195 bonds (distance) P-C4' energy: -87.434 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -89.883 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1257.367359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.367359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.746021 (E_RNA) where: Base-Base interactions energy: -869.192 where: short stacking energy: -368.328 Base-Backbone interact. energy: -1.195 local terms energy: -399.358625 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -80.697 flat angles C4'-P-C4' energy: -92.408 flat angles P-C4'-P energy: -64.829 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: 12.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1196.179010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.179010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.217030 (E_RNA) where: Base-Base interactions energy: -819.194 where: short stacking energy: -356.201 Base-Backbone interact. energy: -1.194 local terms energy: -390.829153 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -75.451 flat angles C4'-P-C4' energy: -85.895 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -97.157 Dist. restrs. and SS energy: 15.038 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1115.859846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.859846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.038519 (E_RNA) where: Base-Base interactions energy: -792.696 where: short stacking energy: -329.775 Base-Backbone interact. energy: -1.713 local terms energy: -347.629909 where: bonds (distance) C4'-P energy: -67.107 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -85.173 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -82.518 Dist. restrs. and SS energy: 26.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1138.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.203060 (E_RNA) where: Base-Base interactions energy: -825.001 where: short stacking energy: -339.878 Base-Backbone interact. energy: -0.013 local terms energy: -342.189565 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -77.436 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -85.016 Dist. restrs. and SS energy: 29.096 (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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1047.146977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.146977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.490148 (E_RNA) where: Base-Base interactions energy: -741.800 where: short stacking energy: -319.271 Base-Backbone interact. energy: -0.661 local terms energy: -331.028638 where: bonds (distance) C4'-P energy: -70.914 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -69.219 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -84.059 Dist. restrs. and SS energy: 26.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -989.777464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.777464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.270059 (E_RNA) where: Base-Base interactions energy: -691.127 where: short stacking energy: -270.709 Base-Backbone interact. energy: -2.412 local terms energy: -327.730520 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -82.561 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 31.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -813.284660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.284660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.133081 (E_RNA) where: Base-Base interactions energy: -588.466 where: short stacking energy: -239.797 Base-Backbone interact. energy: 0.420 local terms energy: -273.087634 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 47.848 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1403.378085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.378085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.541919 (E_RNA) where: Base-Base interactions energy: -987.576 where: short stacking energy: -395.246 Base-Backbone interact. energy: -1.378 local terms energy: -426.587233 where: bonds (distance) C4'-P energy: -95.111 bonds (distance) P-C4' energy: -81.878 flat angles C4'-P-C4' energy: -89.307 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -106.749 Dist. restrs. and SS energy: 12.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1308.497657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.497657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.919490 (E_RNA) where: Base-Base interactions energy: -934.932 where: short stacking energy: -369.160 Base-Backbone interact. energy: -1.140 local terms energy: -387.847330 where: bonds (distance) C4'-P energy: -81.840 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -93.778 Dist. restrs. and SS energy: 15.422 (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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1266.464218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.464218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.065687 (E_RNA) where: Base-Base interactions energy: -891.933 where: short stacking energy: -355.566 Base-Backbone interact. energy: -0.316 local terms energy: -388.817008 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -81.178 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -99.709 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1281.441370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.441370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.647701 (E_RNA) where: Base-Base interactions energy: -914.930 where: short stacking energy: -368.814 Base-Backbone interact. energy: 0.478 local terms energy: -377.195703 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -82.929 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -98.473 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1221.991507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.991507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.686723 (E_RNA) where: Base-Base interactions energy: -877.474 where: short stacking energy: -346.038 Base-Backbone interact. energy: -1.558 local terms energy: -353.655500 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -89.917 Dist. restrs. and SS energy: 10.695 (S_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: 9 Temperature: 1.150000 Total energy: -1151.901651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.901651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.773176 (E_RNA) where: Base-Base interactions energy: -818.965 where: short stacking energy: -326.561 Base-Backbone interact. energy: -0.763 local terms energy: -361.045316 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -76.355 flat angles C4'-P-C4' energy: -85.291 flat angles P-C4'-P energy: -51.824 tors. eta vs tors. theta energy: -86.277 Dist. restrs. and SS energy: 28.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1131.306810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.306810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.921339 (E_RNA) where: Base-Base interactions energy: -786.292 where: short stacking energy: -337.349 Base-Backbone interact. energy: -1.291 local terms energy: -362.337739 where: bonds (distance) C4'-P energy: -74.586 bonds (distance) P-C4' energy: -74.694 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: 18.615 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1045.677197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.677197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.416087 (E_RNA) where: Base-Base interactions energy: -724.945 where: short stacking energy: -288.274 Base-Backbone interact. energy: 5.545 local terms energy: -345.015331 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -81.579 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 18.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1005.069051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.069051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.345503 (E_RNA) where: Base-Base interactions energy: -712.684 where: short stacking energy: -289.058 Base-Backbone interact. energy: 0.478 local terms energy: -324.139888 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -70.932 flat angles C4'-P-C4' energy: -74.993 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -74.458 Dist. restrs. and SS energy: 31.276 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -848.622194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.622194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.922522 (E_RNA) where: Base-Base interactions energy: -601.273 where: short stacking energy: -260.756 Base-Backbone interact. energy: -1.469 local terms energy: -288.180782 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -65.020 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 42.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1418.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.701240 (E_RNA) where: Base-Base interactions energy: -986.694 where: short stacking energy: -398.013 Base-Backbone interact. energy: -2.490 local terms energy: -442.517010 where: bonds (distance) C4'-P energy: -87.388 bonds (distance) P-C4' energy: -81.038 flat angles C4'-P-C4' energy: -97.429 flat angles P-C4'-P energy: -69.469 tors. eta vs tors. theta energy: -107.193 Dist. restrs. and SS energy: 12.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1344.264933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.264933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.943786 (E_RNA) where: Base-Base interactions energy: -955.350 where: short stacking energy: -393.174 Base-Backbone interact. energy: -2.678 local terms energy: -400.915725 where: bonds (distance) C4'-P energy: -83.685 bonds (distance) P-C4' energy: -84.860 flat angles C4'-P-C4' energy: -91.773 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -88.356 Dist. restrs. and SS energy: 14.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1267.559508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.559508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.410441 (E_RNA) where: Base-Base interactions energy: -881.667 where: short stacking energy: -366.981 Base-Backbone interact. energy: -3.060 local terms energy: -402.683162 where: bonds (distance) C4'-P energy: -81.179 bonds (distance) P-C4' energy: -86.465 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -94.836 Dist. restrs. and SS energy: 19.851 (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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1285.893932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.893932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.834244 (E_RNA) where: Base-Base interactions energy: -927.281 where: short stacking energy: -369.446 Base-Backbone interact. energy: -2.488 local terms energy: -368.065374 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -79.811 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -97.120 Dist. restrs. and SS energy: 11.940 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1239.374994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.374994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.699298 (E_RNA) where: Base-Base interactions energy: -867.433 where: short stacking energy: -350.918 Base-Backbone interact. energy: 1.390 local terms energy: -386.656772 where: bonds (distance) C4'-P energy: -79.983 bonds (distance) P-C4' energy: -78.322 flat angles C4'-P-C4' energy: -71.032 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -92.684 Dist. restrs. and SS energy: 13.324 (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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1151.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.231105 (E_RNA) where: Base-Base interactions energy: -824.481 where: short stacking energy: -330.591 Base-Backbone interact. energy: -0.310 local terms energy: -346.439849 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -75.805 Dist. restrs. and SS energy: 19.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1100.152940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.201088 (E_RNA) where: Base-Base interactions energy: -758.084 where: short stacking energy: -305.168 Base-Backbone interact. energy: -0.103 local terms energy: -356.014468 where: bonds (distance) C4'-P energy: -69.606 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -85.364 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -79.572 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1077.923572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.923572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.984368 (E_RNA) where: Base-Base interactions energy: -769.993 where: short stacking energy: -328.444 Base-Backbone interact. energy: 3.742 local terms energy: -334.732747 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -81.757 Dist. restrs. and SS energy: 23.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1004.750480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.750480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.387739 (E_RNA) where: Base-Base interactions energy: -721.470 where: short stacking energy: -307.352 Base-Backbone interact. energy: -2.241 local terms energy: -308.676536 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: 27.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -871.161559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.161559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.669479 (E_RNA) where: Base-Base interactions energy: -603.992 where: short stacking energy: -260.553 Base-Backbone interact. energy: -3.318 local terms energy: -299.360277 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -70.926 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 35.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1450.178137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.178137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.087005 (E_RNA) where: Base-Base interactions energy: -1013.533 where: short stacking energy: -419.314 Base-Backbone interact. energy: -1.901 local terms energy: -446.652362 where: bonds (distance) C4'-P energy: -87.861 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -65.030 tors. eta vs tors. theta energy: -111.595 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1333.077881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.077881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.156769 (E_RNA) where: Base-Base interactions energy: -937.032 where: short stacking energy: -374.105 Base-Backbone interact. energy: -1.223 local terms energy: -412.901033 where: bonds (distance) C4'-P energy: -85.333 bonds (distance) P-C4' energy: -89.613 flat angles C4'-P-C4' energy: -92.055 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -93.749 Dist. restrs. and SS energy: 18.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1295.667610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.667610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.883989 (E_RNA) where: Base-Base interactions energy: -921.650 where: short stacking energy: -376.198 Base-Backbone interact. energy: -0.951 local terms energy: -380.283091 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -93.478 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -95.590 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1340.830156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.830156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.463661 (E_RNA) where: Base-Base interactions energy: -952.722 where: short stacking energy: -399.478 Base-Backbone interact. energy: -3.188 local terms energy: -396.553644 where: bonds (distance) C4'-P energy: -81.455 bonds (distance) P-C4' energy: -77.068 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -110.785 Dist. restrs. and SS energy: 11.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1234.015582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.015582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.163573 (E_RNA) where: Base-Base interactions energy: -879.545 where: short stacking energy: -342.369 Base-Backbone interact. energy: -2.408 local terms energy: -363.211173 where: bonds (distance) C4'-P energy: -80.099 bonds (distance) P-C4' energy: -87.114 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -63.178 tors. eta vs tors. theta energy: -77.592 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1154.822426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.822426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.922801 (E_RNA) where: Base-Base interactions energy: -836.468 where: short stacking energy: -339.335 Base-Backbone interact. energy: 3.145 local terms energy: -336.600207 where: bonds (distance) C4'-P energy: -72.300 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -83.856 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1131.288485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.288485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.156268 (E_RNA) where: Base-Base interactions energy: -811.819 where: short stacking energy: -337.988 Base-Backbone interact. energy: 1.218 local terms energy: -334.555095 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -67.520 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: 13.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1119.374356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.374356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.648649 (E_RNA) where: Base-Base interactions energy: -794.750 where: short stacking energy: -312.926 Base-Backbone interact. energy: 0.670 local terms energy: -352.569309 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -79.762 flat angles C4'-P-C4' energy: -77.804 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -89.072 Dist. restrs. and SS energy: 27.274 (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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1075.931233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.931233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.363168 (E_RNA) where: Base-Base interactions energy: -734.863 where: short stacking energy: -286.826 Base-Backbone interact. energy: -1.633 local terms energy: -366.866778 where: bonds (distance) C4'-P energy: -72.781 bonds (distance) P-C4' energy: -69.873 flat angles C4'-P-C4' energy: -82.991 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: 27.432 (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: 11 Temperature: 1.350000 Total energy: -908.900051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.900051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.316523 (E_RNA) where: Base-Base interactions energy: -654.642 where: short stacking energy: -277.625 Base-Backbone interact. energy: -2.592 local terms energy: -291.082430 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 39.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1445.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.269805 (E_RNA) where: Base-Base interactions energy: -1028.548 where: short stacking energy: -410.123 Base-Backbone interact. energy: 0.660 local terms energy: -430.381310 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -83.237 flat angles C4'-P-C4' energy: -97.433 flat angles P-C4'-P energy: -61.006 tors. eta vs tors. theta energy: -116.279 Dist. restrs. and SS energy: 12.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1338.367732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.367732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.409439 (E_RNA) where: Base-Base interactions energy: -941.815 where: short stacking energy: -398.426 Base-Backbone interact. energy: -2.952 local terms energy: -414.642298 where: bonds (distance) C4'-P energy: -81.103 bonds (distance) P-C4' energy: -88.184 flat angles C4'-P-C4' energy: -85.548 flat angles P-C4'-P energy: -62.197 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: 21.042 (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: 12 Temperature: 1.000000 Total energy: -1383.296714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.296714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.256233 (E_RNA) where: Base-Base interactions energy: -997.810 where: short stacking energy: -407.909 Base-Backbone interact. energy: -2.682 local terms energy: -394.764268 where: bonds (distance) C4'-P energy: -79.933 bonds (distance) P-C4' energy: -71.430 flat angles C4'-P-C4' energy: -85.635 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -106.046 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1250.273734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.273734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.358026 (E_RNA) where: Base-Base interactions energy: -874.382 where: short stacking energy: -351.897 Base-Backbone interact. energy: -0.575 local terms energy: -387.401008 where: bonds (distance) C4'-P energy: -72.532 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -81.311 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1243.074522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.074522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.037062 (E_RNA) where: Base-Base interactions energy: -878.771 where: short stacking energy: -348.420 Base-Backbone interact. energy: -2.560 local terms energy: -369.705835 where: bonds (distance) C4'-P energy: -75.540 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -80.480 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1145.045161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.045161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.109272 (E_RNA) where: Base-Base interactions energy: -779.238 where: short stacking energy: -335.629 Base-Backbone interact. energy: -1.394 local terms energy: -392.477073 where: bonds (distance) C4'-P energy: -72.832 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -88.400 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -102.575 Dist. restrs. and SS energy: 28.064 (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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1164.344742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.344742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.735682 (E_RNA) where: Base-Base interactions energy: -829.137 where: short stacking energy: -318.837 Base-Backbone interact. energy: -1.122 local terms energy: -344.476745 where: bonds (distance) C4'-P energy: -65.570 bonds (distance) P-C4' energy: -75.133 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -50.303 tors. eta vs tors. theta energy: -76.740 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: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1098.447745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.447745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.376279 (E_RNA) where: Base-Base interactions energy: -768.971 where: short stacking energy: -334.939 Base-Backbone interact. energy: -0.747 local terms energy: -346.657964 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -72.224 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: 17.929 (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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1054.060365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.060365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.255892 (E_RNA) where: Base-Base interactions energy: -757.839 where: short stacking energy: -303.133 Base-Backbone interact. energy: -0.163 local terms energy: -315.254055 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: 19.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -963.295281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.295281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.935784 (E_RNA) where: Base-Base interactions energy: -683.817 where: short stacking energy: -293.130 Base-Backbone interact. energy: -0.982 local terms energy: -309.136530 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -75.694 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 30.641 (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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1448.486671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.486671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.922596 (E_RNA) where: Base-Base interactions energy: -1025.326 where: short stacking energy: -420.679 Base-Backbone interact. energy: -0.200 local terms energy: -433.395720 where: bonds (distance) C4'-P energy: -82.791 bonds (distance) P-C4' energy: -83.278 flat angles C4'-P-C4' energy: -95.952 flat angles P-C4'-P energy: -57.434 tors. eta vs tors. theta energy: -113.941 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1421.688257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.688257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.058417 (E_RNA) where: Base-Base interactions energy: -1014.161 where: short stacking energy: -416.461 Base-Backbone interact. energy: -3.419 local terms energy: -413.478972 where: bonds (distance) C4'-P energy: -89.021 bonds (distance) P-C4' energy: -79.830 flat angles C4'-P-C4' energy: -86.970 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -117.618 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1315.217517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.217517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.858830 (E_RNA) where: Base-Base interactions energy: -953.526 where: short stacking energy: -404.263 Base-Backbone interact. energy: -0.801 local terms energy: -377.531718 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -81.691 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -103.803 Dist. restrs. and SS energy: 16.641 (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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1295.122563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.122563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.740564 (E_RNA) where: Base-Base interactions energy: -919.982 where: short stacking energy: -345.696 Base-Backbone interact. energy: -2.396 local terms energy: -377.362257 where: bonds (distance) C4'-P energy: -73.280 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -82.872 flat angles P-C4'-P energy: -60.111 tors. eta vs tors. theta energy: -89.549 Dist. restrs. and SS energy: 4.618 (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: 13 Temperature: 1.100000 Total energy: -1245.435850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.435850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.154561 (E_RNA) where: Base-Base interactions energy: -877.835 where: short stacking energy: -362.102 Base-Backbone interact. energy: 1.007 local terms energy: -378.326323 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -76.770 flat angles C4'-P-C4' energy: -76.187 flat angles P-C4'-P energy: -57.180 tors. eta vs tors. theta energy: -101.653 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1266.984142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.984142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.340612 (E_RNA) where: Base-Base interactions energy: -906.288 where: short stacking energy: -367.939 Base-Backbone interact. energy: -1.985 local terms energy: -367.067813 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -88.534 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1129.910361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.910361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.705436 (E_RNA) where: Base-Base interactions energy: -789.047 where: short stacking energy: -307.520 Base-Backbone interact. energy: 0.478 local terms energy: -353.136134 where: bonds (distance) C4'-P energy: -78.827 bonds (distance) P-C4' energy: -70.404 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -50.676 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1148.586448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.586448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.026137 (E_RNA) where: Base-Base interactions energy: -816.463 where: short stacking energy: -342.789 Base-Backbone interact. energy: -0.605 local terms energy: -353.958798 where: bonds (distance) C4'-P energy: -66.304 bonds (distance) P-C4' energy: -74.226 flat angles C4'-P-C4' energy: -90.281 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -85.231 Dist. restrs. and SS energy: 22.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1144.918503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.918503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.998854 (E_RNA) where: Base-Base interactions energy: -801.795 where: short stacking energy: -318.373 Base-Backbone interact. energy: -1.987 local terms energy: -367.217222 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -75.337 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -89.168 Dist. restrs. and SS energy: 26.080 (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: 13 Temperature: 1.350000 Total energy: -978.866534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.866534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.048459 (E_RNA) where: Base-Base interactions energy: -711.987 where: short stacking energy: -277.837 Base-Backbone interact. energy: -2.390 local terms energy: -296.671446 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 32.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1450.728322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.728322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.944244 (E_RNA) where: Base-Base interactions energy: -1014.983 where: short stacking energy: -397.075 Base-Backbone interact. energy: -0.525 local terms energy: -445.436200 where: bonds (distance) C4'-P energy: -82.996 bonds (distance) P-C4' energy: -86.585 flat angles C4'-P-C4' energy: -105.188 flat angles P-C4'-P energy: -60.666 tors. eta vs tors. theta energy: -110.002 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1416.229973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.229973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.877745 (E_RNA) where: Base-Base interactions energy: -1011.854 where: short stacking energy: -427.871 Base-Backbone interact. energy: -4.686 local terms energy: -410.337265 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -82.650 flat angles C4'-P-C4' energy: -94.289 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -108.185 Dist. restrs. and SS energy: 10.648 (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: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1346.477092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.477092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.546370 (E_RNA) where: Base-Base interactions energy: -931.389 where: short stacking energy: -367.764 Base-Backbone interact. energy: -3.836 local terms energy: -416.320660 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -89.936 flat angles C4'-P-C4' energy: -95.641 flat angles P-C4'-P energy: -61.696 tors. eta vs tors. theta energy: -100.307 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1278.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.079086 (E_RNA) where: Base-Base interactions energy: -909.014 where: short stacking energy: -375.630 Base-Backbone interact. energy: 1.805 local terms energy: -386.870304 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -87.807 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 15.717 (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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1310.511433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.511433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.363737 (E_RNA) where: Base-Base interactions energy: -928.528 where: short stacking energy: -401.545 Base-Backbone interact. energy: -1.429 local terms energy: -393.407064 where: bonds (distance) C4'-P energy: -75.912 bonds (distance) P-C4' energy: -86.166 flat angles C4'-P-C4' energy: -79.023 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -101.903 Dist. restrs. and SS energy: 12.852 (S_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: -1227.122471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.122471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.734961 (E_RNA) where: Base-Base interactions energy: -851.687 where: short stacking energy: -362.916 Base-Backbone interact. energy: -0.772 local terms energy: -384.275657 where: bonds (distance) C4'-P energy: -75.474 bonds (distance) P-C4' energy: -80.310 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 9.612 (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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1205.902820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.902820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.885496 (E_RNA) where: Base-Base interactions energy: -853.071 where: short stacking energy: -363.943 Base-Backbone interact. energy: -1.294 local terms energy: -363.520572 where: bonds (distance) C4'-P energy: -74.361 bonds (distance) P-C4' energy: -80.811 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: 11.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1116.993193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.993193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.822193 (E_RNA) where: Base-Base interactions energy: -789.655 where: short stacking energy: -310.973 Base-Backbone interact. energy: 0.200 local terms energy: -345.367253 where: bonds (distance) C4'-P energy: -76.863 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -87.111 Dist. restrs. and SS energy: 17.829 (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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1141.751524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.751524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.343628 (E_RNA) where: Base-Base interactions energy: -787.040 where: short stacking energy: -318.590 Base-Backbone interact. energy: -4.161 local terms energy: -375.142649 where: bonds (distance) C4'-P energy: -72.726 bonds (distance) P-C4' energy: -81.745 flat angles C4'-P-C4' energy: -81.137 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -84.755 Dist. restrs. and SS energy: 24.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1007.015077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.015077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.151955 (E_RNA) where: Base-Base interactions energy: -737.932 where: short stacking energy: -287.024 Base-Backbone interact. energy: -0.229 local terms energy: -289.991339 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1444.159947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.159947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.859254 (E_RNA) where: Base-Base interactions energy: -1015.017 where: short stacking energy: -414.900 Base-Backbone interact. energy: -3.260 local terms energy: -437.582044 where: bonds (distance) C4'-P energy: -87.650 bonds (distance) P-C4' energy: -92.113 flat angles C4'-P-C4' energy: -96.371 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -106.408 Dist. restrs. and SS energy: 11.699 (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: 15 Temperature: 0.950000 Total energy: -1450.013504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.013504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.820717 (E_RNA) where: Base-Base interactions energy: -1015.379 where: short stacking energy: -418.941 Base-Backbone interact. energy: -2.269 local terms energy: -442.173059 where: bonds (distance) C4'-P energy: -86.512 bonds (distance) P-C4' energy: -85.308 flat angles C4'-P-C4' energy: -89.595 flat angles P-C4'-P energy: -57.996 tors. eta vs tors. theta energy: -122.761 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1363.065147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.065147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.717958 (E_RNA) where: Base-Base interactions energy: -958.100 where: short stacking energy: -386.869 Base-Backbone interact. energy: -1.161 local terms energy: -408.456811 where: bonds (distance) C4'-P energy: -87.321 bonds (distance) P-C4' energy: -88.281 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -103.518 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1319.916131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.916131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.318062 (E_RNA) where: Base-Base interactions energy: -944.410 where: short stacking energy: -376.426 Base-Backbone interact. energy: 0.321 local terms energy: -382.228694 where: bonds (distance) C4'-P energy: -73.762 bonds (distance) P-C4' energy: -75.233 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -64.979 tors. eta vs tors. theta energy: -85.567 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1246.849262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.896152 (E_RNA) where: Base-Base interactions energy: -885.928 where: short stacking energy: -371.475 Base-Backbone interact. energy: 3.079 local terms energy: -378.047529 where: bonds (distance) C4'-P energy: -75.656 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -92.235 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -94.499 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1197.043492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.043492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.627504 (E_RNA) where: Base-Base interactions energy: -856.620 where: short stacking energy: -360.364 Base-Backbone interact. energy: -0.105 local terms energy: -357.902601 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: 17.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1191.522689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.522689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.098956 (E_RNA) where: Base-Base interactions energy: -841.531 where: short stacking energy: -356.302 Base-Backbone interact. energy: -0.379 local terms energy: -363.188464 where: bonds (distance) C4'-P energy: -63.120 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -82.003 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -100.819 Dist. restrs. and SS energy: 13.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1179.511577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.511577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.521418 (E_RNA) where: Base-Base interactions energy: -854.921 where: short stacking energy: -357.084 Base-Backbone interact. energy: 7.005 local terms energy: -342.605032 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -84.476 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 11.010 (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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1104.392544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.392544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.255069 (E_RNA) where: Base-Base interactions energy: -798.224 where: short stacking energy: -323.027 Base-Backbone interact. energy: 1.577 local terms energy: -326.607622 where: bonds (distance) C4'-P energy: -72.735 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -83.782 Dist. restrs. and SS energy: 18.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1084.304380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.304380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.220955 (E_RNA) where: Base-Base interactions energy: -793.422 where: short stacking energy: -321.494 Base-Backbone interact. energy: -2.357 local terms energy: -308.442250 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -72.851 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: 19.917 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1488.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.311249 (E_RNA) where: Base-Base interactions energy: -1052.485 where: short stacking energy: -430.547 Base-Backbone interact. energy: -0.837 local terms energy: -438.989181 where: bonds (distance) C4'-P energy: -81.233 bonds (distance) P-C4' energy: -85.623 flat angles C4'-P-C4' energy: -93.262 flat angles P-C4'-P energy: -61.090 tors. eta vs tors. theta energy: -117.781 Dist. restrs. and SS energy: 3.545 (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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1407.879710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.879710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.904441 (E_RNA) where: Base-Base interactions energy: -998.613 where: short stacking energy: -402.916 Base-Backbone interact. energy: 0.449 local terms energy: -420.740927 where: bonds (distance) C4'-P energy: -89.355 bonds (distance) P-C4' energy: -80.084 flat angles C4'-P-C4' energy: -81.173 flat angles P-C4'-P energy: -68.168 tors. eta vs tors. theta energy: -101.961 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1398.029728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.029728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.480641 (E_RNA) where: Base-Base interactions energy: -992.896 where: short stacking energy: -406.403 Base-Backbone interact. energy: -1.295 local terms energy: -407.289520 where: bonds (distance) C4'-P energy: -85.415 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -84.381 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -101.986 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1386.485839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.485839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.178896 (E_RNA) where: Base-Base interactions energy: -973.519 where: short stacking energy: -388.545 Base-Backbone interact. energy: -1.066 local terms energy: -415.593186 where: bonds (distance) C4'-P energy: -86.050 bonds (distance) P-C4' energy: -75.253 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -64.148 tors. eta vs tors. theta energy: -106.989 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1284.687793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.687793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.096445 (E_RNA) where: Base-Base interactions energy: -923.938 where: short stacking energy: -374.386 Base-Backbone interact. energy: -2.100 local terms energy: -368.058784 where: bonds (distance) C4'-P energy: -67.915 bonds (distance) P-C4' energy: -77.019 flat angles C4'-P-C4' energy: -84.479 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -96.477 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1219.276996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.276996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.621897 (E_RNA) where: Base-Base interactions energy: -865.086 where: short stacking energy: -337.401 Base-Backbone interact. energy: -1.156 local terms energy: -364.379726 where: bonds (distance) C4'-P energy: -81.820 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: 11.345 (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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1195.401518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.401518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.248381 (E_RNA) where: Base-Base interactions energy: -855.041 where: short stacking energy: -335.029 Base-Backbone interact. energy: -1.939 local terms energy: -351.268672 where: bonds (distance) C4'-P energy: -65.640 bonds (distance) P-C4' energy: -82.743 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -83.091 Dist. restrs. and SS energy: 12.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1170.791280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.791280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.683622 (E_RNA) where: Base-Base interactions energy: -830.526 where: short stacking energy: -343.208 Base-Backbone interact. energy: -0.636 local terms energy: -353.520746 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -70.778 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -90.662 Dist. restrs. and SS energy: 13.892 (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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1170.917436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.917436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.813301 (E_RNA) where: Base-Base interactions energy: -825.732 where: short stacking energy: -327.515 Base-Backbone interact. energy: -2.612 local terms energy: -355.468735 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -73.236 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -92.716 Dist. restrs. and SS energy: 12.896 (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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1125.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.667232 (E_RNA) where: Base-Base interactions energy: -805.679 where: short stacking energy: -322.978 Base-Backbone interact. energy: -0.931 local terms energy: -333.056365 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -75.770 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: 14.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1500.828728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.828728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.464660 (E_RNA) where: Base-Base interactions energy: -1053.614 where: short stacking energy: -441.062 Base-Backbone interact. energy: -1.952 local terms energy: -451.898766 where: bonds (distance) C4'-P energy: -87.403 bonds (distance) P-C4' energy: -75.596 flat angles C4'-P-C4' energy: -94.029 flat angles P-C4'-P energy: -69.938 tors. eta vs tors. theta energy: -124.932 Dist. restrs. and SS energy: 6.636 (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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1521.548943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.548943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.910667 (E_RNA) where: Base-Base interactions energy: -1079.104 where: short stacking energy: -439.091 Base-Backbone interact. energy: -0.883 local terms energy: -445.923743 where: bonds (distance) C4'-P energy: -82.862 bonds (distance) P-C4' energy: -85.944 flat angles C4'-P-C4' energy: -98.388 flat angles P-C4'-P energy: -67.642 tors. eta vs tors. theta energy: -111.089 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1380.741650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.741650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.739628 (E_RNA) where: Base-Base interactions energy: -979.433 where: short stacking energy: -400.853 Base-Backbone interact. energy: -3.223 local terms energy: -410.083531 where: bonds (distance) C4'-P energy: -80.007 bonds (distance) P-C4' energy: -67.217 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -105.674 Dist. restrs. and SS energy: 11.998 (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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1372.222061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.222061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.359461 (E_RNA) where: Base-Base interactions energy: -973.045 where: short stacking energy: -402.212 Base-Backbone interact. energy: -1.065 local terms energy: -406.250011 where: bonds (distance) C4'-P energy: -83.223 bonds (distance) P-C4' energy: -81.818 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -53.187 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: 8.137 (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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1298.940791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.940791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.207836 (E_RNA) where: Base-Base interactions energy: -918.409 where: short stacking energy: -405.057 Base-Backbone interact. energy: 5.611 local terms energy: -396.409604 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -89.519 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -106.026 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1172.343078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.343078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.906221 (E_RNA) where: Base-Base interactions energy: -838.667 where: short stacking energy: -313.621 Base-Backbone interact. energy: 5.113 local terms energy: -358.352135 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 19.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1170.965851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.965851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.059275 (E_RNA) where: Base-Base interactions energy: -840.554 where: short stacking energy: -337.560 Base-Backbone interact. energy: -0.996 local terms energy: -344.509542 where: bonds (distance) C4'-P energy: -72.050 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: 15.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1198.311932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.311932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.356869 (E_RNA) where: Base-Base interactions energy: -869.193 where: short stacking energy: -349.314 Base-Backbone interact. energy: 1.320 local terms energy: -348.483394 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -59.534 tors. eta vs tors. theta energy: -83.819 Dist. restrs. and SS energy: 18.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1107.099212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.099212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.258437 (E_RNA) where: Base-Base interactions energy: -792.815 where: short stacking energy: -319.754 Base-Backbone interact. energy: -1.144 local terms energy: -330.299863 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -84.582 flat angles P-C4'-P energy: -51.029 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 17.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1074.032902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.032902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.782923 (E_RNA) where: Base-Base interactions energy: -766.225 where: short stacking energy: -295.859 Base-Backbone interact. energy: 0.316 local terms energy: -323.873968 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -82.751 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: 15.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1538.908324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.908324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.361719 (E_RNA) where: Base-Base interactions energy: -1089.366 where: short stacking energy: -455.855 Base-Backbone interact. energy: -1.398 local terms energy: -453.597972 where: bonds (distance) C4'-P energy: -88.427 bonds (distance) P-C4' energy: -81.554 flat angles C4'-P-C4' energy: -98.830 flat angles P-C4'-P energy: -63.829 tors. eta vs tors. theta energy: -120.958 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1480.336393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.336393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.073067 (E_RNA) where: Base-Base interactions energy: -1051.830 where: short stacking energy: -436.922 Base-Backbone interact. energy: 1.331 local terms energy: -433.573896 where: bonds (distance) C4'-P energy: -82.331 bonds (distance) P-C4' energy: -86.161 flat angles C4'-P-C4' energy: -90.631 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -114.618 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1453.505202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.505202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.951881 (E_RNA) where: Base-Base interactions energy: -1046.761 where: short stacking energy: -429.490 Base-Backbone interact. energy: -0.140 local terms energy: -411.050602 where: bonds (distance) C4'-P energy: -79.644 bonds (distance) P-C4' energy: -70.416 flat angles C4'-P-C4' energy: -86.968 flat angles P-C4'-P energy: -65.601 tors. eta vs tors. theta energy: -108.422 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1372.520896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.520896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.342948 (E_RNA) where: Base-Base interactions energy: -979.075 where: short stacking energy: -399.588 Base-Backbone interact. energy: -1.463 local terms energy: -402.805132 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -87.894 flat angles P-C4'-P energy: -56.449 tors. eta vs tors. theta energy: -111.126 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1279.648168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.648168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.172359 (E_RNA) where: Base-Base interactions energy: -892.590 where: short stacking energy: -376.081 Base-Backbone interact. energy: -0.768 local terms energy: -397.814673 where: bonds (distance) C4'-P energy: -73.561 bonds (distance) P-C4' energy: -80.821 flat angles C4'-P-C4' energy: -77.459 flat angles P-C4'-P energy: -63.210 tors. eta vs tors. theta energy: -102.763 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1235.177680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.177680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.850294 (E_RNA) where: Base-Base interactions energy: -884.723 where: short stacking energy: -352.785 Base-Backbone interact. energy: -0.380 local terms energy: -363.746440 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -78.059 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -92.230 Dist. restrs. and SS energy: 13.673 (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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1212.367101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.367101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.049945 (E_RNA) where: Base-Base interactions energy: -866.820 where: short stacking energy: -360.417 Base-Backbone interact. energy: 1.165 local terms energy: -362.394621 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -73.453 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -93.008 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1145.457483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.457483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.584606 (E_RNA) where: Base-Base interactions energy: -819.508 where: short stacking energy: -326.574 Base-Backbone interact. energy: 0.286 local terms energy: -345.363211 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: 19.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1144.493807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.480138 (E_RNA) where: Base-Base interactions energy: -818.170 where: short stacking energy: -321.286 Base-Backbone interact. energy: -0.552 local terms energy: -344.758212 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -56.964 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: 18.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1102.751889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.751889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.367176 (E_RNA) where: Base-Base interactions energy: -781.873 where: short stacking energy: -333.149 Base-Backbone interact. energy: -1.556 local terms energy: -336.938216 where: bonds (distance) C4'-P energy: -72.624 bonds (distance) P-C4' energy: -70.196 flat angles C4'-P-C4' energy: -72.342 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: 17.615 (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: 19 Temperature: 0.900000 Total energy: -1511.505050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.505050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.919942 (E_RNA) where: Base-Base interactions energy: -1060.356 where: short stacking energy: -427.314 Base-Backbone interact. energy: -2.678 local terms energy: -453.885500 where: bonds (distance) C4'-P energy: -95.005 bonds (distance) P-C4' energy: -84.080 flat angles C4'-P-C4' energy: -94.451 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -118.026 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1454.127575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.127575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.475206 (E_RNA) where: Base-Base interactions energy: -1024.935 where: short stacking energy: -413.957 Base-Backbone interact. energy: -0.559 local terms energy: -436.980847 where: bonds (distance) C4'-P energy: -90.159 bonds (distance) P-C4' energy: -90.754 flat angles C4'-P-C4' energy: -86.992 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: -107.872 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1445.862509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.862509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.506095 (E_RNA) where: Base-Base interactions energy: -1009.425 where: short stacking energy: -419.796 Base-Backbone interact. energy: -1.085 local terms energy: -438.995707 where: bonds (distance) C4'-P energy: -81.827 bonds (distance) P-C4' energy: -82.859 flat angles C4'-P-C4' energy: -92.132 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -125.008 Dist. restrs. and SS energy: 3.644 (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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1374.879345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.879345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.597256 (E_RNA) where: Base-Base interactions energy: -961.295 where: short stacking energy: -389.500 Base-Backbone interact. energy: -0.652 local terms energy: -419.650481 where: bonds (distance) C4'-P energy: -77.819 bonds (distance) P-C4' energy: -74.748 flat angles C4'-P-C4' energy: -97.687 flat angles P-C4'-P energy: -65.051 tors. eta vs tors. theta energy: -104.345 Dist. restrs. and SS energy: 6.718 (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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1323.605345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.605345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.139021 (E_RNA) where: Base-Base interactions energy: -922.412 where: short stacking energy: -387.175 Base-Backbone interact. energy: 1.396 local terms energy: -412.122565 where: bonds (distance) C4'-P energy: -72.407 bonds (distance) P-C4' energy: -83.120 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -118.749 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1241.916804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.916804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.706755 (E_RNA) where: Base-Base interactions energy: -902.508 where: short stacking energy: -356.915 Base-Backbone interact. energy: 9.002 local terms energy: -360.200620 where: bonds (distance) C4'-P energy: -69.729 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -94.889 Dist. restrs. and SS energy: 11.790 (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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1206.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.368278 (E_RNA) where: Base-Base interactions energy: -871.674 where: short stacking energy: -367.044 Base-Backbone interact. energy: 1.319 local terms energy: -354.013405 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -99.411 Dist. restrs. and SS energy: 17.682 (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: 19 Temperature: 1.250000 Total energy: -1154.254516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.254516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.965271 (E_RNA) where: Base-Base interactions energy: -816.672 where: short stacking energy: -345.524 Base-Backbone interact. energy: 0.003 local terms energy: -353.296938 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -91.658 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -94.009 Dist. restrs. and SS energy: 15.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1077.614556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.614556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.516415 (E_RNA) where: Base-Base interactions energy: -765.748 where: short stacking energy: -305.970 Base-Backbone interact. energy: 3.959 local terms energy: -338.727085 where: bonds (distance) C4'-P energy: -78.307 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: 22.902 (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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1142.511062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.511062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.775468 (E_RNA) where: Base-Base interactions energy: -808.588 where: short stacking energy: -337.553 Base-Backbone interact. energy: 2.528 local terms energy: -357.715730 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -76.586 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: 21.264 (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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1504.657992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.657992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.543055 (E_RNA) where: Base-Base interactions energy: -1074.893 where: short stacking energy: -460.072 Base-Backbone interact. energy: -1.992 local terms energy: -435.658862 where: bonds (distance) C4'-P energy: -83.207 bonds (distance) P-C4' energy: -73.459 flat angles C4'-P-C4' energy: -90.674 flat angles P-C4'-P energy: -62.213 tors. eta vs tors. theta energy: -126.106 Dist. restrs. and SS energy: 7.885 (S_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: -1460.104112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.104112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.077022 (E_RNA) where: Base-Base interactions energy: -1026.311 where: short stacking energy: -441.922 Base-Backbone interact. energy: 0.239 local terms energy: -445.004138 where: bonds (distance) C4'-P energy: -83.336 bonds (distance) P-C4' energy: -80.228 flat angles C4'-P-C4' energy: -93.107 flat angles P-C4'-P energy: -65.136 tors. eta vs tors. theta energy: -123.197 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1448.795251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.795251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.229784 (E_RNA) where: Base-Base interactions energy: -1037.656 where: short stacking energy: -429.667 Base-Backbone interact. energy: -1.326 local terms energy: -415.247860 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -84.131 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -117.369 Dist. restrs. and SS energy: 5.435 (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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1365.580930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.580930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.929602 (E_RNA) where: Base-Base interactions energy: -974.244 where: short stacking energy: -406.535 Base-Backbone interact. energy: 0.327 local terms energy: -401.013402 where: bonds (distance) C4'-P energy: -75.589 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -109.435 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1332.852676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.852676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.393425 (E_RNA) where: Base-Base interactions energy: -926.554 where: short stacking energy: -371.919 Base-Backbone interact. energy: -0.067 local terms energy: -411.771475 where: bonds (distance) C4'-P energy: -77.644 bonds (distance) P-C4' energy: -77.680 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -63.523 tors. eta vs tors. theta energy: -106.673 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1285.860017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.860017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.034431 (E_RNA) where: Base-Base interactions energy: -913.048 where: short stacking energy: -379.674 Base-Backbone interact. energy: 0.419 local terms energy: -380.405385 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -86.738 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -103.363 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1260.233087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.233087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.121924 (E_RNA) where: Base-Base interactions energy: -889.306 where: short stacking energy: -353.134 Base-Backbone interact. energy: -0.576 local terms energy: -380.239694 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -80.471 flat angles C4'-P-C4' energy: -87.458 flat angles P-C4'-P energy: -51.090 tors. eta vs tors. theta energy: -97.757 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1140.189105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.189105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.309063 (E_RNA) where: Base-Base interactions energy: -829.145 where: short stacking energy: -342.491 Base-Backbone interact. energy: -1.292 local terms energy: -324.871398 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -70.789 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -91.005 Dist. restrs. and SS energy: 15.120 (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: 20 Temperature: 1.300000 Total energy: -1169.608190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.608190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.208923 (E_RNA) where: Base-Base interactions energy: -838.035 where: short stacking energy: -338.214 Base-Backbone interact. energy: -2.382 local terms energy: -343.792310 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -69.179 flat angles C4'-P-C4' energy: -87.773 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -87.198 Dist. restrs. and SS energy: 14.601 (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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1078.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.507910 (E_RNA) where: Base-Base interactions energy: -776.289 where: short stacking energy: -330.038 Base-Backbone interact. energy: -1.722 local terms energy: -334.497337 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -86.872 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -81.937 Dist. restrs. and SS energy: 34.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1524.243929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.243929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.653374 (E_RNA) where: Base-Base interactions energy: -1085.152 where: short stacking energy: -435.947 Base-Backbone interact. energy: -2.803 local terms energy: -441.698282 where: bonds (distance) C4'-P energy: -72.745 bonds (distance) P-C4' energy: -89.223 flat angles C4'-P-C4' energy: -96.097 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -119.980 Dist. restrs. and SS energy: 5.409 (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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1510.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.434814 (E_RNA) where: Base-Base interactions energy: -1085.359 where: short stacking energy: -427.652 Base-Backbone interact. energy: -3.024 local terms energy: -427.052027 where: bonds (distance) C4'-P energy: -72.917 bonds (distance) P-C4' energy: -73.907 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -121.599 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1447.376565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.376565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.166768 (E_RNA) where: Base-Base interactions energy: -1025.561 where: short stacking energy: -423.832 Base-Backbone interact. energy: -0.733 local terms energy: -426.872561 where: bonds (distance) C4'-P energy: -76.221 bonds (distance) P-C4' energy: -83.797 flat angles C4'-P-C4' energy: -96.754 flat angles P-C4'-P energy: -58.160 tors. eta vs tors. theta energy: -111.941 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1404.540190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.540190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.495828 (E_RNA) where: Base-Base interactions energy: -1007.923 where: short stacking energy: -399.361 Base-Backbone interact. energy: -0.495 local terms energy: -404.077895 where: bonds (distance) C4'-P energy: -75.560 bonds (distance) P-C4' energy: -76.173 flat angles C4'-P-C4' energy: -90.847 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -111.694 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1350.857729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.857729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.735220 (E_RNA) where: Base-Base interactions energy: -961.742 where: short stacking energy: -393.248 Base-Backbone interact. energy: -2.354 local terms energy: -391.639606 where: bonds (distance) C4'-P energy: -66.951 bonds (distance) P-C4' energy: -80.662 flat angles C4'-P-C4' energy: -79.687 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -108.577 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1298.399018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.399018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.898629 (E_RNA) where: Base-Base interactions energy: -933.252 where: short stacking energy: -385.358 Base-Backbone interact. energy: -1.047 local terms energy: -375.599741 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -75.649 flat angles C4'-P-C4' energy: -76.885 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -105.152 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: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1293.853415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.715613 (E_RNA) where: Base-Base interactions energy: -920.197 where: short stacking energy: -355.071 Base-Backbone interact. energy: -1.595 local terms energy: -385.923522 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -76.230 flat angles C4'-P-C4' energy: -77.061 flat angles P-C4'-P energy: -67.518 tors. eta vs tors. theta energy: -96.890 Dist. restrs. and SS energy: 13.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1248.023105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.023105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.959855 (E_RNA) where: Base-Base interactions energy: -913.497 where: short stacking energy: -392.259 Base-Backbone interact. energy: -3.005 local terms energy: -347.457393 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -71.848 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -101.893 Dist. restrs. and SS energy: 15.937 (S_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: 21 Temperature: 1.300000 Total energy: -1147.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.729177 (E_RNA) where: Base-Base interactions energy: -812.252 where: short stacking energy: -336.107 Base-Backbone interact. energy: -1.771 local terms energy: -349.706150 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -78.722 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -97.758 Dist. restrs. and SS energy: 16.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1055.326793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.326793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.122016 (E_RNA) where: Base-Base interactions energy: -734.417 where: short stacking energy: -301.226 Base-Backbone interact. energy: -2.063 local terms energy: -344.642785 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -68.078 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -84.140 Dist. restrs. and SS energy: 25.795 (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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1546.082680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.082680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.345681 (E_RNA) where: Base-Base interactions energy: -1087.340 where: short stacking energy: -456.142 Base-Backbone interact. energy: -2.211 local terms energy: -463.795104 where: bonds (distance) C4'-P energy: -83.434 bonds (distance) P-C4' energy: -95.527 flat angles C4'-P-C4' energy: -89.813 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -123.749 Dist. restrs. and SS energy: 7.263 (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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1512.353529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.353529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.982735 (E_RNA) where: Base-Base interactions energy: -1099.147 where: short stacking energy: -431.286 Base-Backbone interact. energy: -0.609 local terms energy: -418.226930 where: bonds (distance) C4'-P energy: -72.053 bonds (distance) P-C4' energy: -82.109 flat angles C4'-P-C4' energy: -90.693 flat angles P-C4'-P energy: -57.793 tors. eta vs tors. theta energy: -115.579 Dist. restrs. and SS energy: 5.629 (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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1429.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.165447 (E_RNA) where: Base-Base interactions energy: -1016.189 where: short stacking energy: -393.781 Base-Backbone interact. energy: 2.673 local terms energy: -421.649210 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -95.374 flat angles P-C4'-P energy: -69.592 tors. eta vs tors. theta energy: -109.316 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1418.105576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.105576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.218624 (E_RNA) where: Base-Base interactions energy: -1003.116 where: short stacking energy: -422.803 Base-Backbone interact. energy: 0.163 local terms energy: -421.266340 where: bonds (distance) C4'-P energy: -79.439 bonds (distance) P-C4' energy: -75.383 flat angles C4'-P-C4' energy: -89.867 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -116.364 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1315.553355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.553355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.085168 (E_RNA) where: Base-Base interactions energy: -913.141 where: short stacking energy: -386.222 Base-Backbone interact. energy: -2.274 local terms energy: -406.670205 where: bonds (distance) C4'-P energy: -79.288 bonds (distance) P-C4' energy: -73.615 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -100.472 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1311.990850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.990850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.796517 (E_RNA) where: Base-Base interactions energy: -930.455 where: short stacking energy: -390.058 Base-Backbone interact. energy: 0.109 local terms energy: -394.451306 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -70.406 flat angles C4'-P-C4' energy: -90.351 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -110.378 Dist. restrs. and SS energy: 12.806 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1282.904019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.904019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.679084 (E_RNA) where: Base-Base interactions energy: -930.508 where: short stacking energy: -386.209 Base-Backbone interact. energy: -0.667 local terms energy: -367.504163 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -117.486 Dist. restrs. and SS energy: 15.775 (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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1295.114706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.114706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.984107 (E_RNA) where: Base-Base interactions energy: -922.190 where: short stacking energy: -382.716 Base-Backbone interact. energy: 2.268 local terms energy: -387.062722 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -92.719 flat angles P-C4'-P energy: -56.541 tors. eta vs tors. theta energy: -111.524 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1153.592241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.592241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.625287 (E_RNA) where: Base-Base interactions energy: -828.818 where: short stacking energy: -340.590 Base-Backbone interact. energy: -0.049 local terms energy: -339.758492 where: bonds (distance) C4'-P energy: -74.286 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -92.147 Dist. restrs. and SS energy: 15.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1092.985492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.985492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.919353 (E_RNA) where: Base-Base interactions energy: -790.662 where: short stacking energy: -335.036 Base-Backbone interact. energy: -1.788 local terms energy: -328.469165 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -61.488 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -88.835 Dist. restrs. and SS energy: 27.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1520.218120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.218120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.131641 (E_RNA) where: Base-Base interactions energy: -1095.349 where: short stacking energy: -472.802 Base-Backbone interact. energy: -1.792 local terms energy: -429.990706 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -85.176 flat angles C4'-P-C4' energy: -88.087 flat angles P-C4'-P energy: -66.369 tors. eta vs tors. theta energy: -125.657 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1531.539955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.539955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.883733 (E_RNA) where: Base-Base interactions energy: -1096.564 where: short stacking energy: -435.209 Base-Backbone interact. energy: -0.560 local terms energy: -436.759676 where: bonds (distance) C4'-P energy: -78.332 bonds (distance) P-C4' energy: -85.541 flat angles C4'-P-C4' energy: -93.093 flat angles P-C4'-P energy: -56.683 tors. eta vs tors. theta energy: -123.111 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1400.239924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.239924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.801259 (E_RNA) where: Base-Base interactions energy: -988.994 where: short stacking energy: -387.540 Base-Backbone interact. energy: -2.921 local terms energy: -415.886245 where: bonds (distance) C4'-P energy: -79.188 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -85.364 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -105.969 Dist. restrs. and SS energy: 7.561 (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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1425.741897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.741897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.918646 (E_RNA) where: Base-Base interactions energy: -1008.686 where: short stacking energy: -419.707 Base-Backbone interact. energy: -2.298 local terms energy: -420.934660 where: bonds (distance) C4'-P energy: -73.302 bonds (distance) P-C4' energy: -84.322 flat angles C4'-P-C4' energy: -87.108 flat angles P-C4'-P energy: -60.281 tors. eta vs tors. theta energy: -115.922 Dist. restrs. and SS energy: 6.177 (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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1338.378334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.378334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.745533 (E_RNA) where: Base-Base interactions energy: -954.154 where: short stacking energy: -389.550 Base-Backbone interact. energy: -1.521 local terms energy: -393.070887 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -75.437 flat angles C4'-P-C4' energy: -86.460 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -107.759 Dist. restrs. and SS energy: 10.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1338.282673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.282673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.289583 (E_RNA) where: Base-Base interactions energy: -930.427 where: short stacking energy: -383.176 Base-Backbone interact. energy: -1.821 local terms energy: -415.041818 where: bonds (distance) C4'-P energy: -80.179 bonds (distance) P-C4' energy: -74.540 flat angles C4'-P-C4' energy: -80.048 flat angles P-C4'-P energy: -69.846 tors. eta vs tors. theta energy: -110.430 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1295.645408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.645408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.655333 (E_RNA) where: Base-Base interactions energy: -919.277 where: short stacking energy: -370.966 Base-Backbone interact. energy: -3.803 local terms energy: -381.575067 where: bonds (distance) C4'-P energy: -74.150 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -83.811 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -108.205 Dist. restrs. and SS energy: 9.010 (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: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1248.197864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.197864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.863180 (E_RNA) where: Base-Base interactions energy: -890.319 where: short stacking energy: -354.964 Base-Backbone interact. energy: -2.695 local terms energy: -368.849022 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -69.046 flat angles C4'-P-C4' energy: -88.611 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -100.729 Dist. restrs. and SS energy: 13.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1106.300386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.300386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.635150 (E_RNA) where: Base-Base interactions energy: -790.115 where: short stacking energy: -323.468 Base-Backbone interact. energy: 1.853 local terms energy: -338.372560 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -76.991 flat angles C4'-P-C4' energy: -80.754 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 20.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1070.542484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.542484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.706832 (E_RNA) where: Base-Base interactions energy: -734.768 where: short stacking energy: -311.474 Base-Backbone interact. energy: -2.941 local terms energy: -354.997296 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -78.561 flat angles C4'-P-C4' energy: -79.466 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -91.539 Dist. restrs. and SS energy: 22.164 (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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1536.159497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.159497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.682526 (E_RNA) where: Base-Base interactions energy: -1109.481 where: short stacking energy: -444.973 Base-Backbone interact. energy: 0.541 local terms energy: -433.741766 where: bonds (distance) C4'-P energy: -78.902 bonds (distance) P-C4' energy: -71.666 flat angles C4'-P-C4' energy: -92.312 flat angles P-C4'-P energy: -70.702 tors. eta vs tors. theta energy: -120.159 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1517.360714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.360714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.657109 (E_RNA) where: Base-Base interactions energy: -1097.388 where: short stacking energy: -429.811 Base-Backbone interact. energy: -1.078 local terms energy: -423.190859 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -71.294 flat angles C4'-P-C4' energy: -80.447 flat angles P-C4'-P energy: -72.628 tors. eta vs tors. theta energy: -114.167 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1411.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.818252 (E_RNA) where: Base-Base interactions energy: -1012.881 where: short stacking energy: -405.649 Base-Backbone interact. energy: -1.823 local terms energy: -405.113447 where: bonds (distance) C4'-P energy: -64.726 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -85.537 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -112.760 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1379.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.283195 (E_RNA) where: Base-Base interactions energy: -968.914 where: short stacking energy: -382.101 Base-Backbone interact. energy: -1.239 local terms energy: -413.130117 where: bonds (distance) C4'-P energy: -83.938 bonds (distance) P-C4' energy: -81.070 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -59.489 tors. eta vs tors. theta energy: -109.537 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1379.702227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.702227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.700221 (E_RNA) where: Base-Base interactions energy: -979.143 where: short stacking energy: -407.324 Base-Backbone interact. energy: 2.493 local terms energy: -412.049516 where: bonds (distance) C4'-P energy: -79.456 bonds (distance) P-C4' energy: -85.468 flat angles C4'-P-C4' energy: -86.781 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -108.277 Dist. restrs. and SS energy: 8.998 (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: 24 Temperature: 1.150000 Total energy: -1325.870221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.870221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.122919 (E_RNA) where: Base-Base interactions energy: -956.642 where: short stacking energy: -395.846 Base-Backbone interact. energy: 2.599 local terms energy: -387.079593 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -57.961 tors. eta vs tors. theta energy: -118.038 Dist. restrs. and SS energy: 15.253 (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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1267.960690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.960690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.715524 (E_RNA) where: Base-Base interactions energy: -931.986 where: short stacking energy: -379.888 Base-Backbone interact. energy: 4.277 local terms energy: -361.006411 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -104.921 Dist. restrs. and SS energy: 20.755 (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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1266.205803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.205803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.442260 (E_RNA) where: Base-Base interactions energy: -894.606 where: short stacking energy: -355.254 Base-Backbone interact. energy: 1.778 local terms energy: -377.615123 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -73.772 flat angles C4'-P-C4' energy: -83.678 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -104.471 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1124.268763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.268763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.925961 (E_RNA) where: Base-Base interactions energy: -813.795 where: short stacking energy: -312.198 Base-Backbone interact. energy: 2.985 local terms energy: -330.115745 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -80.424 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -82.554 Dist. restrs. and SS energy: 16.657 (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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1085.334449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.334449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.393754 (E_RNA) where: Base-Base interactions energy: -787.562 where: short stacking energy: -323.927 Base-Backbone interact. energy: -2.280 local terms energy: -315.551733 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -79.398 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: 20.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1522.631758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.631758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.977170 (E_RNA) where: Base-Base interactions energy: -1075.547 where: short stacking energy: -456.257 Base-Backbone interact. energy: 3.442 local terms energy: -457.871945 where: bonds (distance) C4'-P energy: -82.722 bonds (distance) P-C4' energy: -78.802 flat angles C4'-P-C4' energy: -99.535 flat angles P-C4'-P energy: -64.471 tors. eta vs tors. theta energy: -132.341 Dist. restrs. and SS energy: 7.345 (S_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: 25 Temperature: 0.950000 Total energy: -1516.975659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.975659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.397135 (E_RNA) where: Base-Base interactions energy: -1085.712 where: short stacking energy: -430.556 Base-Backbone interact. energy: -1.575 local terms energy: -434.110303 where: bonds (distance) C4'-P energy: -76.795 bonds (distance) P-C4' energy: -80.366 flat angles C4'-P-C4' energy: -102.528 flat angles P-C4'-P energy: -53.582 tors. eta vs tors. theta energy: -120.838 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1454.249770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.249770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.022039 (E_RNA) where: Base-Base interactions energy: -1032.233 where: short stacking energy: -416.286 Base-Backbone interact. energy: -1.931 local terms energy: -428.857979 where: bonds (distance) C4'-P energy: -77.657 bonds (distance) P-C4' energy: -90.814 flat angles C4'-P-C4' energy: -91.978 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -109.034 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1381.633966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.795894 (E_RNA) where: Base-Base interactions energy: -974.568 where: short stacking energy: -386.269 Base-Backbone interact. energy: -3.598 local terms energy: -412.629967 where: bonds (distance) C4'-P energy: -86.181 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -90.525 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1344.127770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.127770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.454694 (E_RNA) where: Base-Base interactions energy: -977.371 where: short stacking energy: -408.592 Base-Backbone interact. energy: -2.696 local terms energy: -372.387667 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -86.460 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -111.233 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1315.240885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.240885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.717420 (E_RNA) where: Base-Base interactions energy: -925.639 where: short stacking energy: -381.675 Base-Backbone interact. energy: -1.294 local terms energy: -404.784215 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -84.172 flat angles P-C4'-P energy: -69.161 tors. eta vs tors. theta energy: -111.607 Dist. restrs. and SS energy: 16.477 (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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1294.729032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.729032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.236153 (E_RNA) where: Base-Base interactions energy: -913.553 where: short stacking energy: -379.963 Base-Backbone interact. energy: -0.110 local terms energy: -394.573663 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -79.229 flat angles C4'-P-C4' energy: -86.063 flat angles P-C4'-P energy: -51.446 tors. eta vs tors. theta energy: -112.711 Dist. restrs. and SS energy: 13.507 (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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1248.670680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.670680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.904849 (E_RNA) where: Base-Base interactions energy: -870.033 where: short stacking energy: -354.688 Base-Backbone interact. energy: -0.153 local terms energy: -389.719271 where: bonds (distance) C4'-P energy: -75.047 bonds (distance) P-C4' energy: -78.726 flat angles C4'-P-C4' energy: -84.706 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -100.244 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1095.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.027001 (E_RNA) where: Base-Base interactions energy: -807.554 where: short stacking energy: -316.002 Base-Backbone interact. energy: -2.289 local terms energy: -303.183311 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 17.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1080.593046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.593046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.072696 (E_RNA) where: Base-Base interactions energy: -741.335 where: short stacking energy: -317.389 Base-Backbone interact. energy: -1.323 local terms energy: -359.415388 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -88.883 Dist. restrs. and SS energy: 21.480 (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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1539.328753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.328753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.823508 (E_RNA) where: Base-Base interactions energy: -1091.701 where: short stacking energy: -449.261 Base-Backbone interact. energy: 3.665 local terms energy: -457.787590 where: bonds (distance) C4'-P energy: -88.803 bonds (distance) P-C4' energy: -82.992 flat angles C4'-P-C4' energy: -90.874 flat angles P-C4'-P energy: -71.169 tors. eta vs tors. theta energy: -123.949 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1510.626641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.626641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.383719 (E_RNA) where: Base-Base interactions energy: -1088.880 where: short stacking energy: -439.567 Base-Backbone interact. energy: -0.912 local terms energy: -423.591801 where: bonds (distance) C4'-P energy: -77.871 bonds (distance) P-C4' energy: -81.247 flat angles C4'-P-C4' energy: -90.598 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -125.298 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1458.165403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.165403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.269026 (E_RNA) where: Base-Base interactions energy: -1035.781 where: short stacking energy: -423.141 Base-Backbone interact. energy: -2.344 local terms energy: -427.143898 where: bonds (distance) C4'-P energy: -73.277 bonds (distance) P-C4' energy: -83.805 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -114.720 Dist. restrs. and SS energy: 7.104 (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: 26 Temperature: 1.050000 Total energy: -1434.811736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.811736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.049321 (E_RNA) where: Base-Base interactions energy: -1027.660 where: short stacking energy: -418.637 Base-Backbone interact. energy: 0.609 local terms energy: -412.999172 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -82.297 flat angles C4'-P-C4' energy: -91.826 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -116.569 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1349.448435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.448435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.263164 (E_RNA) where: Base-Base interactions energy: -958.744 where: short stacking energy: -402.763 Base-Backbone interact. energy: 0.268 local terms energy: -401.787151 where: bonds (distance) C4'-P energy: -77.375 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -87.684 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -109.920 Dist. restrs. and SS energy: 10.815 (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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1319.463122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.463122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.340039 (E_RNA) where: Base-Base interactions energy: -923.643 where: short stacking energy: -386.650 Base-Backbone interact. energy: -0.823 local terms energy: -404.874486 where: bonds (distance) C4'-P energy: -76.056 bonds (distance) P-C4' energy: -89.383 flat angles C4'-P-C4' energy: -74.494 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -108.717 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1291.046389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.046389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.209181 (E_RNA) where: Base-Base interactions energy: -914.270 where: short stacking energy: -373.178 Base-Backbone interact. energy: -0.563 local terms energy: -384.376026 where: bonds (distance) C4'-P energy: -75.958 bonds (distance) P-C4' energy: -86.413 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -105.126 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1242.451318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.451318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.533873 (E_RNA) where: Base-Base interactions energy: -904.889 where: short stacking energy: -360.251 Base-Backbone interact. energy: 5.088 local terms energy: -358.732621 where: bonds (distance) C4'-P energy: -78.399 bonds (distance) P-C4' energy: -69.191 flat angles C4'-P-C4' energy: -78.323 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -101.020 Dist. restrs. and SS energy: 16.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1074.798623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.798623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.263558 (E_RNA) where: Base-Base interactions energy: -783.084 where: short stacking energy: -308.325 Base-Backbone interact. energy: -2.803 local terms energy: -307.376788 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -81.986 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 18.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1107.872161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.872161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.891662 (E_RNA) where: Base-Base interactions energy: -826.606 where: short stacking energy: -325.193 Base-Backbone interact. energy: 9.321 local terms energy: -310.606195 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -69.284 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: 20.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1532.169409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.169409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.397142 (E_RNA) where: Base-Base interactions energy: -1086.463 where: short stacking energy: -447.031 Base-Backbone interact. energy: 8.391 local terms energy: -461.324370 where: bonds (distance) C4'-P energy: -82.706 bonds (distance) P-C4' energy: -84.523 flat angles C4'-P-C4' energy: -99.116 flat angles P-C4'-P energy: -67.810 tors. eta vs tors. theta energy: -127.169 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1544.147945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.147945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.028483 (E_RNA) where: Base-Base interactions energy: -1113.853 where: short stacking energy: -449.092 Base-Backbone interact. energy: -2.160 local terms energy: -431.015662 where: bonds (distance) C4'-P energy: -74.032 bonds (distance) P-C4' energy: -77.070 flat angles C4'-P-C4' energy: -86.353 flat angles P-C4'-P energy: -70.120 tors. eta vs tors. theta energy: -123.441 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1430.792890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.792890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.836120 (E_RNA) where: Base-Base interactions energy: -1038.447 where: short stacking energy: -422.740 Base-Backbone interact. energy: -1.527 local terms energy: -399.862036 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -92.506 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -111.744 Dist. restrs. and SS energy: 9.043 (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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1412.998852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.998852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.176039 (E_RNA) where: Base-Base interactions energy: -994.332 where: short stacking energy: -416.417 Base-Backbone interact. energy: 5.331 local terms energy: -432.174572 where: bonds (distance) C4'-P energy: -82.377 bonds (distance) P-C4' energy: -77.037 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -120.769 Dist. restrs. and SS energy: 8.177 (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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1362.732564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.732564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.248948 (E_RNA) where: Base-Base interactions energy: -976.876 where: short stacking energy: -412.952 Base-Backbone interact. energy: -3.748 local terms energy: -399.624597 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -89.536 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -119.246 Dist. restrs. and SS energy: 17.516 (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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1342.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.082372 (E_RNA) where: Base-Base interactions energy: -977.741 where: short stacking energy: -395.350 Base-Backbone interact. energy: -1.085 local terms energy: -373.256469 where: bonds (distance) C4'-P energy: -75.728 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -84.584 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -105.575 Dist. restrs. and SS energy: 9.634 (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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1282.651247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.651247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.649847 (E_RNA) where: Base-Base interactions energy: -911.700 where: short stacking energy: -382.999 Base-Backbone interact. energy: -2.583 local terms energy: -378.366893 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -73.198 flat angles P-C4'-P energy: -63.937 tors. eta vs tors. theta energy: -111.688 Dist. restrs. and SS energy: 9.999 (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: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1224.664836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.664836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.990620 (E_RNA) where: Base-Base interactions energy: -877.548 where: short stacking energy: -340.332 Base-Backbone interact. energy: 0.367 local terms energy: -363.810141 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -79.295 flat angles P-C4'-P energy: -53.791 tors. eta vs tors. theta energy: -89.116 Dist. restrs. and SS energy: 16.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1088.768969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.768969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.722563 (E_RNA) where: Base-Base interactions energy: -762.201 where: short stacking energy: -308.674 Base-Backbone interact. energy: -1.637 local terms energy: -349.885207 where: bonds (distance) C4'-P energy: -70.630 bonds (distance) P-C4' energy: -76.292 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: 24.954 (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: 27 Temperature: 1.350000 Total energy: -1092.232093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.232093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.401054 (E_RNA) where: Base-Base interactions energy: -797.080 where: short stacking energy: -317.687 Base-Backbone interact. energy: -1.448 local terms energy: -307.872442 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 14.169 (S_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: 28 Temperature: 0.900000 Total energy: -1560.278155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.278155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.277164 (E_RNA) where: Base-Base interactions energy: -1116.662 where: short stacking energy: -428.058 Base-Backbone interact. energy: -1.096 local terms energy: -443.519420 where: bonds (distance) C4'-P energy: -87.194 bonds (distance) P-C4' energy: -79.291 flat angles C4'-P-C4' energy: -96.505 flat angles P-C4'-P energy: -60.697 tors. eta vs tors. theta energy: -119.833 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1482.884438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.884438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.675497 (E_RNA) where: Base-Base interactions energy: -1050.486 where: short stacking energy: -433.323 Base-Backbone interact. energy: 0.654 local terms energy: -438.843032 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -80.267 flat angles C4'-P-C4' energy: -92.522 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -128.974 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: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1453.067440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.067440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.158890 (E_RNA) where: Base-Base interactions energy: -1010.987 where: short stacking energy: -424.926 Base-Backbone interact. energy: -0.465 local terms energy: -452.707120 where: bonds (distance) C4'-P energy: -88.149 bonds (distance) P-C4' energy: -72.421 flat angles C4'-P-C4' energy: -104.045 flat angles P-C4'-P energy: -64.660 tors. eta vs tors. theta energy: -123.432 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1382.225193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.225193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.067943 (E_RNA) where: Base-Base interactions energy: -984.969 where: short stacking energy: -419.335 Base-Backbone interact. energy: -1.758 local terms energy: -402.341641 where: bonds (distance) C4'-P energy: -78.725 bonds (distance) P-C4' energy: -84.613 flat angles C4'-P-C4' energy: -89.592 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -100.784 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1397.418993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.485266 (E_RNA) where: Base-Base interactions energy: -993.716 where: short stacking energy: -403.208 Base-Backbone interact. energy: -3.121 local terms energy: -411.648579 where: bonds (distance) C4'-P energy: -79.768 bonds (distance) P-C4' energy: -82.979 flat angles C4'-P-C4' energy: -84.259 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -110.824 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1335.779878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.779878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.327668 (E_RNA) where: Base-Base interactions energy: -949.795 where: short stacking energy: -377.006 Base-Backbone interact. energy: -2.160 local terms energy: -393.372626 where: bonds (distance) C4'-P energy: -81.833 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -110.701 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1299.767903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.767903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.743478 (E_RNA) where: Base-Base interactions energy: -919.486 where: short stacking energy: -377.177 Base-Backbone interact. energy: -2.241 local terms energy: -390.016372 where: bonds (distance) C4'-P energy: -76.581 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -81.273 flat angles P-C4'-P energy: -53.936 tors. eta vs tors. theta energy: -105.824 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1231.978437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.978437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.885398 (E_RNA) where: Base-Base interactions energy: -878.375 where: short stacking energy: -361.271 Base-Backbone interact. energy: 0.731 local terms energy: -370.241452 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -102.396 Dist. restrs. and SS energy: 15.907 (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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1125.777725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.777725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.669911 (E_RNA) where: Base-Base interactions energy: -811.203 where: short stacking energy: -345.253 Base-Backbone interact. energy: -2.009 local terms energy: -342.457683 where: bonds (distance) C4'-P energy: -70.870 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -83.532 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: 29.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1078.280891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.280891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.632454 (E_RNA) where: Base-Base interactions energy: -793.085 where: short stacking energy: -298.114 Base-Backbone interact. energy: 4.065 local terms energy: -301.612548 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -67.599 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 12.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1566.194106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.194106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.656397 (E_RNA) where: Base-Base interactions energy: -1115.525 where: short stacking energy: -447.088 Base-Backbone interact. energy: -0.397 local terms energy: -452.734066 where: bonds (distance) C4'-P energy: -88.535 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -98.780 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -120.959 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1478.404758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.404758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.390179 (E_RNA) where: Base-Base interactions energy: -1027.283 where: short stacking energy: -434.447 Base-Backbone interact. energy: -2.298 local terms energy: -455.809034 where: bonds (distance) C4'-P energy: -94.553 bonds (distance) P-C4' energy: -75.267 flat angles C4'-P-C4' energy: -96.360 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -125.227 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1468.344607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.344607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.299236 (E_RNA) where: Base-Base interactions energy: -1047.649 where: short stacking energy: -430.616 Base-Backbone interact. energy: 2.186 local terms energy: -428.835415 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -94.009 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -123.038 Dist. restrs. and SS energy: 5.955 (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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1418.044757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.044757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.781714 (E_RNA) where: Base-Base interactions energy: -1013.379 where: short stacking energy: -414.897 Base-Backbone interact. energy: 1.139 local terms energy: -412.541636 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -85.735 flat angles C4'-P-C4' energy: -84.584 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 6.737 (S_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: 29 Temperature: 1.100000 Total energy: -1363.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.041731 (E_RNA) where: Base-Base interactions energy: -947.651 where: short stacking energy: -404.779 Base-Backbone interact. energy: 0.167 local terms energy: -427.557651 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -81.471 flat angles C4'-P-C4' energy: -90.701 flat angles P-C4'-P energy: -70.930 tors. eta vs tors. theta energy: -115.191 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1336.021673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.021673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.315027 (E_RNA) where: Base-Base interactions energy: -959.892 where: short stacking energy: -374.546 Base-Backbone interact. energy: -3.313 local terms energy: -379.110307 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -78.212 flat angles C4'-P-C4' energy: -88.322 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -104.435 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1298.464634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.464634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.767811 (E_RNA) where: Base-Base interactions energy: -928.679 where: short stacking energy: -373.044 Base-Backbone interact. energy: -0.804 local terms energy: -382.284891 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -79.352 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -104.581 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1149.523852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.523852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.654092 (E_RNA) where: Base-Base interactions energy: -835.359 where: short stacking energy: -356.125 Base-Backbone interact. energy: -0.326 local terms energy: -336.968962 where: bonds (distance) C4'-P energy: -68.112 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -81.711 Dist. restrs. and SS energy: 23.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1184.382434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.382434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.663255 (E_RNA) where: Base-Base interactions energy: -863.373 where: short stacking energy: -367.776 Base-Backbone interact. energy: -1.862 local terms energy: -338.428526 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -83.730 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -98.476 Dist. restrs. and SS energy: 19.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1082.677821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.677821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.430087 (E_RNA) where: Base-Base interactions energy: -764.636 where: short stacking energy: -289.054 Base-Backbone interact. energy: 3.169 local terms energy: -338.962895 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -74.022 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 17.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1553.573419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.573419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.168207 (E_RNA) where: Base-Base interactions energy: -1093.136 where: short stacking energy: -445.907 Base-Backbone interact. energy: 2.419 local terms energy: -466.450505 where: bonds (distance) C4'-P energy: -86.945 bonds (distance) P-C4' energy: -79.783 flat angles C4'-P-C4' energy: -100.725 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -127.249 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1477.656723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.656723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.027533 (E_RNA) where: Base-Base interactions energy: -1043.904 where: short stacking energy: -422.349 Base-Backbone interact. energy: -1.958 local terms energy: -436.164866 where: bonds (distance) C4'-P energy: -76.536 bonds (distance) P-C4' energy: -77.339 flat angles C4'-P-C4' energy: -97.311 flat angles P-C4'-P energy: -63.920 tors. eta vs tors. theta energy: -121.059 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1459.847897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.847897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.368884 (E_RNA) where: Base-Base interactions energy: -1038.592 where: short stacking energy: -405.784 Base-Backbone interact. energy: -4.046 local terms energy: -421.731797 where: bonds (distance) C4'-P energy: -69.550 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -67.454 tors. eta vs tors. theta energy: -121.114 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1437.800164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.800164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.168801 (E_RNA) where: Base-Base interactions energy: -1025.069 where: short stacking energy: -439.434 Base-Backbone interact. energy: 0.489 local terms energy: -424.589290 where: bonds (distance) C4'-P energy: -88.535 bonds (distance) P-C4' energy: -70.084 flat angles C4'-P-C4' energy: -90.048 flat angles P-C4'-P energy: -59.528 tors. eta vs tors. theta energy: -116.394 Dist. restrs. and SS energy: 11.369 (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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1381.282127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.282127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.428946 (E_RNA) where: Base-Base interactions energy: -955.713 where: short stacking energy: -403.236 Base-Backbone interact. energy: 0.780 local terms energy: -435.496244 where: bonds (distance) C4'-P energy: -84.926 bonds (distance) P-C4' energy: -82.900 flat angles C4'-P-C4' energy: -91.579 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -112.036 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1362.218852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.218852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.981361 (E_RNA) where: Base-Base interactions energy: -934.872 where: short stacking energy: -394.188 Base-Backbone interact. energy: 0.787 local terms energy: -436.896703 where: bonds (distance) C4'-P energy: -75.950 bonds (distance) P-C4' energy: -77.751 flat angles C4'-P-C4' energy: -100.971 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -121.710 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1267.660546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.660546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.434077 (E_RNA) where: Base-Base interactions energy: -895.451 where: short stacking energy: -356.055 Base-Backbone interact. energy: -2.531 local terms energy: -377.451587 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -75.499 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -54.871 tors. eta vs tors. theta energy: -105.362 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1177.402675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.402675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.417578 (E_RNA) where: Base-Base interactions energy: -834.096 where: short stacking energy: -313.551 Base-Backbone interact. energy: -0.647 local terms energy: -355.674588 where: bonds (distance) C4'-P energy: -77.472 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -91.050 Dist. restrs. and SS energy: 13.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1214.862818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.862818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.184889 (E_RNA) where: Base-Base interactions energy: -868.271 where: short stacking energy: -352.401 Base-Backbone interact. energy: -1.536 local terms energy: -364.378438 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -56.041 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 19.322 (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: 30 Temperature: 1.350000 Total energy: -1070.383725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.383725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.687705 (E_RNA) where: Base-Base interactions energy: -776.935 where: short stacking energy: -298.779 Base-Backbone interact. energy: -0.887 local terms energy: -311.865603 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -70.267 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -72.095 Dist. restrs. and SS energy: 19.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1563.987818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.987818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.575432 (E_RNA) where: Base-Base interactions energy: -1108.539 where: short stacking energy: -467.785 Base-Backbone interact. energy: 1.318 local terms energy: -458.353752 where: bonds (distance) C4'-P energy: -77.643 bonds (distance) P-C4' energy: -90.468 flat angles C4'-P-C4' energy: -103.266 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -121.912 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1495.882987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.882987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.605080 (E_RNA) where: Base-Base interactions energy: -1057.052 where: short stacking energy: -445.339 Base-Backbone interact. energy: -0.361 local terms energy: -445.191974 where: bonds (distance) C4'-P energy: -86.299 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -94.440 flat angles P-C4'-P energy: -63.698 tors. eta vs tors. theta energy: -122.274 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1475.356820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.356820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.677469 (E_RNA) where: Base-Base interactions energy: -1052.172 where: short stacking energy: -419.249 Base-Backbone interact. energy: 2.394 local terms energy: -430.900177 where: bonds (distance) C4'-P energy: -79.834 bonds (distance) P-C4' energy: -87.022 flat angles C4'-P-C4' energy: -89.054 flat angles P-C4'-P energy: -59.098 tors. eta vs tors. theta energy: -115.893 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1396.462974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.462974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.084583 (E_RNA) where: Base-Base interactions energy: -998.011 where: short stacking energy: -413.989 Base-Backbone interact. energy: -1.146 local terms energy: -412.927426 where: bonds (distance) C4'-P energy: -83.434 bonds (distance) P-C4' energy: -69.213 flat angles C4'-P-C4' energy: -85.485 flat angles P-C4'-P energy: -60.801 tors. eta vs tors. theta energy: -113.994 Dist. restrs. and SS energy: 15.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1373.366746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.366746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.479588 (E_RNA) where: Base-Base interactions energy: -986.645 where: short stacking energy: -422.546 Base-Backbone interact. energy: -1.264 local terms energy: -395.570591 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -83.300 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -113.614 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1327.214285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.214285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.032279 (E_RNA) where: Base-Base interactions energy: -927.795 where: short stacking energy: -400.133 Base-Backbone interact. energy: 0.140 local terms energy: -410.376497 where: bonds (distance) C4'-P energy: -75.585 bonds (distance) P-C4' energy: -83.227 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -109.626 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1263.921971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.921971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.051394 (E_RNA) where: Base-Base interactions energy: -883.208 where: short stacking energy: -375.086 Base-Backbone interact. energy: -2.733 local terms energy: -392.110890 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -84.481 flat angles C4'-P-C4' energy: -78.492 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -99.789 Dist. restrs. and SS energy: 14.129 (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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1210.815410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.815410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.717562 (E_RNA) where: Base-Base interactions energy: -849.831 where: short stacking energy: -352.249 Base-Backbone interact. energy: -0.590 local terms energy: -379.296532 where: bonds (distance) C4'-P energy: -73.981 bonds (distance) P-C4' energy: -79.536 flat angles C4'-P-C4' energy: -79.491 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: 18.902 (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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1167.310758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.310758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.638466 (E_RNA) where: Base-Base interactions energy: -842.892 where: short stacking energy: -340.191 Base-Backbone interact. energy: 0.071 local terms energy: -342.817967 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: 18.328 (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: 31 Temperature: 1.350000 Total energy: -1037.629083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.629083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.486749 (E_RNA) where: Base-Base interactions energy: -770.488 where: short stacking energy: -301.444 Base-Backbone interact. energy: -0.566 local terms energy: -291.432928 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -69.323 flat angles C4'-P-C4' energy: -74.634 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 24.858 (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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1575.701150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.701150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.360945 (E_RNA) where: Base-Base interactions energy: -1099.840 where: short stacking energy: -450.244 Base-Backbone interact. energy: -0.756 local terms energy: -478.764669 where: bonds (distance) C4'-P energy: -91.073 bonds (distance) P-C4' energy: -86.317 flat angles C4'-P-C4' energy: -101.211 flat angles P-C4'-P energy: -75.946 tors. eta vs tors. theta energy: -124.217 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1502.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.832967 (E_RNA) where: Base-Base interactions energy: -1053.567 where: short stacking energy: -438.186 Base-Backbone interact. energy: -1.250 local terms energy: -452.015690 where: bonds (distance) C4'-P energy: -85.111 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -93.080 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -127.293 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1482.859978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.859978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.486279 (E_RNA) where: Base-Base interactions energy: -1063.588 where: short stacking energy: -418.267 Base-Backbone interact. energy: -2.332 local terms energy: -422.565942 where: bonds (distance) C4'-P energy: -88.120 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -83.538 flat angles P-C4'-P energy: -58.395 tors. eta vs tors. theta energy: -118.436 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1421.421897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.421897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.760812 (E_RNA) where: Base-Base interactions energy: -1005.008 where: short stacking energy: -434.404 Base-Backbone interact. energy: -0.673 local terms energy: -431.079415 where: bonds (distance) C4'-P energy: -74.438 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -101.753 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -112.426 Dist. restrs. and SS energy: 15.339 (S_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: 32 Temperature: 1.100000 Total energy: -1384.463880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.463880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.093966 (E_RNA) where: Base-Base interactions energy: -995.151 where: short stacking energy: -418.309 Base-Backbone interact. energy: -2.007 local terms energy: -397.935913 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -73.305 flat angles C4'-P-C4' energy: -86.672 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -117.487 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1352.716850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.716850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.467799 (E_RNA) where: Base-Base interactions energy: -954.795 where: short stacking energy: -401.834 Base-Backbone interact. energy: -0.419 local terms energy: -418.253449 where: bonds (distance) C4'-P energy: -85.193 bonds (distance) P-C4' energy: -73.082 flat angles C4'-P-C4' energy: -92.672 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -116.190 Dist. restrs. and SS energy: 20.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1234.807063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.807063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.563832 (E_RNA) where: Base-Base interactions energy: -889.831 where: short stacking energy: -358.927 Base-Backbone interact. energy: -1.268 local terms energy: -351.465131 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1227.272171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.922237 (E_RNA) where: Base-Base interactions energy: -879.540 where: short stacking energy: -371.657 Base-Backbone interact. energy: 4.931 local terms energy: -370.313187 where: bonds (distance) C4'-P energy: -78.689 bonds (distance) P-C4' energy: -68.643 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -96.132 Dist. restrs. and SS energy: 17.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1187.483377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.483377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.561269 (E_RNA) where: Base-Base interactions energy: -845.928 where: short stacking energy: -315.022 Base-Backbone interact. energy: 8.015 local terms energy: -364.648289 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -77.150 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -75.227 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1052.328530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.328530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.636587 (E_RNA) where: Base-Base interactions energy: -779.819 where: short stacking energy: -318.800 Base-Backbone interact. energy: -2.091 local terms energy: -292.726689 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -72.857 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 22.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1572.001577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.001577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.650754 (E_RNA) where: Base-Base interactions energy: -1120.730 where: short stacking energy: -466.838 Base-Backbone interact. energy: 5.847 local terms energy: -459.767953 where: bonds (distance) C4'-P energy: -81.719 bonds (distance) P-C4' energy: -86.201 flat angles C4'-P-C4' energy: -92.125 flat angles P-C4'-P energy: -67.445 tors. eta vs tors. theta energy: -132.277 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1479.751886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.751886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.724123 (E_RNA) where: Base-Base interactions energy: -1045.156 where: short stacking energy: -448.036 Base-Backbone interact. energy: -0.327 local terms energy: -442.241446 where: bonds (distance) C4'-P energy: -88.190 bonds (distance) P-C4' energy: -85.809 flat angles C4'-P-C4' energy: -89.784 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -125.098 Dist. restrs. and SS energy: 7.972 (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: 33 Temperature: 1.000000 Total energy: -1479.744979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.744979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.041733 (E_RNA) where: Base-Base interactions energy: -1055.130 where: short stacking energy: -437.919 Base-Backbone interact. energy: 0.359 local terms energy: -432.270869 where: bonds (distance) C4'-P energy: -77.101 bonds (distance) P-C4' energy: -75.172 flat angles C4'-P-C4' energy: -93.130 flat angles P-C4'-P energy: -62.788 tors. eta vs tors. theta energy: -124.080 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1416.393521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.393521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.192049 (E_RNA) where: Base-Base interactions energy: -1017.170 where: short stacking energy: -413.152 Base-Backbone interact. energy: 4.400 local terms energy: -417.422910 where: bonds (distance) C4'-P energy: -81.617 bonds (distance) P-C4' energy: -78.318 flat angles C4'-P-C4' energy: -86.583 flat angles P-C4'-P energy: -61.353 tors. eta vs tors. theta energy: -109.552 Dist. restrs. and SS energy: 13.799 (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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1385.379800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.379800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.925153 (E_RNA) where: Base-Base interactions energy: -984.037 where: short stacking energy: -403.507 Base-Backbone interact. energy: -1.856 local terms energy: -410.031861 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -85.773 flat angles C4'-P-C4' energy: -86.749 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -109.729 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1335.626631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.626631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.038908 (E_RNA) where: Base-Base interactions energy: -940.804 where: short stacking energy: -391.999 Base-Backbone interact. energy: 1.438 local terms energy: -406.673561 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -85.783 flat angles C4'-P-C4' energy: -85.974 flat angles P-C4'-P energy: -55.734 tors. eta vs tors. theta energy: -107.992 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1258.257451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.257451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.742231 (E_RNA) where: Base-Base interactions energy: -901.700 where: short stacking energy: -360.466 Base-Backbone interact. energy: -2.830 local terms energy: -363.212405 where: bonds (distance) C4'-P energy: -73.103 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -80.903 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -91.147 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1263.501854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.501854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.387054 (E_RNA) where: Base-Base interactions energy: -914.650 where: short stacking energy: -378.342 Base-Backbone interact. energy: -0.874 local terms energy: -361.862812 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -69.911 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -103.375 Dist. restrs. and SS energy: 13.885 (S_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: 33 Temperature: 1.300000 Total energy: -1133.128310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.128310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.392415 (E_RNA) where: Base-Base interactions energy: -835.617 where: short stacking energy: -355.776 Base-Backbone interact. energy: -1.694 local terms energy: -323.081224 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -83.831 Dist. restrs. and SS energy: 27.264 (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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1056.553229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.553229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.909169 (E_RNA) where: Base-Base interactions energy: -806.865 where: short stacking energy: -307.715 Base-Backbone interact. energy: 6.791 local terms energy: -270.834356 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 14.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1576.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.642218 (E_RNA) where: Base-Base interactions energy: -1110.617 where: short stacking energy: -460.332 Base-Backbone interact. energy: -2.204 local terms energy: -465.820813 where: bonds (distance) C4'-P energy: -86.751 bonds (distance) P-C4' energy: -85.812 flat angles C4'-P-C4' energy: -93.122 flat angles P-C4'-P energy: -74.289 tors. eta vs tors. theta energy: -125.847 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1495.680865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.680865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.477273 (E_RNA) where: Base-Base interactions energy: -1046.681 where: short stacking energy: -427.179 Base-Backbone interact. energy: -1.820 local terms energy: -452.976002 where: bonds (distance) C4'-P energy: -80.893 bonds (distance) P-C4' energy: -88.925 flat angles C4'-P-C4' energy: -101.337 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -120.573 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1494.899885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.899885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.753915 (E_RNA) where: Base-Base interactions energy: -1051.231 where: short stacking energy: -433.962 Base-Backbone interact. energy: -2.391 local terms energy: -446.131548 where: bonds (distance) C4'-P energy: -81.546 bonds (distance) P-C4' energy: -85.224 flat angles C4'-P-C4' energy: -98.794 flat angles P-C4'-P energy: -62.435 tors. eta vs tors. theta energy: -118.134 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1420.991744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.991744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.495108 (E_RNA) where: Base-Base interactions energy: -1004.839 where: short stacking energy: -408.813 Base-Backbone interact. energy: -1.787 local terms energy: -424.869339 where: bonds (distance) C4'-P energy: -79.581 bonds (distance) P-C4' energy: -83.764 flat angles C4'-P-C4' energy: -82.958 flat angles P-C4'-P energy: -67.808 tors. eta vs tors. theta energy: -110.757 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1338.798915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.798915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.358016 (E_RNA) where: Base-Base interactions energy: -962.766 where: short stacking energy: -405.225 Base-Backbone interact. energy: 2.196 local terms energy: -397.788223 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -75.697 flat angles C4'-P-C4' energy: -86.601 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -122.517 Dist. restrs. and SS energy: 19.559 (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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1374.850632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.850632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.861339 (E_RNA) where: Base-Base interactions energy: -958.081 where: short stacking energy: -383.801 Base-Backbone interact. energy: -1.194 local terms energy: -427.586896 where: bonds (distance) C4'-P energy: -89.147 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -89.754 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -113.445 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1259.950953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.950953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.349144 (E_RNA) where: Base-Base interactions energy: -879.715 where: short stacking energy: -353.149 Base-Backbone interact. energy: 1.522 local terms energy: -391.155729 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -81.107 flat angles C4'-P-C4' energy: -88.238 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -102.230 Dist. restrs. and SS energy: 9.398 (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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1275.987196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.987196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.248231 (E_RNA) where: Base-Base interactions energy: -931.632 where: short stacking energy: -387.054 Base-Backbone interact. energy: -1.075 local terms energy: -355.540871 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -103.980 Dist. restrs. and SS energy: 12.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1152.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.018814 (E_RNA) where: Base-Base interactions energy: -827.602 where: short stacking energy: -331.763 Base-Backbone interact. energy: -1.072 local terms energy: -342.344896 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -84.286 Dist. restrs. and SS energy: 18.397 (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: 34 Temperature: 1.350000 Total energy: -1082.172854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.172854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.348631 (E_RNA) where: Base-Base interactions energy: -783.221 where: short stacking energy: -291.371 Base-Backbone interact. energy: 2.106 local terms energy: -315.233903 where: bonds (distance) C4'-P energy: -80.496 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -72.568 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1562.154201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.154201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.150064 (E_RNA) where: Base-Base interactions energy: -1078.443 where: short stacking energy: -456.164 Base-Backbone interact. energy: -0.691 local terms energy: -485.016252 where: bonds (distance) C4'-P energy: -94.470 bonds (distance) P-C4' energy: -93.136 flat angles C4'-P-C4' energy: -101.216 flat angles P-C4'-P energy: -69.077 tors. eta vs tors. theta energy: -127.117 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1509.172366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.172366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.622542 (E_RNA) where: Base-Base interactions energy: -1057.616 where: short stacking energy: -433.062 Base-Backbone interact. energy: -1.001 local terms energy: -455.004947 where: bonds (distance) C4'-P energy: -86.010 bonds (distance) P-C4' energy: -89.837 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -75.054 tors. eta vs tors. theta energy: -123.659 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: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1455.214666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.214666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.439597 (E_RNA) where: Base-Base interactions energy: -1024.838 where: short stacking energy: -407.124 Base-Backbone interact. energy: -2.919 local terms energy: -436.683069 where: bonds (distance) C4'-P energy: -85.014 bonds (distance) P-C4' energy: -74.511 flat angles C4'-P-C4' energy: -96.856 flat angles P-C4'-P energy: -59.085 tors. eta vs tors. theta energy: -121.217 Dist. restrs. and SS energy: 9.225 (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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1408.883596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.883596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.828311 (E_RNA) where: Base-Base interactions energy: -985.647 where: short stacking energy: -400.675 Base-Backbone interact. energy: 2.241 local terms energy: -433.421885 where: bonds (distance) C4'-P energy: -94.830 bonds (distance) P-C4' energy: -88.416 flat angles C4'-P-C4' energy: -84.661 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -112.728 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1367.851777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.851777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.938375 (E_RNA) where: Base-Base interactions energy: -955.724 where: short stacking energy: -400.201 Base-Backbone interact. energy: -0.471 local terms energy: -419.743573 where: bonds (distance) C4'-P energy: -78.033 bonds (distance) P-C4' energy: -83.159 flat angles C4'-P-C4' energy: -77.150 flat angles P-C4'-P energy: -69.827 tors. eta vs tors. theta energy: -111.575 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1370.169102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.169102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.595770 (E_RNA) where: Base-Base interactions energy: -965.655 where: short stacking energy: -403.843 Base-Backbone interact. energy: -0.782 local terms energy: -413.158877 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -88.943 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -115.905 Dist. restrs. and SS energy: 9.427 (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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1252.248850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.248850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.131873 (E_RNA) where: Base-Base interactions energy: -888.400 where: short stacking energy: -377.212 Base-Backbone interact. energy: 0.299 local terms energy: -378.030375 where: bonds (distance) C4'-P energy: -80.368 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -83.777 flat angles P-C4'-P energy: -59.187 tors. eta vs tors. theta energy: -90.077 Dist. restrs. and SS energy: 13.883 (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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1228.571485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.571485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.360037 (E_RNA) where: Base-Base interactions energy: -867.159 where: short stacking energy: -361.536 Base-Backbone interact. energy: -3.486 local terms energy: -370.715475 where: bonds (distance) C4'-P energy: -81.329 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -84.670 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -99.727 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1155.160833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.160833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.879336 (E_RNA) where: Base-Base interactions energy: -838.211 where: short stacking energy: -352.297 Base-Backbone interact. energy: 0.985 local terms energy: -335.654023 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -82.509 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -85.140 Dist. restrs. and SS energy: 17.719 (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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1129.742286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.742286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.727898 (E_RNA) where: Base-Base interactions energy: -813.595 where: short stacking energy: -319.902 Base-Backbone interact. energy: -2.366 local terms energy: -326.767494 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: 12.986 (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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1572.538861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.538861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.693539 (E_RNA) where: Base-Base interactions energy: -1093.285 where: short stacking energy: -468.176 Base-Backbone interact. energy: -1.436 local terms energy: -478.972321 where: bonds (distance) C4'-P energy: -87.069 bonds (distance) P-C4' energy: -87.235 flat angles C4'-P-C4' energy: -99.819 flat angles P-C4'-P energy: -71.276 tors. eta vs tors. theta energy: -133.573 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1503.057448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.057448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.422940 (E_RNA) where: Base-Base interactions energy: -1068.991 where: short stacking energy: -444.812 Base-Backbone interact. energy: -3.103 local terms energy: -434.329131 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -87.721 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -59.354 tors. eta vs tors. theta energy: -130.412 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1433.231089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.231089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.238900 (E_RNA) where: Base-Base interactions energy: -1000.661 where: short stacking energy: -389.579 Base-Backbone interact. energy: 0.134 local terms energy: -439.712477 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -83.298 flat angles C4'-P-C4' energy: -88.896 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -117.272 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1368.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.982528 (E_RNA) where: Base-Base interactions energy: -970.572 where: short stacking energy: -400.846 Base-Backbone interact. energy: -1.547 local terms energy: -411.863531 where: bonds (distance) C4'-P energy: -85.271 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -86.290 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -107.594 Dist. restrs. and SS energy: 15.202 (S_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: 36 Temperature: 1.100000 Total energy: -1365.253275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.253275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.340890 (E_RNA) where: Base-Base interactions energy: -953.997 where: short stacking energy: -392.707 Base-Backbone interact. energy: -1.422 local terms energy: -420.921865 where: bonds (distance) C4'-P energy: -75.387 bonds (distance) P-C4' energy: -87.565 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -114.513 Dist. restrs. and SS energy: 11.088 (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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1360.762934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.762934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.803579 (E_RNA) where: Base-Base interactions energy: -967.623 where: short stacking energy: -406.840 Base-Backbone interact. energy: -2.624 local terms energy: -403.557022 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -72.617 flat angles C4'-P-C4' energy: -93.618 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -112.547 Dist. restrs. and SS energy: 13.041 (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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1264.626246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.626246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.068633 (E_RNA) where: Base-Base interactions energy: -904.360 where: short stacking energy: -382.120 Base-Backbone interact. energy: -0.984 local terms energy: -373.724517 where: bonds (distance) C4'-P energy: -75.450 bonds (distance) P-C4' energy: -70.669 flat angles C4'-P-C4' energy: -80.355 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: 14.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1176.263121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.263121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.666098 (E_RNA) where: Base-Base interactions energy: -856.154 where: short stacking energy: -343.045 Base-Backbone interact. energy: -1.534 local terms energy: -334.978211 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -60.390 flat angles C4'-P-C4' energy: -82.047 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -91.957 Dist. restrs. and SS energy: 16.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1142.890256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.890256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.437099 (E_RNA) where: Base-Base interactions energy: -825.859 where: short stacking energy: -313.599 Base-Backbone interact. energy: 1.677 local terms energy: -331.255007 where: bonds (distance) C4'-P energy: -67.710 bonds (distance) P-C4' energy: -68.013 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -78.663 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1128.861979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.861979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.484723 (E_RNA) where: Base-Base interactions energy: -799.164 where: short stacking energy: -304.754 Base-Backbone interact. energy: 0.639 local terms energy: -341.959391 where: bonds (distance) C4'-P energy: -69.709 bonds (distance) P-C4' energy: -69.846 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1564.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.123126 (E_RNA) where: Base-Base interactions energy: -1087.620 where: short stacking energy: -454.096 Base-Backbone interact. energy: 0.358 local terms energy: -478.860616 where: bonds (distance) C4'-P energy: -85.955 bonds (distance) P-C4' energy: -92.131 flat angles C4'-P-C4' energy: -104.466 flat angles P-C4'-P energy: -68.386 tors. eta vs tors. theta energy: -127.922 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1502.135064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.135064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.276049 (E_RNA) where: Base-Base interactions energy: -1073.120 where: short stacking energy: -453.419 Base-Backbone interact. energy: -0.957 local terms energy: -433.198597 where: bonds (distance) C4'-P energy: -80.193 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -91.525 flat angles P-C4'-P energy: -62.388 tors. eta vs tors. theta energy: -126.874 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1428.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.812827 (E_RNA) where: Base-Base interactions energy: -1009.797 where: short stacking energy: -419.974 Base-Backbone interact. energy: -1.189 local terms energy: -425.827695 where: bonds (distance) C4'-P energy: -78.736 bonds (distance) P-C4' energy: -81.482 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -114.824 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1419.521518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.521518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.201547 (E_RNA) where: Base-Base interactions energy: -999.371 where: short stacking energy: -413.293 Base-Backbone interact. energy: -0.790 local terms energy: -429.039937 where: bonds (distance) C4'-P energy: -77.346 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -88.834 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 9.680 (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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1348.237151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.744121 (E_RNA) where: Base-Base interactions energy: -949.932 where: short stacking energy: -378.213 Base-Backbone interact. energy: -0.029 local terms energy: -407.783264 where: bonds (distance) C4'-P energy: -75.740 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -89.682 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -110.314 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1330.959993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.959993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.573132 (E_RNA) where: Base-Base interactions energy: -936.598 where: short stacking energy: -387.640 Base-Backbone interact. energy: -1.657 local terms energy: -408.318227 where: bonds (distance) C4'-P energy: -84.405 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -85.116 flat angles P-C4'-P energy: -58.358 tors. eta vs tors. theta energy: -107.973 Dist. restrs. and SS energy: 15.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1290.910463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.910463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.483355 (E_RNA) where: Base-Base interactions energy: -924.881 where: short stacking energy: -370.962 Base-Backbone interact. energy: 3.254 local terms energy: -383.856734 where: bonds (distance) C4'-P energy: -77.228 bonds (distance) P-C4' energy: -77.369 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -104.930 Dist. restrs. and SS energy: 14.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1196.816573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.816573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.661432 (E_RNA) where: Base-Base interactions energy: -852.533 where: short stacking energy: -352.805 Base-Backbone interact. energy: -1.535 local terms energy: -352.593152 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -79.839 flat angles C4'-P-C4' energy: -83.061 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -93.373 Dist. restrs. and SS energy: 9.845 (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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1140.685932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.685932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.595591 (E_RNA) where: Base-Base interactions energy: -805.008 where: short stacking energy: -329.078 Base-Backbone interact. energy: 1.542 local terms energy: -359.129504 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -74.716 flat angles C4'-P-C4' energy: -79.101 flat angles P-C4'-P energy: -48.826 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: 21.910 (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: 37 Temperature: 1.350000 Total energy: -1081.264257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.264257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.028226 (E_RNA) where: Base-Base interactions energy: -759.292 where: short stacking energy: -321.375 Base-Backbone interact. energy: 5.307 local terms energy: -345.043299 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -80.748 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: 17.764 (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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1547.697602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.697602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.336113 (E_RNA) where: Base-Base interactions energy: -1095.087 where: short stacking energy: -462.326 Base-Backbone interact. energy: 1.815 local terms energy: -456.064262 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -81.932 flat angles C4'-P-C4' energy: -101.256 flat angles P-C4'-P energy: -65.905 tors. eta vs tors. theta energy: -125.591 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1500.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.363930 (E_RNA) where: Base-Base interactions energy: -1055.076 where: short stacking energy: -434.164 Base-Backbone interact. energy: -1.240 local terms energy: -448.048131 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -80.680 flat angles C4'-P-C4' energy: -95.844 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -123.422 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1455.988935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.988935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.775236 (E_RNA) where: Base-Base interactions energy: -1047.437 where: short stacking energy: -419.664 Base-Backbone interact. energy: 0.882 local terms energy: -415.219546 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -94.898 flat angles P-C4'-P energy: -57.723 tors. eta vs tors. theta energy: -121.480 Dist. restrs. and SS energy: 5.786 (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: 38 Temperature: 1.050000 Total energy: -1387.760241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.760241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.669552 (E_RNA) where: Base-Base interactions energy: -983.552 where: short stacking energy: -397.153 Base-Backbone interact. energy: 1.339 local terms energy: -415.455795 where: bonds (distance) C4'-P energy: -72.423 bonds (distance) P-C4' energy: -81.969 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -65.319 tors. eta vs tors. theta energy: -115.219 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1356.727974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.727974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.215411 (E_RNA) where: Base-Base interactions energy: -967.400 where: short stacking energy: -396.569 Base-Backbone interact. energy: 0.350 local terms energy: -402.165214 where: bonds (distance) C4'-P energy: -78.993 bonds (distance) P-C4' energy: -74.289 flat angles C4'-P-C4' energy: -84.500 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -112.549 Dist. restrs. and SS energy: 12.487 (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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1277.342101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.342101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.937115 (E_RNA) where: Base-Base interactions energy: -887.276 where: short stacking energy: -350.668 Base-Backbone interact. energy: -0.525 local terms energy: -401.135916 where: bonds (distance) C4'-P energy: -79.189 bonds (distance) P-C4' energy: -77.938 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -103.759 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1247.332925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.332925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.756184 (E_RNA) where: Base-Base interactions energy: -870.077 where: short stacking energy: -360.608 Base-Backbone interact. energy: -3.248 local terms energy: -397.431784 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -82.423 flat angles C4'-P-C4' energy: -88.393 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -108.748 Dist. restrs. and SS energy: 23.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1179.020595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.020595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.349621 (E_RNA) where: Base-Base interactions energy: -864.774 where: short stacking energy: -347.726 Base-Backbone interact. energy: -1.355 local terms energy: -322.220005 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1163.002463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.002463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.341261 (E_RNA) where: Base-Base interactions energy: -826.895 where: short stacking energy: -341.498 Base-Backbone interact. energy: -0.283 local terms energy: -345.163178 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -65.916 flat angles C4'-P-C4' energy: -83.926 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -80.087 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1093.423322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.423322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.603047 (E_RNA) where: Base-Base interactions energy: -809.824 where: short stacking energy: -329.750 Base-Backbone interact. energy: 0.771 local terms energy: -318.549631 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -73.161 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -88.582 Dist. restrs. and SS energy: 34.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1573.069806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.462680 (E_RNA) where: Base-Base interactions energy: -1109.141 where: short stacking energy: -478.585 Base-Backbone interact. energy: -2.498 local terms energy: -462.823946 where: bonds (distance) C4'-P energy: -84.464 bonds (distance) P-C4' energy: -84.764 flat angles C4'-P-C4' energy: -96.826 flat angles P-C4'-P energy: -62.367 tors. eta vs tors. theta energy: -134.404 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: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1520.213454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.098350 (E_RNA) where: Base-Base interactions energy: -1092.181 where: short stacking energy: -454.719 Base-Backbone interact. energy: -0.649 local terms energy: -430.268064 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -81.095 flat angles C4'-P-C4' energy: -82.906 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -121.932 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: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1428.082958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.082958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.401183 (E_RNA) where: Base-Base interactions energy: -1008.467 where: short stacking energy: -420.780 Base-Backbone interact. energy: -0.858 local terms energy: -428.076559 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -86.548 flat angles C4'-P-C4' energy: -93.657 flat angles P-C4'-P energy: -66.318 tors. eta vs tors. theta energy: -111.682 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1392.658253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.127466 (E_RNA) where: Base-Base interactions energy: -989.107 where: short stacking energy: -424.688 Base-Backbone interact. energy: -1.169 local terms energy: -416.851357 where: bonds (distance) C4'-P energy: -78.341 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -85.977 flat angles P-C4'-P energy: -63.848 tors. eta vs tors. theta energy: -117.326 Dist. restrs. and SS energy: 14.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1366.662345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.662345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.948204 (E_RNA) where: Base-Base interactions energy: -982.572 where: short stacking energy: -401.918 Base-Backbone interact. energy: -1.227 local terms energy: -393.149144 where: bonds (distance) C4'-P energy: -75.963 bonds (distance) P-C4' energy: -76.995 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -55.796 tors. eta vs tors. theta energy: -104.185 Dist. restrs. and SS energy: 10.286 (S_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: 39 Temperature: 1.150000 Total energy: -1308.146187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.146187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.631427 (E_RNA) where: Base-Base interactions energy: -907.333 where: short stacking energy: -380.714 Base-Backbone interact. energy: 2.177 local terms energy: -417.474751 where: bonds (distance) C4'-P energy: -74.342 bonds (distance) P-C4' energy: -75.646 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -55.549 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 14.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1283.240013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.240013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.469873 (E_RNA) where: Base-Base interactions energy: -928.375 where: short stacking energy: -382.113 Base-Backbone interact. energy: 4.411 local terms energy: -372.505540 where: bonds (distance) C4'-P energy: -61.974 bonds (distance) P-C4' energy: -69.854 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -104.005 Dist. restrs. and SS energy: 13.230 (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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1194.863349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.863349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.925864 (E_RNA) where: Base-Base interactions energy: -870.239 where: short stacking energy: -317.572 Base-Backbone interact. energy: -1.452 local terms energy: -335.234859 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -82.353 Dist. restrs. and SS energy: 12.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1159.933570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.933570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.736335 (E_RNA) where: Base-Base interactions energy: -812.041 where: short stacking energy: -331.517 Base-Backbone interact. energy: -0.643 local terms energy: -369.052369 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -86.571 flat angles C4'-P-C4' energy: -84.571 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -94.682 Dist. restrs. and SS energy: 21.803 (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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1103.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.478117 (E_RNA) where: Base-Base interactions energy: -797.155 where: short stacking energy: -311.480 Base-Backbone interact. energy: 2.465 local terms energy: -323.788009 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -68.816 flat angles C4'-P-C4' energy: -65.706 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -82.473 Dist. restrs. and SS energy: 14.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1574.391646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.391646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.601292 (E_RNA) where: Base-Base interactions energy: -1097.654 where: short stacking energy: -477.609 Base-Backbone interact. energy: 1.996 local terms energy: -479.944078 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -94.162 flat angles C4'-P-C4' energy: -100.234 flat angles P-C4'-P energy: -66.584 tors. eta vs tors. theta energy: -134.628 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1504.769199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.769199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.879678 (E_RNA) where: Base-Base interactions energy: -1071.782 where: short stacking energy: -445.568 Base-Backbone interact. energy: -0.842 local terms energy: -435.255378 where: bonds (distance) C4'-P energy: -83.122 bonds (distance) P-C4' energy: -79.851 flat angles C4'-P-C4' energy: -95.871 flat angles P-C4'-P energy: -57.091 tors. eta vs tors. theta energy: -119.321 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1433.824212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.824212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.057794 (E_RNA) where: Base-Base interactions energy: -1010.613 where: short stacking energy: -423.464 Base-Backbone interact. energy: -4.749 local terms energy: -421.695243 where: bonds (distance) C4'-P energy: -80.149 bonds (distance) P-C4' energy: -81.107 flat angles C4'-P-C4' energy: -90.997 flat angles P-C4'-P energy: -55.442 tors. eta vs tors. theta energy: -114.000 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1424.086834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.086834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.533056 (E_RNA) where: Base-Base interactions energy: -996.308 where: short stacking energy: -407.038 Base-Backbone interact. energy: -2.429 local terms energy: -434.795970 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -79.603 flat angles C4'-P-C4' energy: -95.514 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -114.918 Dist. restrs. and SS energy: 9.446 (S_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: 40 Temperature: 1.100000 Total energy: -1398.356035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.356035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.658149 (E_RNA) where: Base-Base interactions energy: -988.532 where: short stacking energy: -430.771 Base-Backbone interact. energy: 1.062 local terms energy: -424.187758 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -91.601 flat angles P-C4'-P energy: -60.743 tors. eta vs tors. theta energy: -124.607 Dist. restrs. and SS energy: 13.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1299.627543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.627543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.202158 (E_RNA) where: Base-Base interactions energy: -912.939 where: short stacking energy: -359.897 Base-Backbone interact. energy: -0.642 local terms energy: -398.622043 where: bonds (distance) C4'-P energy: -78.357 bonds (distance) P-C4' energy: -70.785 flat angles C4'-P-C4' energy: -93.407 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -106.006 Dist. restrs. and SS energy: 12.575 (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: 40 Temperature: 1.200000 Total energy: -1232.570521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.570521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.250175 (E_RNA) where: Base-Base interactions energy: -891.305 where: short stacking energy: -361.337 Base-Backbone interact. energy: -0.962 local terms energy: -350.983024 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -80.754 flat angles C4'-P-C4' energy: -73.730 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -92.275 Dist. restrs. and SS energy: 10.680 (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: 40 Temperature: 1.250000 Total energy: -1263.651416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.651416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.628221 (E_RNA) where: Base-Base interactions energy: -877.778 where: short stacking energy: -367.751 Base-Backbone interact. energy: -1.238 local terms energy: -395.612473 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -74.861 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -117.192 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1152.966605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.966605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.385997 (E_RNA) where: Base-Base interactions energy: -826.683 where: short stacking energy: -331.429 Base-Backbone interact. energy: -2.166 local terms energy: -334.536353 where: bonds (distance) C4'-P energy: -66.603 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -80.444 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 10.419 (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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1077.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.238318 (E_RNA) where: Base-Base interactions energy: -770.536 where: short stacking energy: -305.848 Base-Backbone interact. energy: 3.062 local terms energy: -330.764412 where: bonds (distance) C4'-P energy: -69.575 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -80.110 Dist. restrs. and SS energy: 20.257 (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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1555.036106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.036106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.963165 (E_RNA) where: Base-Base interactions energy: -1079.543 where: short stacking energy: -468.073 Base-Backbone interact. energy: 0.234 local terms energy: -477.654517 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -88.516 flat angles C4'-P-C4' energy: -99.192 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -133.436 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1516.691865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.691865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.652228 (E_RNA) where: Base-Base interactions energy: -1068.642 where: short stacking energy: -437.200 Base-Backbone interact. energy: 1.324 local terms energy: -452.334818 where: bonds (distance) C4'-P energy: -92.546 bonds (distance) P-C4' energy: -90.423 flat angles C4'-P-C4' energy: -88.776 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -126.657 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1451.921167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.921167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.875686 (E_RNA) where: Base-Base interactions energy: -1013.923 where: short stacking energy: -429.729 Base-Backbone interact. energy: -0.746 local terms energy: -441.206596 where: bonds (distance) C4'-P energy: -77.229 bonds (distance) P-C4' energy: -93.848 flat angles C4'-P-C4' energy: -90.928 flat angles P-C4'-P energy: -63.821 tors. eta vs tors. theta energy: -115.381 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1410.073379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.073379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.946399 (E_RNA) where: Base-Base interactions energy: -1004.455 where: short stacking energy: -404.352 Base-Backbone interact. energy: -0.110 local terms energy: -411.381145 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -82.167 flat angles C4'-P-C4' energy: -92.884 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -113.034 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1364.305768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.305768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.317957 (E_RNA) where: Base-Base interactions energy: -974.506 where: short stacking energy: -408.466 Base-Backbone interact. energy: -0.584 local terms energy: -399.228717 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -79.849 flat angles C4'-P-C4' energy: -73.851 flat angles P-C4'-P energy: -62.504 tors. eta vs tors. theta energy: -110.218 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1281.875959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.875959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.227463 (E_RNA) where: Base-Base interactions energy: -911.773 where: short stacking energy: -389.236 Base-Backbone interact. energy: -1.400 local terms energy: -378.054146 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -73.001 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -108.484 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1229.615045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.615045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.264838 (E_RNA) where: Base-Base interactions energy: -882.024 where: short stacking energy: -345.889 Base-Backbone interact. energy: -2.090 local terms energy: -353.151632 where: bonds (distance) C4'-P energy: -73.251 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: 7.650 (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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1207.290645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.290645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.822505 (E_RNA) where: Base-Base interactions energy: -854.596 where: short stacking energy: -342.412 Base-Backbone interact. energy: 0.063 local terms energy: -367.289630 where: bonds (distance) C4'-P energy: -70.056 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -78.236 flat angles P-C4'-P energy: -67.225 tors. eta vs tors. theta energy: -94.335 Dist. restrs. and SS energy: 14.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1199.310994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.310994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.840466 (E_RNA) where: Base-Base interactions energy: -869.947 where: short stacking energy: -344.733 Base-Backbone interact. energy: -0.361 local terms energy: -345.532361 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -96.918 Dist. restrs. and SS energy: 16.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1100.768017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.768017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.280821 (E_RNA) where: Base-Base interactions energy: -788.964 where: short stacking energy: -312.644 Base-Backbone interact. energy: -0.057 local terms energy: -321.259672 where: bonds (distance) C4'-P energy: -73.445 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -63.430 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -76.602 Dist. restrs. and SS energy: 9.513 (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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1555.025135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.025135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.661976 (E_RNA) where: Base-Base interactions energy: -1094.684 where: short stacking energy: -446.467 Base-Backbone interact. energy: -0.343 local terms energy: -462.634807 where: bonds (distance) C4'-P energy: -84.649 bonds (distance) P-C4' energy: -82.737 flat angles C4'-P-C4' energy: -98.314 flat angles P-C4'-P energy: -73.573 tors. eta vs tors. theta energy: -123.362 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1526.798697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.798697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.449854 (E_RNA) where: Base-Base interactions energy: -1076.308 where: short stacking energy: -447.789 Base-Backbone interact. energy: 1.258 local terms energy: -455.399393 where: bonds (distance) C4'-P energy: -82.040 bonds (distance) P-C4' energy: -85.775 flat angles C4'-P-C4' energy: -91.153 flat angles P-C4'-P energy: -69.296 tors. eta vs tors. theta energy: -127.137 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1423.118849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.118849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.889584 (E_RNA) where: Base-Base interactions energy: -1005.448 where: short stacking energy: -415.330 Base-Backbone interact. energy: 1.843 local terms energy: -430.284735 where: bonds (distance) C4'-P energy: -78.847 bonds (distance) P-C4' energy: -84.971 flat angles C4'-P-C4' energy: -94.149 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -116.254 Dist. restrs. and SS energy: 10.771 (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: 42 Temperature: 1.050000 Total energy: -1381.039055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.039055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.365943 (E_RNA) where: Base-Base interactions energy: -978.599 where: short stacking energy: -406.884 Base-Backbone interact. energy: 0.850 local terms energy: -409.616876 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -72.220 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -64.696 tors. eta vs tors. theta energy: -116.178 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1378.269345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.269345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.668883 (E_RNA) where: Base-Base interactions energy: -985.476 where: short stacking energy: -413.260 Base-Backbone interact. energy: -1.079 local terms energy: -400.114172 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -83.722 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -120.731 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1301.555124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.555124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.453784 (E_RNA) where: Base-Base interactions energy: -943.272 where: short stacking energy: -363.145 Base-Backbone interact. energy: 4.807 local terms energy: -371.989083 where: bonds (distance) C4'-P energy: -73.555 bonds (distance) P-C4' energy: -75.432 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -95.599 Dist. restrs. and SS energy: 8.899 (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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1264.716782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.716782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.290274 (E_RNA) where: Base-Base interactions energy: -892.266 where: short stacking energy: -385.471 Base-Backbone interact. energy: -1.373 local terms energy: -393.650667 where: bonds (distance) C4'-P energy: -67.673 bonds (distance) P-C4' energy: -75.065 flat angles C4'-P-C4' energy: -95.973 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -99.655 Dist. restrs. and SS energy: 22.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1183.739520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.739520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.693269 (E_RNA) where: Base-Base interactions energy: -848.864 where: short stacking energy: -344.253 Base-Backbone interact. energy: -0.363 local terms energy: -347.466177 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -86.588 Dist. restrs. and SS energy: 12.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1258.706865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.706865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.948251 (E_RNA) where: Base-Base interactions energy: -899.975 where: short stacking energy: -377.706 Base-Backbone interact. energy: -0.942 local terms energy: -368.031187 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -74.049 flat angles C4'-P-C4' energy: -83.204 flat angles P-C4'-P energy: -59.851 tors. eta vs tors. theta energy: -99.072 Dist. restrs. and SS energy: 10.241 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1093.618740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.618740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.333205 (E_RNA) where: Base-Base interactions energy: -787.385 where: short stacking energy: -324.226 Base-Backbone interact. energy: -1.231 local terms energy: -326.716423 where: bonds (distance) C4'-P energy: -63.976 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -83.384 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -83.451 Dist. restrs. and SS energy: 21.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1544.895786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.895786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.265293 (E_RNA) where: Base-Base interactions energy: -1092.513 where: short stacking energy: -454.185 Base-Backbone interact. energy: 1.087 local terms energy: -455.839150 where: bonds (distance) C4'-P energy: -83.551 bonds (distance) P-C4' energy: -88.667 flat angles C4'-P-C4' energy: -95.872 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -127.521 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: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1511.496142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.496142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.645537 (E_RNA) where: Base-Base interactions energy: -1077.985 where: short stacking energy: -443.048 Base-Backbone interact. energy: -1.107 local terms energy: -436.553246 where: bonds (distance) C4'-P energy: -85.673 bonds (distance) P-C4' energy: -84.042 flat angles C4'-P-C4' energy: -88.504 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -126.449 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1465.262525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.262525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.638603 (E_RNA) where: Base-Base interactions energy: -1026.703 where: short stacking energy: -414.885 Base-Backbone interact. energy: 3.944 local terms energy: -447.879236 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -88.113 flat angles C4'-P-C4' energy: -90.721 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -123.026 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1391.618915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.618915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.904349 (E_RNA) where: Base-Base interactions energy: -960.661 where: short stacking energy: -402.551 Base-Backbone interact. energy: -2.809 local terms energy: -439.434351 where: bonds (distance) C4'-P energy: -80.701 bonds (distance) P-C4' energy: -88.013 flat angles C4'-P-C4' energy: -90.770 flat angles P-C4'-P energy: -57.665 tors. eta vs tors. theta energy: -122.286 Dist. restrs. and SS energy: 11.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1345.633951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.633951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.624321 (E_RNA) where: Base-Base interactions energy: -952.693 where: short stacking energy: -396.942 Base-Backbone interact. energy: -0.033 local terms energy: -401.898747 where: bonds (distance) C4'-P energy: -81.699 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -86.521 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -107.884 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1315.894463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.894463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.776697 (E_RNA) where: Base-Base interactions energy: -934.003 where: short stacking energy: -380.377 Base-Backbone interact. energy: -0.462 local terms energy: -393.311735 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -85.051 flat angles P-C4'-P energy: -61.304 tors. eta vs tors. theta energy: -103.505 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1251.217692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.217692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.414224 (E_RNA) where: Base-Base interactions energy: -911.439 where: short stacking energy: -366.041 Base-Backbone interact. energy: 0.735 local terms energy: -349.710235 where: bonds (distance) C4'-P energy: -65.275 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -70.117 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -101.765 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1272.424633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.588163 (E_RNA) where: Base-Base interactions energy: -896.784 where: short stacking energy: -354.337 Base-Backbone interact. energy: -2.141 local terms energy: -378.663229 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -78.859 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -103.935 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1162.049783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.049783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.248839 (E_RNA) where: Base-Base interactions energy: -827.873 where: short stacking energy: -332.243 Base-Backbone interact. energy: 0.704 local terms energy: -354.079550 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: 19.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1077.569107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.569107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.773116 (E_RNA) where: Base-Base interactions energy: -760.484 where: short stacking energy: -308.349 Base-Backbone interact. energy: -0.792 local terms energy: -336.497744 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -77.413 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -83.080 Dist. restrs. and SS energy: 20.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1541.799196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.799196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.503981 (E_RNA) where: Base-Base interactions energy: -1094.463 where: short stacking energy: -466.155 Base-Backbone interact. energy: 0.524 local terms energy: -450.565127 where: bonds (distance) C4'-P energy: -71.831 bonds (distance) P-C4' energy: -88.306 flat angles C4'-P-C4' energy: -97.416 flat angles P-C4'-P energy: -70.066 tors. eta vs tors. theta energy: -122.946 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1512.259504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.259504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.094021 (E_RNA) where: Base-Base interactions energy: -1075.347 where: short stacking energy: -447.487 Base-Backbone interact. energy: -0.110 local terms energy: -438.637196 where: bonds (distance) C4'-P energy: -79.248 bonds (distance) P-C4' energy: -72.665 flat angles C4'-P-C4' energy: -95.605 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -134.220 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1423.091662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.091662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.838400 (E_RNA) where: Base-Base interactions energy: -1004.040 where: short stacking energy: -427.253 Base-Backbone interact. energy: 0.013 local terms energy: -431.810998 where: bonds (distance) C4'-P energy: -78.836 bonds (distance) P-C4' energy: -88.550 flat angles C4'-P-C4' energy: -89.684 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -120.662 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1381.791556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.791556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.166689 (E_RNA) where: Base-Base interactions energy: -965.693 where: short stacking energy: -395.850 Base-Backbone interact. energy: -2.913 local terms energy: -421.561111 where: bonds (distance) C4'-P energy: -78.936 bonds (distance) P-C4' energy: -81.467 flat angles C4'-P-C4' energy: -92.074 flat angles P-C4'-P energy: -58.315 tors. eta vs tors. theta energy: -110.770 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1344.182793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.182793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.048793 (E_RNA) where: Base-Base interactions energy: -958.890 where: short stacking energy: -388.537 Base-Backbone interact. energy: 5.780 local terms energy: -409.938905 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -81.301 flat angles C4'-P-C4' energy: -87.846 flat angles P-C4'-P energy: -60.150 tors. eta vs tors. theta energy: -107.860 Dist. restrs. and SS energy: 18.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1315.425171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.425171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.507423 (E_RNA) where: Base-Base interactions energy: -927.229 where: short stacking energy: -375.886 Base-Backbone interact. energy: -0.810 local terms energy: -400.468437 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -79.376 flat angles C4'-P-C4' energy: -84.124 flat angles P-C4'-P energy: -56.673 tors. eta vs tors. theta energy: -110.430 Dist. restrs. and SS energy: 13.082 (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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1271.742510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.742510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.192703 (E_RNA) where: Base-Base interactions energy: -903.193 where: short stacking energy: -378.800 Base-Backbone interact. energy: 0.807 local terms energy: -382.807062 where: bonds (distance) C4'-P energy: -73.300 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -83.018 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -103.307 Dist. restrs. and SS energy: 13.450 (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: 44 Temperature: 1.250000 Total energy: -1220.464181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.464181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.008003 (E_RNA) where: Base-Base interactions energy: -887.954 where: short stacking energy: -368.751 Base-Backbone interact. energy: -2.710 local terms energy: -342.343605 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -71.028 flat angles C4'-P-C4' energy: -74.783 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -91.657 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1176.358547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.358547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.127805 (E_RNA) where: Base-Base interactions energy: -830.631 where: short stacking energy: -329.714 Base-Backbone interact. energy: 0.943 local terms energy: -360.439793 where: bonds (distance) C4'-P energy: -75.727 bonds (distance) P-C4' energy: -75.176 flat angles C4'-P-C4' energy: -80.147 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: 13.769 (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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1047.134804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.134804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.710212 (E_RNA) where: Base-Base interactions energy: -744.001 where: short stacking energy: -308.813 Base-Backbone interact. energy: 2.242 local terms energy: -325.951241 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -69.902 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -80.629 Dist. restrs. and SS energy: 20.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1569.379990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.379990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.260399 (E_RNA) where: Base-Base interactions energy: -1104.273 where: short stacking energy: -461.476 Base-Backbone interact. energy: 0.163 local terms energy: -466.149971 where: bonds (distance) C4'-P energy: -87.503 bonds (distance) P-C4' energy: -88.943 flat angles C4'-P-C4' energy: -97.426 flat angles P-C4'-P energy: -62.087 tors. eta vs tors. theta energy: -130.191 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1536.121931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.121931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.322388 (E_RNA) where: Base-Base interactions energy: -1079.076 where: short stacking energy: -451.569 Base-Backbone interact. energy: 1.393 local terms energy: -463.639499 where: bonds (distance) C4'-P energy: -91.141 bonds (distance) P-C4' energy: -79.234 flat angles C4'-P-C4' energy: -94.135 flat angles P-C4'-P energy: -62.415 tors. eta vs tors. theta energy: -136.714 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1430.163358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.163358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.359794 (E_RNA) where: Base-Base interactions energy: -1027.470 where: short stacking energy: -425.935 Base-Backbone interact. energy: 1.507 local terms energy: -415.397428 where: bonds (distance) C4'-P energy: -85.105 bonds (distance) P-C4' energy: -78.768 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -116.339 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1399.328853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.328853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.765888 (E_RNA) where: Base-Base interactions energy: -965.422 where: short stacking energy: -400.139 Base-Backbone interact. energy: -0.418 local terms energy: -441.925420 where: bonds (distance) C4'-P energy: -78.408 bonds (distance) P-C4' energy: -82.640 flat angles C4'-P-C4' energy: -101.730 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -116.373 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1352.986456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.986456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.665181 (E_RNA) where: Base-Base interactions energy: -959.087 where: short stacking energy: -391.860 Base-Backbone interact. energy: -1.433 local terms energy: -407.144885 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -80.093 flat angles C4'-P-C4' energy: -78.704 flat angles P-C4'-P energy: -60.963 tors. eta vs tors. theta energy: -117.357 Dist. restrs. and SS energy: 14.679 (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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1323.032064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.032064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.759222 (E_RNA) where: Base-Base interactions energy: -937.188 where: short stacking energy: -393.815 Base-Backbone interact. energy: -4.610 local terms energy: -389.961262 where: bonds (distance) C4'-P energy: -80.009 bonds (distance) P-C4' energy: -70.918 flat angles C4'-P-C4' energy: -86.766 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -99.556 Dist. restrs. and SS energy: 8.727 (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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1269.150745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.150745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.369797 (E_RNA) where: Base-Base interactions energy: -897.651 where: short stacking energy: -376.861 Base-Backbone interact. energy: -1.627 local terms energy: -381.091097 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -109.996 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1197.718594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.718594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.148831 (E_RNA) where: Base-Base interactions energy: -842.896 where: short stacking energy: -332.075 Base-Backbone interact. energy: -0.229 local terms energy: -366.023900 where: bonds (distance) C4'-P energy: -74.536 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -84.673 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1161.526232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.526232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.654938 (E_RNA) where: Base-Base interactions energy: -819.589 where: short stacking energy: -339.867 Base-Backbone interact. energy: -1.284 local terms energy: -362.782367 where: bonds (distance) C4'-P energy: -71.773 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -96.183 Dist. restrs. and SS energy: 22.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1103.731050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.731050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.265258 (E_RNA) where: Base-Base interactions energy: -795.314 where: short stacking energy: -338.520 Base-Backbone interact. energy: -2.844 local terms energy: -341.107381 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -83.128 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -89.070 Dist. restrs. and SS energy: 35.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1582.633339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.633339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.644506 (E_RNA) where: Base-Base interactions energy: -1102.108 where: short stacking energy: -467.943 Base-Backbone interact. energy: -1.226 local terms energy: -480.309942 where: bonds (distance) C4'-P energy: -86.380 bonds (distance) P-C4' energy: -92.489 flat angles C4'-P-C4' energy: -96.763 flat angles P-C4'-P energy: -70.658 tors. eta vs tors. theta energy: -134.020 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1532.173809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.173809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.532709 (E_RNA) where: Base-Base interactions energy: -1082.818 where: short stacking energy: -440.195 Base-Backbone interact. energy: 0.028 local terms energy: -453.743247 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -86.755 flat angles C4'-P-C4' energy: -98.862 flat angles P-C4'-P energy: -71.649 tors. eta vs tors. theta energy: -128.511 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1461.656228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.656228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.548985 (E_RNA) where: Base-Base interactions energy: -1046.498 where: short stacking energy: -430.193 Base-Backbone interact. energy: -0.140 local terms energy: -421.910659 where: bonds (distance) C4'-P energy: -76.881 bonds (distance) P-C4' energy: -82.040 flat angles C4'-P-C4' energy: -93.843 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: -112.928 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1389.852859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.852859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.399369 (E_RNA) where: Base-Base interactions energy: -979.826 where: short stacking energy: -412.450 Base-Backbone interact. energy: -2.280 local terms energy: -418.292730 where: bonds (distance) C4'-P energy: -74.810 bonds (distance) P-C4' energy: -77.136 flat angles C4'-P-C4' energy: -78.905 flat angles P-C4'-P energy: -67.509 tors. eta vs tors. theta energy: -119.933 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1354.552362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.552362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.321259 (E_RNA) where: Base-Base interactions energy: -974.885 where: short stacking energy: -400.954 Base-Backbone interact. energy: -1.423 local terms energy: -386.013522 where: bonds (distance) C4'-P energy: -70.355 bonds (distance) P-C4' energy: -59.348 flat angles C4'-P-C4' energy: -79.420 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -115.988 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1303.894078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.894078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.447022 (E_RNA) where: Base-Base interactions energy: -937.762 where: short stacking energy: -367.533 Base-Backbone interact. energy: -0.608 local terms energy: -380.076712 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -73.894 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -97.997 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1314.461019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.461019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.256727 (E_RNA) where: Base-Base interactions energy: -934.891 where: short stacking energy: -398.226 Base-Backbone interact. energy: 5.486 local terms energy: -395.851831 where: bonds (distance) C4'-P energy: -68.980 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -107.549 Dist. restrs. and SS energy: 10.796 (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: 46 Temperature: 1.250000 Total energy: -1222.691865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.691865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.744571 (E_RNA) where: Base-Base interactions energy: -901.571 where: short stacking energy: -372.543 Base-Backbone interact. energy: 0.845 local terms energy: -331.018276 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -88.903 Dist. restrs. and SS energy: 9.053 (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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1157.433175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.433175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.544356 (E_RNA) where: Base-Base interactions energy: -826.400 where: short stacking energy: -324.259 Base-Backbone interact. energy: -0.806 local terms energy: -345.339154 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: 15.111 (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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1063.646992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.646992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.176393 (E_RNA) where: Base-Base interactions energy: -769.840 where: short stacking energy: -294.697 Base-Backbone interact. energy: 0.948 local terms energy: -314.284253 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: 19.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1557.021503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.021503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.097680 (E_RNA) where: Base-Base interactions energy: -1099.911 where: short stacking energy: -452.736 Base-Backbone interact. energy: 6.134 local terms energy: -464.320781 where: bonds (distance) C4'-P energy: -95.355 bonds (distance) P-C4' energy: -82.819 flat angles C4'-P-C4' energy: -87.423 flat angles P-C4'-P energy: -69.516 tors. eta vs tors. theta energy: -129.208 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1547.611432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.611432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.007975 (E_RNA) where: Base-Base interactions energy: -1105.388 where: short stacking energy: -442.238 Base-Backbone interact. energy: 0.670 local terms energy: -445.289344 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -88.373 flat angles C4'-P-C4' energy: -99.598 flat angles P-C4'-P energy: -56.145 tors. eta vs tors. theta energy: -130.279 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1436.564591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.564591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.605421 (E_RNA) where: Base-Base interactions energy: -1018.964 where: short stacking energy: -422.955 Base-Backbone interact. energy: 4.750 local terms energy: -428.391214 where: bonds (distance) C4'-P energy: -75.079 bonds (distance) P-C4' energy: -88.005 flat angles C4'-P-C4' energy: -86.340 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -115.921 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1414.919683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.919683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.880929 (E_RNA) where: Base-Base interactions energy: -1014.611 where: short stacking energy: -408.930 Base-Backbone interact. energy: -1.691 local terms energy: -405.579349 where: bonds (distance) C4'-P energy: -80.063 bonds (distance) P-C4' energy: -72.297 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -62.120 tors. eta vs tors. theta energy: -112.122 Dist. restrs. and SS energy: 6.961 (S_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: 47 Temperature: 1.100000 Total energy: -1367.762110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.762110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.919756 (E_RNA) where: Base-Base interactions energy: -958.273 where: short stacking energy: -386.810 Base-Backbone interact. energy: -1.970 local terms energy: -412.677034 where: bonds (distance) C4'-P energy: -83.553 bonds (distance) P-C4' energy: -76.052 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -61.443 tors. eta vs tors. theta energy: -114.643 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1303.193016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.193016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.265540 (E_RNA) where: Base-Base interactions energy: -959.802 where: short stacking energy: -381.138 Base-Backbone interact. energy: 2.928 local terms energy: -362.391828 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -76.432 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -106.902 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1273.513600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.513600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.536457 (E_RNA) where: Base-Base interactions energy: -923.953 where: short stacking energy: -380.116 Base-Backbone interact. energy: 3.381 local terms energy: -369.964614 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -89.855 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -108.694 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1139.336614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.336614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.813893 (E_RNA) where: Base-Base interactions energy: -823.304 where: short stacking energy: -314.430 Base-Backbone interact. energy: -2.112 local terms energy: -330.397861 where: bonds (distance) C4'-P energy: -69.952 bonds (distance) P-C4' energy: -73.794 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -79.667 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1188.427804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.427804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.726159 (E_RNA) where: Base-Base interactions energy: -837.110 where: short stacking energy: -330.489 Base-Backbone interact. energy: 1.586 local terms energy: -368.201781 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -78.854 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -94.158 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1012.436333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.436333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.456628 (E_RNA) where: Base-Base interactions energy: -726.086 where: short stacking energy: -304.606 Base-Backbone interact. energy: -4.558 local terms energy: -307.812670 where: bonds (distance) C4'-P energy: -75.230 bonds (distance) P-C4' energy: -69.030 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -71.721 Dist. restrs. and SS energy: 26.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1578.453340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.453340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.124633 (E_RNA) where: Base-Base interactions energy: -1119.923 where: short stacking energy: -462.605 Base-Backbone interact. energy: -1.578 local terms energy: -460.623770 where: bonds (distance) C4'-P energy: -87.619 bonds (distance) P-C4' energy: -91.006 flat angles C4'-P-C4' energy: -95.495 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -129.090 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1507.014788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.014788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.387320 (E_RNA) where: Base-Base interactions energy: -1060.516 where: short stacking energy: -457.687 Base-Backbone interact. energy: 2.144 local terms energy: -451.015975 where: bonds (distance) C4'-P energy: -82.615 bonds (distance) P-C4' energy: -82.808 flat angles C4'-P-C4' energy: -91.319 flat angles P-C4'-P energy: -68.120 tors. eta vs tors. theta energy: -126.154 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1474.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.124044 (E_RNA) where: Base-Base interactions energy: -1031.248 where: short stacking energy: -422.878 Base-Backbone interact. energy: -3.301 local terms energy: -448.574717 where: bonds (distance) C4'-P energy: -85.966 bonds (distance) P-C4' energy: -82.623 flat angles C4'-P-C4' energy: -87.833 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -129.847 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1410.317385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.317385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.897599 (E_RNA) where: Base-Base interactions energy: -1002.407 where: short stacking energy: -417.427 Base-Backbone interact. energy: -2.650 local terms energy: -414.841217 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -83.262 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -114.476 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1357.994771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.994771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.858938 (E_RNA) where: Base-Base interactions energy: -969.169 where: short stacking energy: -398.706 Base-Backbone interact. energy: -1.742 local terms energy: -395.947988 where: bonds (distance) C4'-P energy: -75.330 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -78.859 flat angles P-C4'-P energy: -57.833 tors. eta vs tors. theta energy: -119.091 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1272.608745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.608745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.707136 (E_RNA) where: Base-Base interactions energy: -915.084 where: short stacking energy: -354.814 Base-Backbone interact. energy: 7.137 local terms energy: -375.760225 where: bonds (distance) C4'-P energy: -77.576 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -86.050 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -89.937 Dist. restrs. and SS energy: 11.098 (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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1280.931689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.931689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.162910 (E_RNA) where: Base-Base interactions energy: -924.253 where: short stacking energy: -349.658 Base-Backbone interact. energy: 3.471 local terms energy: -377.381253 where: bonds (distance) C4'-P energy: -72.125 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -82.578 flat angles P-C4'-P energy: -46.812 tors. eta vs tors. theta energy: -99.787 Dist. restrs. and SS energy: 17.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1222.925527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.925527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.940347 (E_RNA) where: Base-Base interactions energy: -876.420 where: short stacking energy: -348.276 Base-Backbone interact. energy: -0.028 local terms energy: -356.492909 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -77.713 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -95.343 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1150.401147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.401147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.541852 (E_RNA) where: Base-Base interactions energy: -837.939 where: short stacking energy: -334.038 Base-Backbone interact. energy: 1.053 local terms energy: -329.655818 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -73.111 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: 16.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1055.518121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.518121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.462061 (E_RNA) where: Base-Base interactions energy: -769.792 where: short stacking energy: -308.811 Base-Backbone interact. energy: -0.700 local terms energy: -307.970636 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -90.102 Dist. restrs. and SS energy: 22.944 (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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1567.903582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.903582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.648651 (E_RNA) where: Base-Base interactions energy: -1124.191 where: short stacking energy: -448.492 Base-Backbone interact. energy: 0.164 local terms energy: -447.622273 where: bonds (distance) C4'-P energy: -70.064 bonds (distance) P-C4' energy: -79.894 flat angles C4'-P-C4' energy: -91.806 flat angles P-C4'-P energy: -77.284 tors. eta vs tors. theta energy: -128.574 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1534.178750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.178750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.252553 (E_RNA) where: Base-Base interactions energy: -1086.058 where: short stacking energy: -456.708 Base-Backbone interact. energy: -0.788 local terms energy: -449.406584 where: bonds (distance) C4'-P energy: -77.797 bonds (distance) P-C4' energy: -93.187 flat angles C4'-P-C4' energy: -93.216 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -130.108 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1455.588148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.588148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.207418 (E_RNA) where: Base-Base interactions energy: -1028.415 where: short stacking energy: -440.180 Base-Backbone interact. energy: 1.760 local terms energy: -436.552450 where: bonds (distance) C4'-P energy: -82.151 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -122.029 Dist. restrs. and SS energy: 7.619 (S_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: -1417.525480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.525480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.096665 (E_RNA) where: Base-Base interactions energy: -995.236 where: short stacking energy: -425.746 Base-Backbone interact. energy: 0.862 local terms energy: -431.723372 where: bonds (distance) C4'-P energy: -81.733 bonds (distance) P-C4' energy: -82.287 flat angles C4'-P-C4' energy: -92.829 flat angles P-C4'-P energy: -57.273 tors. eta vs tors. theta energy: -117.602 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1396.005790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.005790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.143110 (E_RNA) where: Base-Base interactions energy: -995.346 where: short stacking energy: -423.103 Base-Backbone interact. energy: 2.786 local terms energy: -413.583214 where: bonds (distance) C4'-P energy: -74.696 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -90.922 flat angles P-C4'-P energy: -64.459 tors. eta vs tors. theta energy: -119.042 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1317.477031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.477031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.859708 (E_RNA) where: Base-Base interactions energy: -937.117 where: short stacking energy: -382.450 Base-Backbone interact. energy: 4.400 local terms energy: -395.142365 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -77.473 flat angles C4'-P-C4' energy: -82.794 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -109.502 Dist. restrs. and SS energy: 10.383 (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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1221.133926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.133926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.163015 (E_RNA) where: Base-Base interactions energy: -885.507 where: short stacking energy: -363.648 Base-Backbone interact. energy: 3.557 local terms energy: -368.213198 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -68.279 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -60.408 tors. eta vs tors. theta energy: -94.966 Dist. restrs. and SS energy: 29.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1230.882132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.882132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.777945 (E_RNA) where: Base-Base interactions energy: -886.941 where: short stacking energy: -361.049 Base-Backbone interact. energy: -0.808 local terms energy: -355.029178 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -82.967 flat angles P-C4'-P energy: -50.608 tors. eta vs tors. theta energy: -104.951 Dist. restrs. and SS energy: 11.896 (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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1145.700272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.700272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.401484 (E_RNA) where: Base-Base interactions energy: -820.906 where: short stacking energy: -350.766 Base-Backbone interact. energy: -1.610 local terms energy: -347.884689 where: bonds (distance) C4'-P energy: -69.885 bonds (distance) P-C4' energy: -73.156 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -91.938 Dist. restrs. and SS energy: 24.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1069.265903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.265903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.982872 (E_RNA) where: Base-Base interactions energy: -770.221 where: short stacking energy: -325.615 Base-Backbone interact. energy: -1.452 local terms energy: -315.309070 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 17.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1577.910742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.910742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.984149 (E_RNA) where: Base-Base interactions energy: -1114.016 where: short stacking energy: -442.661 Base-Backbone interact. energy: -2.879 local terms energy: -463.088284 where: bonds (distance) C4'-P energy: -84.768 bonds (distance) P-C4' energy: -84.449 flat angles C4'-P-C4' energy: -97.795 flat angles P-C4'-P energy: -69.048 tors. eta vs tors. theta energy: -127.027 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1526.453058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.453058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.913302 (E_RNA) where: Base-Base interactions energy: -1082.036 where: short stacking energy: -450.565 Base-Backbone interact. energy: -0.366 local terms energy: -446.510920 where: bonds (distance) C4'-P energy: -83.031 bonds (distance) P-C4' energy: -82.997 flat angles C4'-P-C4' energy: -94.095 flat angles P-C4'-P energy: -57.714 tors. eta vs tors. theta energy: -128.675 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1437.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.866934 (E_RNA) where: Base-Base interactions energy: -1011.203 where: short stacking energy: -427.532 Base-Backbone interact. energy: 2.719 local terms energy: -432.383114 where: bonds (distance) C4'-P energy: -88.144 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -68.459 tors. eta vs tors. theta energy: -118.515 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1389.629518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.629518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.911253 (E_RNA) where: Base-Base interactions energy: -980.362 where: short stacking energy: -401.681 Base-Backbone interact. energy: -2.486 local terms energy: -414.063070 where: bonds (distance) C4'-P energy: -70.471 bonds (distance) P-C4' energy: -85.162 flat angles C4'-P-C4' energy: -87.505 flat angles P-C4'-P energy: -59.325 tors. eta vs tors. theta energy: -111.600 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1364.786843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.108030 (E_RNA) where: Base-Base interactions energy: -957.858 where: short stacking energy: -420.961 Base-Backbone interact. energy: 1.906 local terms energy: -420.156801 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -74.359 flat angles C4'-P-C4' energy: -90.085 flat angles P-C4'-P energy: -57.426 tors. eta vs tors. theta energy: -118.549 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1320.634693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.105145 (E_RNA) where: Base-Base interactions energy: -943.190 where: short stacking energy: -384.881 Base-Backbone interact. energy: -0.231 local terms energy: -386.684187 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -112.322 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1282.464924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.464924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.664488 (E_RNA) where: Base-Base interactions energy: -895.052 where: short stacking energy: -351.423 Base-Backbone interact. energy: -0.669 local terms energy: -395.943154 where: bonds (distance) C4'-P energy: -75.577 bonds (distance) P-C4' energy: -77.771 flat angles C4'-P-C4' energy: -81.876 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -105.508 Dist. restrs. and SS energy: 9.200 (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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1226.884656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.884656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.975824 (E_RNA) where: Base-Base interactions energy: -881.870 where: short stacking energy: -357.296 Base-Backbone interact. energy: -2.470 local terms energy: -356.636097 where: bonds (distance) C4'-P energy: -67.060 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -106.309 Dist. restrs. and SS energy: 14.091 (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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1069.287346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.287346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.705650 (E_RNA) where: Base-Base interactions energy: -761.988 where: short stacking energy: -315.226 Base-Backbone interact. energy: -0.760 local terms energy: -325.957688 where: bonds (distance) C4'-P energy: -68.813 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 19.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1111.059249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.634615 (E_RNA) where: Base-Base interactions energy: -801.808 where: short stacking energy: -303.945 Base-Backbone interact. energy: -2.102 local terms energy: -328.724687 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -83.432 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -83.407 Dist. restrs. and SS energy: 21.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1570.753457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.753457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.379844 (E_RNA) where: Base-Base interactions energy: -1111.560 where: short stacking energy: -457.111 Base-Backbone interact. energy: -1.346 local terms energy: -460.474080 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -91.667 flat angles C4'-P-C4' energy: -91.522 flat angles P-C4'-P energy: -70.568 tors. eta vs tors. theta energy: -132.004 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1515.481434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.481434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.158991 (E_RNA) where: Base-Base interactions energy: -1057.564 where: short stacking energy: -450.170 Base-Backbone interact. energy: 0.936 local terms energy: -461.531195 where: bonds (distance) C4'-P energy: -81.451 bonds (distance) P-C4' energy: -89.206 flat angles C4'-P-C4' energy: -92.627 flat angles P-C4'-P energy: -68.753 tors. eta vs tors. theta energy: -129.495 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1412.629346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.629346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.027005 (E_RNA) where: Base-Base interactions energy: -1016.587 where: short stacking energy: -425.974 Base-Backbone interact. energy: 3.532 local terms energy: -406.972314 where: bonds (distance) C4'-P energy: -71.494 bonds (distance) P-C4' energy: -80.067 flat angles C4'-P-C4' energy: -81.704 flat angles P-C4'-P energy: -60.040 tors. eta vs tors. theta energy: -113.667 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1413.326329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.326329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.127789 (E_RNA) where: Base-Base interactions energy: -982.811 where: short stacking energy: -415.037 Base-Backbone interact. energy: -3.163 local terms energy: -436.153488 where: bonds (distance) C4'-P energy: -82.935 bonds (distance) P-C4' energy: -75.144 flat angles C4'-P-C4' energy: -92.073 flat angles P-C4'-P energy: -62.941 tors. eta vs tors. theta energy: -123.061 Dist. restrs. and SS energy: 8.801 (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: 51 Temperature: 1.100000 Total energy: -1375.932600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.932600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.307344 (E_RNA) where: Base-Base interactions energy: -952.638 where: short stacking energy: -380.975 Base-Backbone interact. energy: -0.262 local terms energy: -431.407477 where: bonds (distance) C4'-P energy: -79.642 bonds (distance) P-C4' energy: -81.180 flat angles C4'-P-C4' energy: -89.736 flat angles P-C4'-P energy: -68.402 tors. eta vs tors. theta energy: -112.447 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1332.545955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.545955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.530234 (E_RNA) where: Base-Base interactions energy: -935.399 where: short stacking energy: -386.390 Base-Backbone interact. energy: -0.650 local terms energy: -407.481467 where: bonds (distance) C4'-P energy: -76.675 bonds (distance) P-C4' energy: -70.102 flat angles C4'-P-C4' energy: -88.584 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -111.833 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1265.080765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.080765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.794317 (E_RNA) where: Base-Base interactions energy: -898.973 where: short stacking energy: -369.806 Base-Backbone interact. energy: -1.080 local terms energy: -374.740651 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -67.773 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -104.393 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1234.323945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.323945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.943706 (E_RNA) where: Base-Base interactions energy: -888.460 where: short stacking energy: -372.955 Base-Backbone interact. energy: 5.285 local terms energy: -367.768068 where: bonds (distance) C4'-P energy: -73.804 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -74.258 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -101.231 Dist. restrs. and SS energy: 16.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1121.659966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.659966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.980921 (E_RNA) where: Base-Base interactions energy: -808.320 where: short stacking energy: -313.694 Base-Backbone interact. energy: 0.716 local terms energy: -322.376956 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -67.858 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -77.928 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1128.824690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.567458 (E_RNA) where: Base-Base interactions energy: -826.267 where: short stacking energy: -326.399 Base-Backbone interact. energy: -0.706 local terms energy: -318.594066 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: 16.743 (S_DIST_RNA) chem. 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: -1590.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.931725 (E_RNA) where: Base-Base interactions energy: -1134.623 where: short stacking energy: -454.606 Base-Backbone interact. energy: -0.671 local terms energy: -457.637697 where: bonds (distance) C4'-P energy: -85.149 bonds (distance) P-C4' energy: -76.698 flat angles C4'-P-C4' energy: -91.317 flat angles P-C4'-P energy: -67.642 tors. eta vs tors. theta energy: -136.832 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1509.701838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.701838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.389871 (E_RNA) where: Base-Base interactions energy: -1066.297 where: short stacking energy: -428.618 Base-Backbone interact. energy: 1.141 local terms energy: -446.233560 where: bonds (distance) C4'-P energy: -71.324 bonds (distance) P-C4' energy: -85.520 flat angles C4'-P-C4' energy: -97.890 flat angles P-C4'-P energy: -70.668 tors. eta vs tors. theta energy: -120.832 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1449.850406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.850406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.949831 (E_RNA) where: Base-Base interactions energy: -1010.267 where: short stacking energy: -420.898 Base-Backbone interact. energy: -1.617 local terms energy: -448.065971 where: bonds (distance) C4'-P energy: -92.342 bonds (distance) P-C4' energy: -79.963 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -68.419 tors. eta vs tors. theta energy: -123.365 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1418.351647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.351647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.557641 (E_RNA) where: Base-Base interactions energy: -1006.365 where: short stacking energy: -411.124 Base-Backbone interact. energy: 1.578 local terms energy: -419.770604 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -81.704 flat angles C4'-P-C4' energy: -95.845 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -113.118 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1345.266106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.266106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.518700 (E_RNA) where: Base-Base interactions energy: -982.229 where: short stacking energy: -409.284 Base-Backbone interact. energy: 1.127 local terms energy: -376.417483 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -78.247 flat angles C4'-P-C4' energy: -87.309 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -102.508 Dist. restrs. and SS energy: 12.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1286.335148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.335148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.861590 (E_RNA) where: Base-Base interactions energy: -919.154 where: short stacking energy: -370.082 Base-Backbone interact. energy: 4.539 local terms energy: -384.246730 where: bonds (distance) C4'-P energy: -77.997 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -97.114 Dist. restrs. and SS energy: 12.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1226.132374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.132374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.935296 (E_RNA) where: Base-Base interactions energy: -869.812 where: short stacking energy: -363.515 Base-Backbone interact. energy: 0.086 local terms energy: -372.209507 where: bonds (distance) C4'-P energy: -81.986 bonds (distance) P-C4' energy: -67.642 flat angles C4'-P-C4' energy: -74.842 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -99.465 Dist. restrs. and SS energy: 15.803 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1184.849777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.849777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.225021 (E_RNA) where: Base-Base interactions energy: -872.816 where: short stacking energy: -350.036 Base-Backbone interact. energy: -1.409 local terms energy: -323.999082 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -87.929 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1098.623150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.623150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.051971 (E_RNA) where: Base-Base interactions energy: -790.477 where: short stacking energy: -314.473 Base-Backbone interact. energy: -5.479 local terms energy: -321.095612 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: 18.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1133.832169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.832169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.510418 (E_RNA) where: Base-Base interactions energy: -815.226 where: short stacking energy: -336.689 Base-Backbone interact. energy: -4.558 local terms energy: -329.726040 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -76.248 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: 15.678 (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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1578.978230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.978230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.300880 (E_RNA) where: Base-Base interactions energy: -1122.922 where: short stacking energy: -464.934 Base-Backbone interact. energy: -1.526 local terms energy: -455.852939 where: bonds (distance) C4'-P energy: -75.169 bonds (distance) P-C4' energy: -87.330 flat angles C4'-P-C4' energy: -96.138 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -135.882 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1488.466953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.466953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.697962 (E_RNA) where: Base-Base interactions energy: -1057.899 where: short stacking energy: -451.551 Base-Backbone interact. energy: -2.673 local terms energy: -432.125714 where: bonds (distance) C4'-P energy: -77.474 bonds (distance) P-C4' energy: -84.608 flat angles C4'-P-C4' energy: -86.067 flat angles P-C4'-P energy: -59.081 tors. eta vs tors. theta energy: -124.896 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1539.790990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.790990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.966535 (E_RNA) where: Base-Base interactions energy: -1104.099 where: short stacking energy: -461.631 Base-Backbone interact. energy: 7.494 local terms energy: -444.361935 where: bonds (distance) C4'-P energy: -73.738 bonds (distance) P-C4' energy: -78.877 flat angles C4'-P-C4' energy: -97.164 flat angles P-C4'-P energy: -61.780 tors. eta vs tors. theta energy: -132.803 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1439.212648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.212648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.419590 (E_RNA) where: Base-Base interactions energy: -1016.968 where: short stacking energy: -418.857 Base-Backbone interact. energy: 4.516 local terms energy: -433.967361 where: bonds (distance) C4'-P energy: -72.611 bonds (distance) P-C4' energy: -92.531 flat angles C4'-P-C4' energy: -86.893 flat angles P-C4'-P energy: -69.739 tors. eta vs tors. theta energy: -112.193 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1331.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.232246 (E_RNA) where: Base-Base interactions energy: -969.457 where: short stacking energy: -389.274 Base-Backbone interact. energy: -2.098 local terms energy: -372.677551 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -85.308 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -99.829 Dist. restrs. and SS energy: 13.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1322.763967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.763967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.426589 (E_RNA) where: Base-Base interactions energy: -960.010 where: short stacking energy: -384.205 Base-Backbone interact. energy: -3.953 local terms energy: -376.463126 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -80.493 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -113.178 Dist. restrs. and SS energy: 17.663 (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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1213.499659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.499659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.867054 (E_RNA) where: Base-Base interactions energy: -852.769 where: short stacking energy: -348.673 Base-Backbone interact. energy: 5.181 local terms energy: -376.278653 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -78.073 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -55.178 tors. eta vs tors. theta energy: -88.349 Dist. restrs. and SS energy: 10.367 (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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1203.424183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.424183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.781376 (E_RNA) where: Base-Base interactions energy: -860.581 where: short stacking energy: -342.212 Base-Backbone interact. energy: 6.313 local terms energy: -361.513315 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -53.204 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: 12.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1135.439742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.439742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.526819 (E_RNA) where: Base-Base interactions energy: -818.265 where: short stacking energy: -329.554 Base-Backbone interact. energy: -2.875 local terms energy: -332.387207 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -81.351 Dist. restrs. and SS energy: 18.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1116.587362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.587362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.522631 (E_RNA) where: Base-Base interactions energy: -796.628 where: short stacking energy: -331.730 Base-Backbone interact. energy: -0.873 local terms energy: -338.022218 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -87.814 Dist. restrs. and SS energy: 18.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1567.997061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.997061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.308352 (E_RNA) where: Base-Base interactions energy: -1113.796 where: short stacking energy: -466.257 Base-Backbone interact. energy: 0.375 local terms energy: -457.886489 where: bonds (distance) C4'-P energy: -78.152 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -90.040 flat angles P-C4'-P energy: -67.217 tors. eta vs tors. theta energy: -137.273 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: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1503.046894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.046894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.379634 (E_RNA) where: Base-Base interactions energy: -1058.157 where: short stacking energy: -453.249 Base-Backbone interact. energy: -2.053 local terms energy: -449.169880 where: bonds (distance) C4'-P energy: -88.167 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -94.740 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -127.449 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1531.201857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.201857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.295626 (E_RNA) where: Base-Base interactions energy: -1075.382 where: short stacking energy: -454.889 Base-Backbone interact. energy: -0.125 local terms energy: -456.787954 where: bonds (distance) C4'-P energy: -79.871 bonds (distance) P-C4' energy: -88.999 flat angles C4'-P-C4' energy: -92.870 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -130.681 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1399.091918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.091918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.300963 (E_RNA) where: Base-Base interactions energy: -996.505 where: short stacking energy: -406.444 Base-Backbone interact. energy: -2.888 local terms energy: -404.907511 where: bonds (distance) C4'-P energy: -73.126 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -115.511 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1333.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.822006 (E_RNA) where: Base-Base interactions energy: -948.024 where: short stacking energy: -382.058 Base-Backbone interact. energy: -2.379 local terms energy: -395.418588 where: bonds (distance) C4'-P energy: -86.425 bonds (distance) P-C4' energy: -76.342 flat angles C4'-P-C4' energy: -75.601 flat angles P-C4'-P energy: -54.022 tors. eta vs tors. theta energy: -103.029 Dist. restrs. and SS energy: 11.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1320.001760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.001760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.542085 (E_RNA) where: Base-Base interactions energy: -944.272 where: short stacking energy: -395.883 Base-Backbone interact. energy: 3.111 local terms energy: -393.380904 where: bonds (distance) C4'-P energy: -67.996 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -90.765 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -115.998 Dist. restrs. and SS energy: 14.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1207.331645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.331645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.965274 (E_RNA) where: Base-Base interactions energy: -855.546 where: short stacking energy: -363.846 Base-Backbone interact. energy: -0.278 local terms energy: -374.141060 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -74.219 flat angles C4'-P-C4' energy: -81.545 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -96.050 Dist. restrs. and SS energy: 22.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1195.873608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.873608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.686827 (E_RNA) where: Base-Base interactions energy: -870.737 where: short stacking energy: -367.949 Base-Backbone interact. energy: 6.863 local terms energy: -347.812835 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -89.209 Dist. restrs. and SS energy: 15.813 (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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1155.656793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.656793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.807526 (E_RNA) where: Base-Base interactions energy: -842.668 where: short stacking energy: -324.273 Base-Backbone interact. energy: 0.539 local terms energy: -324.678436 where: bonds (distance) C4'-P energy: -73.280 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -88.291 Dist. restrs. and SS energy: 11.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1105.919699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.919699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.376438 (E_RNA) where: Base-Base interactions energy: -791.047 where: short stacking energy: -326.114 Base-Backbone interact. energy: 1.724 local terms energy: -339.053238 where: bonds (distance) C4'-P energy: -79.664 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -84.852 Dist. restrs. and SS energy: 22.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1570.552592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.552592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.665506 (E_RNA) where: Base-Base interactions energy: -1088.464 where: short stacking energy: -463.558 Base-Backbone interact. energy: -1.450 local terms energy: -482.750867 where: bonds (distance) C4'-P energy: -78.239 bonds (distance) P-C4' energy: -89.737 flat angles C4'-P-C4' energy: -102.390 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -139.859 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1544.077615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.077615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.460221 (E_RNA) where: Base-Base interactions energy: -1104.710 where: short stacking energy: -451.819 Base-Backbone interact. energy: 4.067 local terms energy: -444.816905 where: bonds (distance) C4'-P energy: -76.218 bonds (distance) P-C4' energy: -81.111 flat angles C4'-P-C4' energy: -95.790 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -130.695 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1446.299576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.299576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.100496 (E_RNA) where: Base-Base interactions energy: -1028.597 where: short stacking energy: -421.700 Base-Backbone interact. energy: 0.867 local terms energy: -425.370299 where: bonds (distance) C4'-P energy: -80.298 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -84.325 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -121.345 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1409.216818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.216818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.796683 (E_RNA) where: Base-Base interactions energy: -997.826 where: short stacking energy: -432.678 Base-Backbone interact. energy: -1.247 local terms energy: -419.723103 where: bonds (distance) C4'-P energy: -78.225 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -92.074 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -121.147 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1396.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.686718 (E_RNA) where: Base-Base interactions energy: -1003.930 where: short stacking energy: -416.216 Base-Backbone interact. energy: 1.090 local terms energy: -403.847283 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -63.157 tors. eta vs tors. theta energy: -110.774 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1300.446205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.446205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.991405 (E_RNA) where: Base-Base interactions energy: -920.896 where: short stacking energy: -378.445 Base-Backbone interact. energy: -0.260 local terms energy: -388.835517 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -86.882 flat angles C4'-P-C4' energy: -86.998 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -108.329 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1241.012102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.012102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.142770 (E_RNA) where: Base-Base interactions energy: -853.225 where: short stacking energy: -352.573 Base-Backbone interact. energy: -0.420 local terms energy: -404.497581 where: bonds (distance) C4'-P energy: -81.624 bonds (distance) P-C4' energy: -79.266 flat angles C4'-P-C4' energy: -92.441 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -102.881 Dist. restrs. and SS energy: 17.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1193.717183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.717183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.173647 (E_RNA) where: Base-Base interactions energy: -865.736 where: short stacking energy: -345.856 Base-Backbone interact. energy: -2.395 local terms energy: -340.043491 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -73.392 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -92.411 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1103.599823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.599823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.464448 (E_RNA) where: Base-Base interactions energy: -766.981 where: short stacking energy: -324.693 Base-Backbone interact. energy: -1.231 local terms energy: -356.252872 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -83.585 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -90.001 Dist. restrs. and SS energy: 20.865 (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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1099.642803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.642803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.556883 (E_RNA) where: Base-Base interactions energy: -791.383 where: short stacking energy: -317.399 Base-Backbone interact. energy: 4.424 local terms energy: -330.598509 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -80.888 Dist. restrs. and SS energy: 17.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1588.194951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.194951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.334897 (E_RNA) where: Base-Base interactions energy: -1122.182 where: short stacking energy: -474.888 Base-Backbone interact. energy: 3.738 local terms energy: -470.891381 where: bonds (distance) C4'-P energy: -88.658 bonds (distance) P-C4' energy: -83.594 flat angles C4'-P-C4' energy: -102.420 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -131.374 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1555.639653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.639653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.998753 (E_RNA) where: Base-Base interactions energy: -1091.017 where: short stacking energy: -474.210 Base-Backbone interact. energy: 3.605 local terms energy: -471.586905 where: bonds (distance) C4'-P energy: -83.366 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -91.968 flat angles P-C4'-P energy: -75.075 tors. eta vs tors. theta energy: -141.510 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1451.686680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.686680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.397401 (E_RNA) where: Base-Base interactions energy: -1019.883 where: short stacking energy: -441.327 Base-Backbone interact. energy: -1.239 local terms energy: -441.274896 where: bonds (distance) C4'-P energy: -84.869 bonds (distance) P-C4' energy: -89.302 flat angles C4'-P-C4' energy: -90.511 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -122.171 Dist. restrs. and SS energy: 10.711 (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: 56 Temperature: 1.050000 Total energy: -1415.041892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.041892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.950347 (E_RNA) where: Base-Base interactions energy: -1008.658 where: short stacking energy: -426.171 Base-Backbone interact. energy: 0.010 local terms energy: -414.302880 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -82.679 flat angles C4'-P-C4' energy: -82.514 flat angles P-C4'-P energy: -55.279 tors. eta vs tors. theta energy: -117.947 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1342.869415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.869415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.251168 (E_RNA) where: Base-Base interactions energy: -955.179 where: short stacking energy: -388.369 Base-Backbone interact. energy: 3.102 local terms energy: -399.173825 where: bonds (distance) C4'-P energy: -69.922 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -91.505 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -108.415 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1315.555365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.555365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.377700 (E_RNA) where: Base-Base interactions energy: -929.248 where: short stacking energy: -370.878 Base-Backbone interact. energy: 0.298 local terms energy: -393.427369 where: bonds (distance) C4'-P energy: -73.856 bonds (distance) P-C4' energy: -79.172 flat angles C4'-P-C4' energy: -79.593 flat angles P-C4'-P energy: -55.063 tors. eta vs tors. theta energy: -105.744 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1207.693254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.693254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.419170 (E_RNA) where: Base-Base interactions energy: -865.896 where: short stacking energy: -364.899 Base-Backbone interact. energy: -1.942 local terms energy: -349.580390 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -81.359 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -94.528 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1205.313791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.313791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.888730 (E_RNA) where: Base-Base interactions energy: -855.170 where: short stacking energy: -353.699 Base-Backbone interact. energy: -1.337 local terms energy: -364.382556 where: bonds (distance) C4'-P energy: -67.300 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -105.334 Dist. restrs. and SS energy: 15.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1144.002248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.002248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.997984 (E_RNA) where: Base-Base interactions energy: -834.275 where: short stacking energy: -349.832 Base-Backbone interact. energy: 1.837 local terms energy: -325.560000 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -87.293 Dist. restrs. and SS energy: 13.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1082.685185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.685185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.245166 (E_RNA) where: Base-Base interactions energy: -779.136 where: short stacking energy: -308.269 Base-Backbone interact. energy: -0.665 local terms energy: -322.444071 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -77.576 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -81.095 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1587.176599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.176599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.929531 (E_RNA) where: Base-Base interactions energy: -1118.694 where: short stacking energy: -470.782 Base-Backbone interact. energy: 0.703 local terms energy: -470.938461 where: bonds (distance) C4'-P energy: -78.706 bonds (distance) P-C4' energy: -95.009 flat angles C4'-P-C4' energy: -99.045 flat angles P-C4'-P energy: -63.169 tors. eta vs tors. theta energy: -135.009 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1546.584735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.584735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.010939 (E_RNA) where: Base-Base interactions energy: -1086.516 where: short stacking energy: -454.477 Base-Backbone interact. energy: -2.256 local terms energy: -461.239261 where: bonds (distance) C4'-P energy: -75.992 bonds (distance) P-C4' energy: -78.520 flat angles C4'-P-C4' energy: -92.049 flat angles P-C4'-P energy: -70.830 tors. eta vs tors. theta energy: -143.850 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1446.936618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.936618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.215759 (E_RNA) where: Base-Base interactions energy: -1015.536 where: short stacking energy: -437.081 Base-Backbone interact. energy: -1.684 local terms energy: -434.995787 where: bonds (distance) C4'-P energy: -85.061 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -92.893 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -122.622 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1398.228668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.228668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.862620 (E_RNA) where: Base-Base interactions energy: -970.688 where: short stacking energy: -418.193 Base-Backbone interact. energy: -1.833 local terms energy: -438.342317 where: bonds (distance) C4'-P energy: -83.436 bonds (distance) P-C4' energy: -77.188 flat angles C4'-P-C4' energy: -92.109 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -118.174 Dist. restrs. and SS energy: 12.634 (S_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: 57 Temperature: 1.100000 Total energy: -1364.814070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.814070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.932864 (E_RNA) where: Base-Base interactions energy: -965.526 where: short stacking energy: -384.935 Base-Backbone interact. energy: 2.831 local terms energy: -407.237985 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -79.528 flat angles C4'-P-C4' energy: -92.457 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -105.618 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1346.852135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.852135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.948665 (E_RNA) where: Base-Base interactions energy: -933.376 where: short stacking energy: -390.806 Base-Backbone interact. energy: -1.610 local terms energy: -420.962867 where: bonds (distance) C4'-P energy: -79.243 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -91.260 flat angles P-C4'-P energy: -64.666 tors. eta vs tors. theta energy: -111.461 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1219.182519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.182519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.612886 (E_RNA) where: Base-Base interactions energy: -863.033 where: short stacking energy: -355.008 Base-Backbone interact. energy: -1.920 local terms energy: -368.660098 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -76.286 flat angles C4'-P-C4' energy: -87.323 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -86.843 Dist. restrs. and SS energy: 14.430 (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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1207.532463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.532463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.389292 (E_RNA) where: Base-Base interactions energy: -869.307 where: short stacking energy: -360.202 Base-Backbone interact. energy: -3.059 local terms energy: -358.023492 where: bonds (distance) C4'-P energy: -63.919 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -90.598 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -103.889 Dist. restrs. and SS energy: 22.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1139.655914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.655914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.348280 (E_RNA) where: Base-Base interactions energy: -821.826 where: short stacking energy: -324.700 Base-Backbone interact. energy: -0.033 local terms energy: -339.489931 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -65.362 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -87.349 Dist. restrs. and SS energy: 21.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1064.333412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.333412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.982663 (E_RNA) where: Base-Base interactions energy: -751.560 where: short stacking energy: -312.073 Base-Backbone interact. energy: -0.073 local terms energy: -335.350167 where: bonds (distance) C4'-P energy: -60.838 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 22.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1596.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.825172 (E_RNA) where: Base-Base interactions energy: -1112.341 where: short stacking energy: -465.751 Base-Backbone interact. energy: 0.223 local terms energy: -485.707828 where: bonds (distance) C4'-P energy: -86.538 bonds (distance) P-C4' energy: -93.222 flat angles C4'-P-C4' energy: -96.224 flat angles P-C4'-P energy: -64.925 tors. eta vs tors. theta energy: -144.799 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1573.920411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.920411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.514620 (E_RNA) where: Base-Base interactions energy: -1124.827 where: short stacking energy: -459.665 Base-Backbone interact. energy: 0.174 local terms energy: -450.862123 where: bonds (distance) C4'-P energy: -87.430 bonds (distance) P-C4' energy: -73.510 flat angles C4'-P-C4' energy: -102.543 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -125.880 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1448.094787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.094787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.135353 (E_RNA) where: Base-Base interactions energy: -1028.412 where: short stacking energy: -416.725 Base-Backbone interact. energy: -0.982 local terms energy: -426.740961 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -82.505 flat angles C4'-P-C4' energy: -92.090 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -121.205 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1435.567291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.567291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.650380 (E_RNA) where: Base-Base interactions energy: -1001.490 where: short stacking energy: -416.142 Base-Backbone interact. energy: 0.352 local terms energy: -440.512009 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -85.942 flat angles C4'-P-C4' energy: -93.770 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -116.355 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1369.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.871472 (E_RNA) where: Base-Base interactions energy: -982.106 where: short stacking energy: -403.797 Base-Backbone interact. energy: -1.821 local terms energy: -393.944583 where: bonds (distance) C4'-P energy: -75.662 bonds (distance) P-C4' energy: -79.403 flat angles C4'-P-C4' energy: -74.809 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -113.045 Dist. restrs. and SS energy: 8.320 (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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1301.854008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.854008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.899798 (E_RNA) where: Base-Base interactions energy: -936.716 where: short stacking energy: -378.921 Base-Backbone interact. energy: 0.988 local terms energy: -374.172362 where: bonds (distance) C4'-P energy: -69.541 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -99.296 Dist. restrs. and SS energy: 8.046 (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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1236.672555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.672555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.972121 (E_RNA) where: Base-Base interactions energy: -892.125 where: short stacking energy: -353.970 Base-Backbone interact. energy: -1.625 local terms energy: -359.222143 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -96.678 Dist. restrs. and SS energy: 16.300 (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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1259.593877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.593877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.923576 (E_RNA) where: Base-Base interactions energy: -904.972 where: short stacking energy: -350.952 Base-Backbone interact. energy: 1.995 local terms energy: -369.946792 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -79.279 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -103.212 Dist. restrs. and SS energy: 13.330 (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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1160.625509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.625509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.293000 (E_RNA) where: Base-Base interactions energy: -833.068 where: short stacking energy: -347.212 Base-Backbone interact. energy: -1.161 local terms energy: -348.063157 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -76.412 flat angles C4'-P-C4' energy: -79.836 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: 21.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1102.862025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.862025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.999691 (E_RNA) where: Base-Base interactions energy: -757.093 where: short stacking energy: -324.621 Base-Backbone interact. energy: 8.638 local terms energy: -377.544730 where: bonds (distance) C4'-P energy: -79.817 bonds (distance) P-C4' energy: -72.527 flat angles C4'-P-C4' energy: -82.379 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -86.160 Dist. restrs. and SS energy: 23.138 (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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1582.546105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.546105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.626095 (E_RNA) where: Base-Base interactions energy: -1130.726 where: short stacking energy: -464.767 Base-Backbone interact. energy: -1.279 local terms energy: -452.621098 where: bonds (distance) C4'-P energy: -76.961 bonds (distance) P-C4' energy: -83.763 flat angles C4'-P-C4' energy: -98.629 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -133.800 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1572.431441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.431441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.742941 (E_RNA) where: Base-Base interactions energy: -1112.802 where: short stacking energy: -465.327 Base-Backbone interact. energy: -0.268 local terms energy: -460.673469 where: bonds (distance) C4'-P energy: -84.684 bonds (distance) P-C4' energy: -82.624 flat angles C4'-P-C4' energy: -99.920 flat angles P-C4'-P energy: -67.572 tors. eta vs tors. theta energy: -125.874 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1464.043428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.043428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.961732 (E_RNA) where: Base-Base interactions energy: -1024.507 where: short stacking energy: -417.148 Base-Backbone interact. energy: 7.021 local terms energy: -452.475391 where: bonds (distance) C4'-P energy: -79.740 bonds (distance) P-C4' energy: -94.679 flat angles C4'-P-C4' energy: -92.015 flat angles P-C4'-P energy: -59.650 tors. eta vs tors. theta energy: -126.391 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1447.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.352470 (E_RNA) where: Base-Base interactions energy: -1022.520 where: short stacking energy: -424.833 Base-Backbone interact. energy: 1.164 local terms energy: -430.995801 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -78.752 flat angles C4'-P-C4' energy: -86.029 flat angles P-C4'-P energy: -65.430 tors. eta vs tors. theta energy: -127.796 Dist. restrs. and SS energy: 4.935 (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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1358.715460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.715460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.955557 (E_RNA) where: Base-Base interactions energy: -965.544 where: short stacking energy: -397.666 Base-Backbone interact. energy: 2.419 local terms energy: -404.830405 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -95.152 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -110.937 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1304.526393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.526393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.783558 (E_RNA) where: Base-Base interactions energy: -940.184 where: short stacking energy: -379.375 Base-Backbone interact. energy: -1.023 local terms energy: -369.577143 where: bonds (distance) C4'-P energy: -67.391 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -82.734 flat angles P-C4'-P energy: -53.908 tors. eta vs tors. theta energy: -107.968 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1237.241782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.241782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.814093 (E_RNA) where: Base-Base interactions energy: -883.631 where: short stacking energy: -354.269 Base-Backbone interact. energy: -0.566 local terms energy: -365.616970 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -72.859 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -101.231 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1245.548634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.548634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.149639 (E_RNA) where: Base-Base interactions energy: -848.124 where: short stacking energy: -357.934 Base-Backbone interact. energy: -2.141 local terms energy: -411.884008 where: bonds (distance) C4'-P energy: -75.112 bonds (distance) P-C4' energy: -84.843 flat angles C4'-P-C4' energy: -89.132 flat angles P-C4'-P energy: -61.126 tors. eta vs tors. theta energy: -101.672 Dist. restrs. and SS energy: 16.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1141.395370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.395370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.908847 (E_RNA) where: Base-Base interactions energy: -812.420 where: short stacking energy: -323.759 Base-Backbone interact. energy: 0.043 local terms energy: -342.531804 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 13.513 (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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1124.753247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.753247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.984808 (E_RNA) where: Base-Base interactions energy: -799.030 where: short stacking energy: -325.091 Base-Backbone interact. energy: -0.318 local terms energy: -348.637016 where: bonds (distance) C4'-P energy: -75.956 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -86.478 Dist. restrs. and SS energy: 23.232 (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: 60 Temperature: 0.900000 Total energy: -1599.979769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.979769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.036013 (E_RNA) where: Base-Base interactions energy: -1124.339 where: short stacking energy: -459.681 Base-Backbone interact. energy: -1.008 local terms energy: -476.688763 where: bonds (distance) C4'-P energy: -78.744 bonds (distance) P-C4' energy: -86.935 flat angles C4'-P-C4' energy: -103.411 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -137.692 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1563.530437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.530437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.647098 (E_RNA) where: Base-Base interactions energy: -1114.528 where: short stacking energy: -466.358 Base-Backbone interact. energy: 8.234 local terms energy: -459.352774 where: bonds (distance) C4'-P energy: -90.173 bonds (distance) P-C4' energy: -77.704 flat angles C4'-P-C4' energy: -108.560 flat angles P-C4'-P energy: -60.505 tors. eta vs tors. theta energy: -122.410 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1424.797244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.797244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.160466 (E_RNA) where: Base-Base interactions energy: -978.088 where: short stacking energy: -419.880 Base-Backbone interact. energy: -0.763 local terms energy: -453.308971 where: bonds (distance) C4'-P energy: -87.719 bonds (distance) P-C4' energy: -89.128 flat angles C4'-P-C4' energy: -88.398 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -126.455 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1428.529634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.529634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.107075 (E_RNA) where: Base-Base interactions energy: -1012.601 where: short stacking energy: -414.147 Base-Backbone interact. energy: -0.146 local terms energy: -419.360794 where: bonds (distance) C4'-P energy: -73.666 bonds (distance) P-C4' energy: -81.021 flat angles C4'-P-C4' energy: -98.173 flat angles P-C4'-P energy: -51.989 tors. eta vs tors. theta energy: -114.512 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1363.574090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.574090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.763719 (E_RNA) where: Base-Base interactions energy: -959.000 where: short stacking energy: -395.671 Base-Backbone interact. energy: -0.083 local terms energy: -412.681041 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -87.284 flat angles C4'-P-C4' energy: -89.927 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -109.652 Dist. restrs. and SS energy: 8.190 (S_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: 60 Temperature: 1.150000 Total energy: -1326.329493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.329493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.256244 (E_RNA) where: Base-Base interactions energy: -931.289 where: short stacking energy: -398.415 Base-Backbone interact. energy: -3.510 local terms energy: -403.457839 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -75.664 flat angles C4'-P-C4' energy: -86.211 flat angles P-C4'-P energy: -54.265 tors. eta vs tors. theta energy: -116.907 Dist. restrs. and SS energy: 11.927 (S_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: 60 Temperature: 1.200000 Total energy: -1211.130489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.130489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.621028 (E_RNA) where: Base-Base interactions energy: -850.469 where: short stacking energy: -343.404 Base-Backbone interact. energy: 3.878 local terms energy: -382.029727 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -82.993 flat angles C4'-P-C4' energy: -84.153 flat angles P-C4'-P energy: -65.725 tors. eta vs tors. theta energy: -80.851 Dist. restrs. and SS energy: 17.491 (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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1172.195185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.195185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.874001 (E_RNA) where: Base-Base interactions energy: -845.703 where: short stacking energy: -329.573 Base-Backbone interact. energy: -4.468 local terms energy: -337.702727 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -72.621 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -83.183 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1155.242163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.242163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.414387 (E_RNA) where: Base-Base interactions energy: -835.803 where: short stacking energy: -342.035 Base-Backbone interact. energy: -1.196 local terms energy: -335.415391 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -74.766 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -81.632 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1139.114170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.114170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.693594 (E_RNA) where: Base-Base interactions energy: -816.269 where: short stacking energy: -343.269 Base-Backbone interact. energy: 4.472 local terms energy: -338.896777 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -90.231 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1562.947423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.947423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.264381 (E_RNA) where: Base-Base interactions energy: -1100.625 where: short stacking energy: -453.166 Base-Backbone interact. energy: -0.953 local terms energy: -463.686253 where: bonds (distance) C4'-P energy: -86.069 bonds (distance) P-C4' energy: -98.930 flat angles C4'-P-C4' energy: -96.598 flat angles P-C4'-P energy: -52.681 tors. eta vs tors. theta energy: -129.408 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1558.555774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.555774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.640806 (E_RNA) where: Base-Base interactions energy: -1112.342 where: short stacking energy: -474.579 Base-Backbone interact. energy: -3.956 local terms energy: -443.342454 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -83.539 flat angles C4'-P-C4' energy: -98.066 flat angles P-C4'-P energy: -73.128 tors. eta vs tors. theta energy: -125.972 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1452.379254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.379254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.826985 (E_RNA) where: Base-Base interactions energy: -1026.811 where: short stacking energy: -442.709 Base-Backbone interact. energy: -1.591 local terms energy: -431.425435 where: bonds (distance) C4'-P energy: -70.817 bonds (distance) P-C4' energy: -83.379 flat angles C4'-P-C4' energy: -94.918 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -120.297 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1404.699336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.699336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.582697 (E_RNA) where: Base-Base interactions energy: -1003.832 where: short stacking energy: -390.278 Base-Backbone interact. energy: 2.193 local terms energy: -412.944031 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -79.384 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -116.787 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1416.585801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.585801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.343365 (E_RNA) where: Base-Base interactions energy: -1005.113 where: short stacking energy: -408.202 Base-Backbone interact. energy: -0.950 local terms energy: -420.279819 where: bonds (distance) C4'-P energy: -64.749 bonds (distance) P-C4' energy: -79.600 flat angles C4'-P-C4' energy: -93.992 flat angles P-C4'-P energy: -67.481 tors. eta vs tors. theta energy: -114.458 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1286.293457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.293457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.696468 (E_RNA) where: Base-Base interactions energy: -933.121 where: short stacking energy: -365.938 Base-Backbone interact. energy: -0.345 local terms energy: -365.230597 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -74.651 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -102.347 Dist. restrs. and SS energy: 12.403 (S_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: 61 Temperature: 1.200000 Total energy: -1230.773687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.773687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.355930 (E_RNA) where: Base-Base interactions energy: -892.443 where: short stacking energy: -358.420 Base-Backbone interact. energy: 3.028 local terms energy: -348.941042 where: bonds (distance) C4'-P energy: -71.619 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -79.820 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1179.970552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.970552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.981390 (E_RNA) where: Base-Base interactions energy: -851.401 where: short stacking energy: -346.190 Base-Backbone interact. energy: -3.244 local terms energy: -341.335827 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -66.894 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -90.887 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1161.668802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.668802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.014060 (E_RNA) where: Base-Base interactions energy: -849.479 where: short stacking energy: -346.972 Base-Backbone interact. energy: -1.231 local terms energy: -324.304253 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -85.447 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -95.542 Dist. restrs. and SS energy: 13.345 (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: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1123.733199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.733199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.643866 (E_RNA) where: Base-Base interactions energy: -776.608 where: short stacking energy: -303.242 Base-Backbone interact. energy: 0.705 local terms energy: -364.740447 where: bonds (distance) C4'-P energy: -69.822 bonds (distance) P-C4' energy: -86.844 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -85.719 Dist. restrs. and SS energy: 16.911 (S_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: 62 Temperature: 0.900000 Total energy: -1599.952018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.952018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.096146 (E_RNA) where: Base-Base interactions energy: -1133.262 where: short stacking energy: -473.408 Base-Backbone interact. energy: -1.095 local terms energy: -466.739143 where: bonds (distance) C4'-P energy: -88.177 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -97.936 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -132.223 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1542.911767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.911767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.371070 (E_RNA) where: Base-Base interactions energy: -1076.898 where: short stacking energy: -446.879 Base-Backbone interact. energy: -2.462 local terms energy: -466.011802 where: bonds (distance) C4'-P energy: -95.673 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -93.049 flat angles P-C4'-P energy: -61.461 tors. eta vs tors. theta energy: -140.303 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1465.872885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.872885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.603067 (E_RNA) where: Base-Base interactions energy: -1031.649 where: short stacking energy: -424.714 Base-Backbone interact. energy: -0.423 local terms energy: -444.530908 where: bonds (distance) C4'-P energy: -80.103 bonds (distance) P-C4' energy: -83.035 flat angles C4'-P-C4' energy: -86.970 flat angles P-C4'-P energy: -71.495 tors. eta vs tors. theta energy: -122.927 Dist. restrs. and SS energy: 10.730 (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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1445.493196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.493196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.435682 (E_RNA) where: Base-Base interactions energy: -1034.844 where: short stacking energy: -447.023 Base-Backbone interact. energy: 0.125 local terms energy: -422.717193 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -80.568 flat angles C4'-P-C4' energy: -92.011 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -121.890 Dist. restrs. and SS energy: 11.942 (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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1409.464928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.464928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.969646 (E_RNA) where: Base-Base interactions energy: -1000.318 where: short stacking energy: -418.129 Base-Backbone interact. energy: 1.505 local terms energy: -421.155977 where: bonds (distance) C4'-P energy: -74.711 bonds (distance) P-C4' energy: -82.201 flat angles C4'-P-C4' energy: -93.279 flat angles P-C4'-P energy: -51.579 tors. eta vs tors. theta energy: -119.385 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1340.642831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.642831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.997516 (E_RNA) where: Base-Base interactions energy: -946.546 where: short stacking energy: -381.342 Base-Backbone interact. energy: -1.010 local terms energy: -407.441254 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -86.293 flat angles P-C4'-P energy: -61.208 tors. eta vs tors. theta energy: -106.881 Dist. restrs. and SS energy: 14.355 (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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1279.647036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.647036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.543494 (E_RNA) where: Base-Base interactions energy: -891.243 where: short stacking energy: -358.743 Base-Backbone interact. energy: -0.495 local terms energy: -397.805475 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -87.653 flat angles C4'-P-C4' energy: -83.709 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -103.573 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1195.835715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.835715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.203306 (E_RNA) where: Base-Base interactions energy: -871.032 where: short stacking energy: -357.200 Base-Backbone interact. energy: -0.682 local terms energy: -348.489112 where: bonds (distance) C4'-P energy: -68.170 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -69.899 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -90.690 Dist. restrs. and SS energy: 24.368 (S_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: 62 Temperature: 1.300000 Total energy: -1201.974668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.974668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.358971 (E_RNA) where: Base-Base interactions energy: -859.663 where: short stacking energy: -358.076 Base-Backbone interact. energy: -1.342 local terms energy: -354.354343 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -79.320 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -95.948 Dist. restrs. and SS energy: 13.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1130.680294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.680294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.433732 (E_RNA) where: Base-Base interactions energy: -811.540 where: short stacking energy: -333.738 Base-Backbone interact. energy: -1.826 local terms energy: -336.067853 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -70.935 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -95.315 Dist. restrs. and SS energy: 18.753 (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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1615.547476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.547476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.476622 (E_RNA) where: Base-Base interactions energy: -1134.194 where: short stacking energy: -487.432 Base-Backbone interact. energy: 2.963 local terms energy: -485.245493 where: bonds (distance) C4'-P energy: -83.925 bonds (distance) P-C4' energy: -96.106 flat angles C4'-P-C4' energy: -97.784 flat angles P-C4'-P energy: -63.468 tors. eta vs tors. theta energy: -143.963 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1554.087928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.087928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.666378 (E_RNA) where: Base-Base interactions energy: -1076.535 where: short stacking energy: -457.094 Base-Backbone interact. energy: -2.166 local terms energy: -477.964649 where: bonds (distance) C4'-P energy: -91.028 bonds (distance) P-C4' energy: -80.416 flat angles C4'-P-C4' energy: -97.560 flat angles P-C4'-P energy: -63.134 tors. eta vs tors. theta energy: -145.827 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1440.329513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.329513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.495311 (E_RNA) where: Base-Base interactions energy: -1014.386 where: short stacking energy: -423.385 Base-Backbone interact. energy: -1.354 local terms energy: -432.755128 where: bonds (distance) C4'-P energy: -86.956 bonds (distance) P-C4' energy: -81.116 flat angles C4'-P-C4' energy: -86.988 flat angles P-C4'-P energy: -56.647 tors. eta vs tors. theta energy: -121.047 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: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1432.617319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.617319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.505228 (E_RNA) where: Base-Base interactions energy: -1007.275 where: short stacking energy: -427.384 Base-Backbone interact. energy: -1.644 local terms energy: -430.586565 where: bonds (distance) C4'-P energy: -89.940 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -86.598 flat angles P-C4'-P energy: -65.230 tors. eta vs tors. theta energy: -125.492 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1383.867582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.867582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.977345 (E_RNA) where: Base-Base interactions energy: -961.900 where: short stacking energy: -411.239 Base-Backbone interact. energy: -1.054 local terms energy: -431.023684 where: bonds (distance) C4'-P energy: -69.546 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -96.811 flat angles P-C4'-P energy: -72.273 tors. eta vs tors. theta energy: -116.073 Dist. restrs. and SS energy: 10.110 (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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1291.743141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.743141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.573983 (E_RNA) where: Base-Base interactions energy: -925.052 where: short stacking energy: -365.139 Base-Backbone interact. energy: 5.575 local terms energy: -380.097440 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -79.856 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1225.945685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.945685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.309008 (E_RNA) where: Base-Base interactions energy: -871.800 where: short stacking energy: -340.937 Base-Backbone interact. energy: 5.655 local terms energy: -374.164824 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -59.877 tors. eta vs tors. theta energy: -101.409 Dist. restrs. and SS energy: 14.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1243.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.454425 (E_RNA) where: Base-Base interactions energy: -903.821 where: short stacking energy: -363.911 Base-Backbone interact. energy: 5.329 local terms energy: -355.961837 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -74.352 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -100.801 Dist. restrs. and SS energy: 10.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1117.678842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.678842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.834439 (E_RNA) where: Base-Base interactions energy: -790.885 where: short stacking energy: -330.412 Base-Backbone interact. energy: 9.178 local terms energy: -360.127446 where: bonds (distance) C4'-P energy: -73.394 bonds (distance) P-C4' energy: -77.066 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -92.458 Dist. restrs. and SS energy: 24.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1087.617776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.617776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.513099 (E_RNA) where: Base-Base interactions energy: -765.586 where: short stacking energy: -299.461 Base-Backbone interact. energy: -0.148 local terms energy: -333.779666 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -72.247 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: 11.895 (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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1578.054477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.054477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.785413 (E_RNA) where: Base-Base interactions energy: -1118.355 where: short stacking energy: -477.462 Base-Backbone interact. energy: 5.625 local terms energy: -467.055769 where: bonds (distance) C4'-P energy: -83.485 bonds (distance) P-C4' energy: -86.783 flat angles C4'-P-C4' energy: -100.162 flat angles P-C4'-P energy: -62.508 tors. eta vs tors. theta energy: -134.118 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1555.786954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.786954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.943949 (E_RNA) where: Base-Base interactions energy: -1105.668 where: short stacking energy: -466.271 Base-Backbone interact. energy: 1.510 local terms energy: -454.786329 where: bonds (distance) C4'-P energy: -80.162 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -95.102 flat angles P-C4'-P energy: -65.976 tors. eta vs tors. theta energy: -138.900 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1468.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.806930 (E_RNA) where: Base-Base interactions energy: -1032.968 where: short stacking energy: -436.190 Base-Backbone interact. energy: -1.532 local terms energy: -439.307585 where: bonds (distance) C4'-P energy: -70.898 bonds (distance) P-C4' energy: -88.039 flat angles C4'-P-C4' energy: -86.973 flat angles P-C4'-P energy: -61.852 tors. eta vs tors. theta energy: -131.546 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1413.537961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.537961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.803735 (E_RNA) where: Base-Base interactions energy: -984.239 where: short stacking energy: -406.101 Base-Backbone interact. energy: -4.567 local terms energy: -431.997256 where: bonds (distance) C4'-P energy: -65.329 bonds (distance) P-C4' energy: -82.619 flat angles C4'-P-C4' energy: -97.966 flat angles P-C4'-P energy: -67.947 tors. eta vs tors. theta energy: -118.135 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1366.151494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.151494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.571440 (E_RNA) where: Base-Base interactions energy: -982.225 where: short stacking energy: -388.691 Base-Backbone interact. energy: 4.430 local terms energy: -395.776484 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -73.836 flat angles C4'-P-C4' energy: -87.618 flat angles P-C4'-P energy: -59.765 tors. eta vs tors. theta energy: -112.186 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1306.392421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.392421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.200568 (E_RNA) where: Base-Base interactions energy: -951.916 where: short stacking energy: -374.931 Base-Backbone interact. energy: 9.943 local terms energy: -374.227943 where: bonds (distance) C4'-P energy: -67.289 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -94.577 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: 9.808 (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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1238.521051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.521051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.712661 (E_RNA) where: Base-Base interactions energy: -902.451 where: short stacking energy: -362.997 Base-Backbone interact. energy: -2.296 local terms energy: -346.965647 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -71.435 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -104.312 Dist. restrs. and SS energy: 13.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1233.049813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.049813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.984997 (E_RNA) where: Base-Base interactions energy: -893.929 where: short stacking energy: -360.213 Base-Backbone interact. energy: -0.088 local terms energy: -351.968132 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -73.950 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -103.725 Dist. restrs. and SS energy: 12.935 (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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1183.783223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.783223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.908959 (E_RNA) where: Base-Base interactions energy: -845.605 where: short stacking energy: -358.133 Base-Backbone interact. energy: -3.905 local terms energy: -352.398927 where: bonds (distance) C4'-P energy: -72.128 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -97.877 Dist. restrs. and SS energy: 18.126 (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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1098.481544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.481544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.483646 (E_RNA) where: Base-Base interactions energy: -790.748 where: short stacking energy: -286.969 Base-Backbone interact. energy: 6.899 local terms energy: -331.634699 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -88.525 Dist. restrs. and SS energy: 17.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1587.589206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.589206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.077719 (E_RNA) where: Base-Base interactions energy: -1140.746 where: short stacking energy: -466.543 Base-Backbone interact. energy: -1.313 local terms energy: -447.018144 where: bonds (distance) C4'-P energy: -82.477 bonds (distance) P-C4' energy: -76.386 flat angles C4'-P-C4' energy: -86.661 flat angles P-C4'-P energy: -75.245 tors. eta vs tors. theta energy: -126.248 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1553.672683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.672683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.942974 (E_RNA) where: Base-Base interactions energy: -1095.235 where: short stacking energy: -439.760 Base-Backbone interact. energy: -1.239 local terms energy: -459.469236 where: bonds (distance) C4'-P energy: -84.138 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -95.995 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -144.761 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1452.569209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.569209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.763479 (E_RNA) where: Base-Base interactions energy: -1032.748 where: short stacking energy: -410.085 Base-Backbone interact. energy: -1.806 local terms energy: -424.210035 where: bonds (distance) C4'-P energy: -73.526 bonds (distance) P-C4' energy: -78.397 flat angles C4'-P-C4' energy: -87.353 flat angles P-C4'-P energy: -65.770 tors. eta vs tors. theta energy: -119.164 Dist. restrs. and SS energy: 6.194 (S_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: 65 Temperature: 1.050000 Total energy: -1423.837622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.837622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.787662 (E_RNA) where: Base-Base interactions energy: -1021.902 where: short stacking energy: -421.443 Base-Backbone interact. energy: 2.182 local terms energy: -411.067697 where: bonds (distance) C4'-P energy: -74.909 bonds (distance) P-C4' energy: -76.587 flat angles C4'-P-C4' energy: -88.099 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -112.987 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1350.438109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.438109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.140810 (E_RNA) where: Base-Base interactions energy: -965.372 where: short stacking energy: -395.379 Base-Backbone interact. energy: -0.024 local terms energy: -396.744508 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -91.338 flat angles P-C4'-P energy: -63.332 tors. eta vs tors. theta energy: -106.040 Dist. restrs. and SS energy: 11.703 (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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1308.450821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.450821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.316566 (E_RNA) where: Base-Base interactions energy: -909.875 where: short stacking energy: -360.961 Base-Backbone interact. energy: -1.524 local terms energy: -407.917116 where: bonds (distance) C4'-P energy: -66.352 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -109.042 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1255.727133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.727133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.257649 (E_RNA) where: Base-Base interactions energy: -907.592 where: short stacking energy: -355.675 Base-Backbone interact. energy: -1.744 local terms energy: -352.921076 where: bonds (distance) C4'-P energy: -69.383 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -77.998 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -93.090 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1213.130006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.130006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.344941 (E_RNA) where: Base-Base interactions energy: -878.892 where: short stacking energy: -339.910 Base-Backbone interact. energy: -1.266 local terms energy: -348.187000 where: bonds (distance) C4'-P energy: -60.411 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -76.139 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -96.413 Dist. restrs. and SS energy: 15.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1195.806922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.806922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.410561 (E_RNA) where: Base-Base interactions energy: -873.350 where: short stacking energy: -349.219 Base-Backbone interact. energy: 0.908 local terms energy: -335.968424 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -96.679 Dist. restrs. and SS energy: 12.604 (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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1065.614498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.614498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.315162 (E_RNA) where: Base-Base interactions energy: -769.560 where: short stacking energy: -327.296 Base-Backbone interact. energy: 0.498 local terms energy: -325.253191 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -94.537 Dist. restrs. and SS energy: 28.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1572.199573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.199573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.259349 (E_RNA) where: Base-Base interactions energy: -1118.552 where: short stacking energy: -474.008 Base-Backbone interact. energy: 5.222 local terms energy: -459.929476 where: bonds (distance) C4'-P energy: -83.484 bonds (distance) P-C4' energy: -85.427 flat angles C4'-P-C4' energy: -96.268 flat angles P-C4'-P energy: -62.418 tors. eta vs tors. theta energy: -132.333 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1577.220193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.220193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.971715 (E_RNA) where: Base-Base interactions energy: -1114.194 where: short stacking energy: -464.329 Base-Backbone interact. energy: 4.203 local terms energy: -469.981177 where: bonds (distance) C4'-P energy: -84.203 bonds (distance) P-C4' energy: -84.647 flat angles C4'-P-C4' energy: -92.934 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -143.869 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1451.921072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.921072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.818453 (E_RNA) where: Base-Base interactions energy: -1014.453 where: short stacking energy: -431.328 Base-Backbone interact. energy: -1.470 local terms energy: -444.894832 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -74.847 flat angles C4'-P-C4' energy: -96.500 flat angles P-C4'-P energy: -69.264 tors. eta vs tors. theta energy: -121.804 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1416.494669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.494669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.525860 (E_RNA) where: Base-Base interactions energy: -996.659 where: short stacking energy: -421.362 Base-Backbone interact. energy: -0.276 local terms energy: -426.590651 where: bonds (distance) C4'-P energy: -81.942 bonds (distance) P-C4' energy: -75.145 flat angles C4'-P-C4' energy: -100.149 flat angles P-C4'-P energy: -58.526 tors. eta vs tors. theta energy: -110.829 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1323.377089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.377089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.486127 (E_RNA) where: Base-Base interactions energy: -936.343 where: short stacking energy: -380.491 Base-Backbone interact. energy: -2.113 local terms energy: -393.030676 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -81.756 flat angles C4'-P-C4' energy: -81.784 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -96.150 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1328.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.781716 (E_RNA) where: Base-Base interactions energy: -943.553 where: short stacking energy: -369.899 Base-Backbone interact. energy: 0.125 local terms energy: -395.354088 where: bonds (distance) C4'-P energy: -79.116 bonds (distance) P-C4' energy: -72.817 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -107.235 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1265.806911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.806911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.639331 (E_RNA) where: Base-Base interactions energy: -886.589 where: short stacking energy: -359.904 Base-Backbone interact. energy: -1.876 local terms energy: -391.174229 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -82.022 flat angles C4'-P-C4' energy: -80.780 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -100.340 Dist. restrs. and SS energy: 13.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1234.764477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.764477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.117675 (E_RNA) where: Base-Base interactions energy: -919.626 where: short stacking energy: -369.482 Base-Backbone interact. energy: 11.343 local terms energy: -341.835104 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -80.682 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -93.031 Dist. restrs. and SS energy: 15.353 (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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1191.979449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.979449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.835249 (E_RNA) where: Base-Base interactions energy: -855.585 where: short stacking energy: -351.168 Base-Backbone interact. energy: 6.083 local terms energy: -353.332999 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: 10.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1099.938309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.938309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.114607 (E_RNA) where: Base-Base interactions energy: -792.280 where: short stacking energy: -326.874 Base-Backbone interact. energy: -0.644 local terms energy: -331.190857 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -91.603 Dist. restrs. and SS energy: 24.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1607.859070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.859070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.109978 (E_RNA) where: Base-Base interactions energy: -1140.942 where: short stacking energy: -480.111 Base-Backbone interact. energy: 5.736 local terms energy: -473.903801 where: bonds (distance) C4'-P energy: -76.877 bonds (distance) P-C4' energy: -92.254 flat angles C4'-P-C4' energy: -99.927 flat angles P-C4'-P energy: -67.835 tors. eta vs tors. theta energy: -137.010 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1567.041953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.041953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.388350 (E_RNA) where: Base-Base interactions energy: -1081.045 where: short stacking energy: -461.333 Base-Backbone interact. energy: -1.018 local terms energy: -487.325762 where: bonds (distance) C4'-P energy: -84.035 bonds (distance) P-C4' energy: -83.768 flat angles C4'-P-C4' energy: -104.569 flat angles P-C4'-P energy: -71.626 tors. eta vs tors. theta energy: -143.328 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: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1419.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.179184 (E_RNA) where: Base-Base interactions energy: -1001.995 where: short stacking energy: -415.574 Base-Backbone interact. energy: 0.928 local terms energy: -424.111952 where: bonds (distance) C4'-P energy: -71.396 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -90.602 flat angles P-C4'-P energy: -60.729 tors. eta vs tors. theta energy: -125.430 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1409.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.564596 (E_RNA) where: Base-Base interactions energy: -984.461 where: short stacking energy: -412.116 Base-Backbone interact. energy: -0.220 local terms energy: -432.883297 where: bonds (distance) C4'-P energy: -82.294 bonds (distance) P-C4' energy: -78.294 flat angles C4'-P-C4' energy: -95.720 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: -120.283 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1364.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.582455 (E_RNA) where: Base-Base interactions energy: -966.912 where: short stacking energy: -398.723 Base-Backbone interact. energy: 7.879 local terms energy: -414.548585 where: bonds (distance) C4'-P energy: -76.265 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -92.023 flat angles P-C4'-P energy: -61.561 tors. eta vs tors. theta energy: -113.876 Dist. restrs. and SS energy: 9.147 (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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1310.201659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.201659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.725196 (E_RNA) where: Base-Base interactions energy: -932.576 where: short stacking energy: -382.102 Base-Backbone interact. energy: -0.326 local terms energy: -385.823005 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -85.630 flat angles P-C4'-P energy: -52.133 tors. eta vs tors. theta energy: -102.536 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1329.861465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.861465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.848837 (E_RNA) where: Base-Base interactions energy: -972.504 where: short stacking energy: -393.206 Base-Backbone interact. energy: -0.665 local terms energy: -362.679389 where: bonds (distance) C4'-P energy: -62.110 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -110.459 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1235.341384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.341384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.856672 (E_RNA) where: Base-Base interactions energy: -879.564 where: short stacking energy: -347.793 Base-Backbone interact. energy: -0.895 local terms energy: -364.397785 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -81.552 flat angles P-C4'-P energy: -61.515 tors. eta vs tors. theta energy: -97.421 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1191.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.497438 (E_RNA) where: Base-Base interactions energy: -875.915 where: short stacking energy: -357.785 Base-Backbone interact. energy: 2.083 local terms energy: -331.665396 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -75.634 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -94.808 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1106.878445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.878445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.885943 (E_RNA) where: Base-Base interactions energy: -791.493 where: short stacking energy: -323.016 Base-Backbone interact. energy: -0.364 local terms energy: -338.028602 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -93.870 Dist. restrs. and SS energy: 23.007 (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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1600.103847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.103847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.293957 (E_RNA) where: Base-Base interactions energy: -1123.968 where: short stacking energy: -467.052 Base-Backbone interact. energy: 0.998 local terms energy: -478.324138 where: bonds (distance) C4'-P energy: -86.831 bonds (distance) P-C4' energy: -80.200 flat angles C4'-P-C4' energy: -105.850 flat angles P-C4'-P energy: -67.299 tors. eta vs tors. theta energy: -138.144 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1557.654942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.654942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.857267 (E_RNA) where: Base-Base interactions energy: -1085.209 where: short stacking energy: -443.231 Base-Backbone interact. energy: 0.854 local terms energy: -476.502545 where: bonds (distance) C4'-P energy: -88.031 bonds (distance) P-C4' energy: -79.947 flat angles C4'-P-C4' energy: -101.397 flat angles P-C4'-P energy: -74.428 tors. eta vs tors. theta energy: -132.700 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1434.047809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.047809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.127695 (E_RNA) where: Base-Base interactions energy: -1023.504 where: short stacking energy: -421.573 Base-Backbone interact. energy: -2.050 local terms energy: -415.573221 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -82.357 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -115.057 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1411.057329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.783984 (E_RNA) where: Base-Base interactions energy: -1011.942 where: short stacking energy: -427.657 Base-Backbone interact. energy: 4.275 local terms energy: -417.116867 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -86.965 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -120.269 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1337.355299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.355299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.758502 (E_RNA) where: Base-Base interactions energy: -929.389 where: short stacking energy: -374.501 Base-Backbone interact. energy: -2.337 local terms energy: -415.031892 where: bonds (distance) C4'-P energy: -74.803 bonds (distance) P-C4' energy: -89.399 flat angles C4'-P-C4' energy: -85.408 flat angles P-C4'-P energy: -63.897 tors. eta vs tors. theta energy: -101.524 Dist. restrs. and SS energy: 9.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1285.800805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.800805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.501284 (E_RNA) where: Base-Base interactions energy: -909.924 where: short stacking energy: -369.407 Base-Backbone interact. energy: -1.827 local terms energy: -382.749856 where: bonds (distance) C4'-P energy: -73.781 bonds (distance) P-C4' energy: -75.395 flat angles C4'-P-C4' energy: -88.148 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -91.735 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1318.490213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.490213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.302901 (E_RNA) where: Base-Base interactions energy: -937.800 where: short stacking energy: -397.819 Base-Backbone interact. energy: -1.762 local terms energy: -389.740959 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -74.158 flat angles C4'-P-C4' energy: -78.641 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -113.563 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1244.487534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.487534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.130950 (E_RNA) where: Base-Base interactions energy: -893.709 where: short stacking energy: -359.859 Base-Backbone interact. energy: 4.185 local terms energy: -364.607619 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -71.766 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -103.926 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1210.373663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.373663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.955915 (E_RNA) where: Base-Base interactions energy: -883.558 where: short stacking energy: -360.739 Base-Backbone interact. energy: 15.035 local terms energy: -350.432636 where: bonds (distance) C4'-P energy: -68.058 bonds (distance) P-C4' energy: -73.166 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -56.041 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 8.582 (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: 68 Temperature: 1.350000 Total energy: -1099.895518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.895518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.131456 (E_RNA) where: Base-Base interactions energy: -807.200 where: short stacking energy: -324.645 Base-Backbone interact. energy: 0.256 local terms energy: -314.188020 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -84.381 Dist. restrs. and SS energy: 21.236 (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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1601.576019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.576019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.118278 (E_RNA) where: Base-Base interactions energy: -1113.582 where: short stacking energy: -473.206 Base-Backbone interact. energy: 1.753 local terms energy: -491.289152 where: bonds (distance) C4'-P energy: -87.603 bonds (distance) P-C4' energy: -90.242 flat angles C4'-P-C4' energy: -100.582 flat angles P-C4'-P energy: -67.440 tors. eta vs tors. theta energy: -145.423 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1546.030484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.030484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.821370 (E_RNA) where: Base-Base interactions energy: -1081.009 where: short stacking energy: -447.398 Base-Backbone interact. energy: -1.652 local terms energy: -466.160446 where: bonds (distance) C4'-P energy: -87.727 bonds (distance) P-C4' energy: -82.431 flat angles C4'-P-C4' energy: -96.529 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -137.445 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1460.061224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.061224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.478648 (E_RNA) where: Base-Base interactions energy: -1026.116 where: short stacking energy: -431.322 Base-Backbone interact. energy: -1.073 local terms energy: -438.288998 where: bonds (distance) C4'-P energy: -70.163 bonds (distance) P-C4' energy: -85.731 flat angles C4'-P-C4' energy: -96.914 flat angles P-C4'-P energy: -64.030 tors. eta vs tors. theta energy: -121.450 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1436.456777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.456777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.843338 (E_RNA) where: Base-Base interactions energy: -1013.056 where: short stacking energy: -425.321 Base-Backbone interact. energy: 6.219 local terms energy: -436.005896 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -88.255 flat angles C4'-P-C4' energy: -91.854 flat angles P-C4'-P energy: -66.882 tors. eta vs tors. theta energy: -121.886 Dist. restrs. and SS energy: 6.387 (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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1343.807154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.807154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.222717 (E_RNA) where: Base-Base interactions energy: -969.079 where: short stacking energy: -407.372 Base-Backbone interact. energy: 1.549 local terms energy: -386.693614 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -80.928 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -118.738 Dist. restrs. and SS energy: 10.416 (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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1340.055965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.055965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.572937 (E_RNA) where: Base-Base interactions energy: -979.633 where: short stacking energy: -393.030 Base-Backbone interact. energy: 5.404 local terms energy: -372.343377 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -71.570 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -108.292 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1262.794807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.794807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.329607 (E_RNA) where: Base-Base interactions energy: -905.775 where: short stacking energy: -391.590 Base-Backbone interact. energy: 0.505 local terms energy: -367.059543 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -77.572 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -100.070 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1224.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.460812 (E_RNA) where: Base-Base interactions energy: -881.216 where: short stacking energy: -362.832 Base-Backbone interact. energy: -0.287 local terms energy: -349.958070 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -75.025 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -103.254 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1221.638899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.638899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.849784 (E_RNA) where: Base-Base interactions energy: -892.859 where: short stacking energy: -361.055 Base-Backbone interact. energy: 0.565 local terms energy: -338.556058 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -90.531 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1109.916107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.916107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.692568 (E_RNA) where: Base-Base interactions energy: -784.982 where: short stacking energy: -306.667 Base-Backbone interact. energy: 1.957 local terms energy: -337.667215 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -70.598 flat angles P-C4'-P energy: -56.477 tors. eta vs tors. theta energy: -89.654 Dist. restrs. and SS energy: 10.776 (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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1594.802999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.802999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.764028 (E_RNA) where: Base-Base interactions energy: -1121.435 where: short stacking energy: -479.814 Base-Backbone interact. energy: -1.994 local terms energy: -473.335476 where: bonds (distance) C4'-P energy: -83.389 bonds (distance) P-C4' energy: -77.879 flat angles C4'-P-C4' energy: -100.157 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -147.043 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1524.007438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.007438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.048652 (E_RNA) where: Base-Base interactions energy: -1073.485 where: short stacking energy: -438.949 Base-Backbone interact. energy: 0.950 local terms energy: -455.513626 where: bonds (distance) C4'-P energy: -77.696 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -97.725 flat angles P-C4'-P energy: -69.144 tors. eta vs tors. theta energy: -137.354 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1449.995633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.995633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.448499 (E_RNA) where: Base-Base interactions energy: -1042.243 where: short stacking energy: -429.031 Base-Backbone interact. energy: -0.911 local terms energy: -417.294920 where: bonds (distance) C4'-P energy: -73.241 bonds (distance) P-C4' energy: -81.664 flat angles C4'-P-C4' energy: -90.611 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -120.397 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1410.986996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.986996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.448938 (E_RNA) where: Base-Base interactions energy: -999.684 where: short stacking energy: -426.898 Base-Backbone interact. energy: 0.776 local terms energy: -419.540921 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -76.612 flat angles C4'-P-C4' energy: -87.950 flat angles P-C4'-P energy: -72.597 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1333.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.435304 (E_RNA) where: Base-Base interactions energy: -925.030 where: short stacking energy: -388.712 Base-Backbone interact. energy: -0.991 local terms energy: -422.414580 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -72.519 flat angles C4'-P-C4' energy: -90.777 flat angles P-C4'-P energy: -77.207 tors. eta vs tors. theta energy: -107.986 Dist. restrs. and SS energy: 14.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1303.960737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.960737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.559168 (E_RNA) where: Base-Base interactions energy: -930.523 where: short stacking energy: -395.949 Base-Backbone interact. energy: 5.091 local terms energy: -392.126909 where: bonds (distance) C4'-P energy: -81.085 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -76.986 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -106.122 Dist. restrs. and SS energy: 13.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1264.150740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.150740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.390831 (E_RNA) where: Base-Base interactions energy: -896.986 where: short stacking energy: -373.328 Base-Backbone interact. energy: 0.233 local terms energy: -376.637628 where: bonds (distance) C4'-P energy: -76.811 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -82.424 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -106.991 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1234.162688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.162688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.135574 (E_RNA) where: Base-Base interactions energy: -896.676 where: short stacking energy: -342.184 Base-Backbone interact. energy: -1.344 local terms energy: -350.115713 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -81.093 flat angles C4'-P-C4' energy: -78.228 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -90.302 Dist. restrs. and SS energy: 13.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1238.780037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.780037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.461973 (E_RNA) where: Base-Base interactions energy: -906.880 where: short stacking energy: -374.128 Base-Backbone interact. energy: -2.485 local terms energy: -341.097516 where: bonds (distance) C4'-P energy: -57.122 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -91.797 Dist. restrs. and SS energy: 11.682 (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: 70 Temperature: 1.350000 Total energy: -1086.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.021942 (E_RNA) where: Base-Base interactions energy: -772.886 where: short stacking energy: -338.540 Base-Backbone interact. energy: 1.261 local terms energy: -340.396616 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -74.301 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 25.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1587.502334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.502334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.634208 (E_RNA) where: Base-Base interactions energy: -1128.096 where: short stacking energy: -469.523 Base-Backbone interact. energy: -1.528 local terms energy: -459.010194 where: bonds (distance) C4'-P energy: -87.325 bonds (distance) P-C4' energy: -71.863 flat angles C4'-P-C4' energy: -98.838 flat angles P-C4'-P energy: -62.753 tors. eta vs tors. theta energy: -138.231 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1540.125066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.125066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.285258 (E_RNA) where: Base-Base interactions energy: -1099.873 where: short stacking energy: -448.567 Base-Backbone interact. energy: -1.053 local terms energy: -443.358979 where: bonds (distance) C4'-P energy: -82.900 bonds (distance) P-C4' energy: -80.500 flat angles C4'-P-C4' energy: -85.026 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -131.576 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1449.223014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.223014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.220241 (E_RNA) where: Base-Base interactions energy: -1023.084 where: short stacking energy: -418.713 Base-Backbone interact. energy: 4.435 local terms energy: -436.571338 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -92.815 flat angles C4'-P-C4' energy: -86.591 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -124.303 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1413.777208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.777208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.903201 (E_RNA) where: Base-Base interactions energy: -1009.964 where: short stacking energy: -428.353 Base-Backbone interact. energy: -2.335 local terms energy: -409.603923 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -73.483 flat angles C4'-P-C4' energy: -84.164 flat angles P-C4'-P energy: -62.664 tors. eta vs tors. theta energy: -127.378 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1343.842716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.842716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.418592 (E_RNA) where: Base-Base interactions energy: -940.411 where: short stacking energy: -399.719 Base-Backbone interact. energy: -1.302 local terms energy: -408.704850 where: bonds (distance) C4'-P energy: -76.082 bonds (distance) P-C4' energy: -85.448 flat angles C4'-P-C4' energy: -85.368 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -109.171 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1313.118475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.118475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.763625 (E_RNA) where: Base-Base interactions energy: -921.912 where: short stacking energy: -377.954 Base-Backbone interact. energy: 0.045 local terms energy: -401.896369 where: bonds (distance) C4'-P energy: -81.377 bonds (distance) P-C4' energy: -83.953 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -103.153 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1257.087208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.087208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.210650 (E_RNA) where: Base-Base interactions energy: -902.559 where: short stacking energy: -365.611 Base-Backbone interact. energy: -2.631 local terms energy: -360.020603 where: bonds (distance) C4'-P energy: -75.110 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -94.884 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1239.181110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.181110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.772219 (E_RNA) where: Base-Base interactions energy: -898.013 where: short stacking energy: -354.717 Base-Backbone interact. energy: 1.533 local terms energy: -353.292441 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -66.386 flat angles C4'-P-C4' energy: -80.194 flat angles P-C4'-P energy: -51.208 tors. eta vs tors. theta energy: -97.821 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1200.877632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.877632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.415645 (E_RNA) where: Base-Base interactions energy: -883.935 where: short stacking energy: -352.635 Base-Backbone interact. energy: 0.692 local terms energy: -328.172227 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -81.276 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -82.679 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1094.324603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.324603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.437611 (E_RNA) where: Base-Base interactions energy: -766.323 where: short stacking energy: -314.031 Base-Backbone interact. energy: -1.764 local terms energy: -341.350476 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -75.466 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -86.650 Dist. restrs. and SS energy: 15.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1606.646956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.646956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.570572 (E_RNA) where: Base-Base interactions energy: -1121.414 where: short stacking energy: -470.517 Base-Backbone interact. energy: -0.203 local terms energy: -485.953624 where: bonds (distance) C4'-P energy: -82.841 bonds (distance) P-C4' energy: -95.488 flat angles C4'-P-C4' energy: -100.733 flat angles P-C4'-P energy: -75.000 tors. eta vs tors. theta energy: -131.892 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1547.849312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.849312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.830728 (E_RNA) where: Base-Base interactions energy: -1085.486 where: short stacking energy: -443.623 Base-Backbone interact. energy: -1.147 local terms energy: -464.197126 where: bonds (distance) C4'-P energy: -88.471 bonds (distance) P-C4' energy: -83.193 flat angles C4'-P-C4' energy: -96.472 flat angles P-C4'-P energy: -59.752 tors. eta vs tors. theta energy: -136.310 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1472.437110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.437110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.933786 (E_RNA) where: Base-Base interactions energy: -1042.147 where: short stacking energy: -458.325 Base-Backbone interact. energy: 3.434 local terms energy: -443.220039 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -75.416 flat angles C4'-P-C4' energy: -92.211 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -125.722 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1398.657040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.657040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.398852 (E_RNA) where: Base-Base interactions energy: -995.340 where: short stacking energy: -415.287 Base-Backbone interact. energy: -1.014 local terms energy: -414.045080 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -81.098 flat angles C4'-P-C4' energy: -92.222 flat angles P-C4'-P energy: -63.417 tors. eta vs tors. theta energy: -116.062 Dist. restrs. and SS energy: 11.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1356.813301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.813301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.847298 (E_RNA) where: Base-Base interactions energy: -971.202 where: short stacking energy: -392.443 Base-Backbone interact. energy: -3.036 local terms energy: -387.608878 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -107.556 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1279.943245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.943245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.804424 (E_RNA) where: Base-Base interactions energy: -906.077 where: short stacking energy: -385.353 Base-Backbone interact. energy: 5.882 local terms energy: -387.610129 where: bonds (distance) C4'-P energy: -66.870 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -113.809 Dist. restrs. and SS energy: 7.861 (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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1232.736620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.736620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.303073 (E_RNA) where: Base-Base interactions energy: -900.125 where: short stacking energy: -352.459 Base-Backbone interact. energy: -0.704 local terms energy: -345.474788 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -86.755 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1225.665183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.665183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.533867 (E_RNA) where: Base-Base interactions energy: -864.269 where: short stacking energy: -359.534 Base-Backbone interact. energy: -1.375 local terms energy: -373.890054 where: bonds (distance) C4'-P energy: -72.778 bonds (distance) P-C4' energy: -73.305 flat angles C4'-P-C4' energy: -85.283 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -96.200 Dist. restrs. and SS energy: 13.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1179.768768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.768768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.398415 (E_RNA) where: Base-Base interactions energy: -881.042 where: short stacking energy: -336.772 Base-Backbone interact. energy: 2.326 local terms energy: -311.682093 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -88.898 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1055.303636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.303636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.299894 (E_RNA) where: Base-Base interactions energy: -752.089 where: short stacking energy: -297.673 Base-Backbone interact. energy: -2.950 local terms energy: -319.260339 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -77.327 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -78.411 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1612.408756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.408756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.472130 (E_RNA) where: Base-Base interactions energy: -1134.976 where: short stacking energy: -478.580 Base-Backbone interact. energy: -0.406 local terms energy: -478.090178 where: bonds (distance) C4'-P energy: -85.101 bonds (distance) P-C4' energy: -99.219 flat angles C4'-P-C4' energy: -96.169 flat angles P-C4'-P energy: -64.740 tors. eta vs tors. theta energy: -132.861 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1538.311726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.311726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.965619 (E_RNA) where: Base-Base interactions energy: -1086.720 where: short stacking energy: -444.034 Base-Backbone interact. energy: -0.931 local terms energy: -456.314858 where: bonds (distance) C4'-P energy: -88.650 bonds (distance) P-C4' energy: -84.798 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -62.098 tors. eta vs tors. theta energy: -134.973 Dist. restrs. and SS energy: 5.654 (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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1477.426429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.426429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.787642 (E_RNA) where: Base-Base interactions energy: -1022.807 where: short stacking energy: -424.485 Base-Backbone interact. energy: 0.892 local terms energy: -465.871809 where: bonds (distance) C4'-P energy: -86.538 bonds (distance) P-C4' energy: -91.323 flat angles C4'-P-C4' energy: -97.324 flat angles P-C4'-P energy: -78.105 tors. eta vs tors. theta energy: -112.582 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1436.003352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.003352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.983674 (E_RNA) where: Base-Base interactions energy: -1014.748 where: short stacking energy: -429.440 Base-Backbone interact. energy: -3.198 local terms energy: -427.037344 where: bonds (distance) C4'-P energy: -72.194 bonds (distance) P-C4' energy: -81.276 flat angles C4'-P-C4' energy: -84.289 flat angles P-C4'-P energy: -67.531 tors. eta vs tors. theta energy: -121.747 Dist. restrs. and SS energy: 8.980 (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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1399.662997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.662997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.388326 (E_RNA) where: Base-Base interactions energy: -999.543 where: short stacking energy: -409.241 Base-Backbone interact. energy: -4.385 local terms energy: -406.460116 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -87.511 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -121.793 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1301.527225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.527225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.668306 (E_RNA) where: Base-Base interactions energy: -942.691 where: short stacking energy: -386.913 Base-Backbone interact. energy: 0.742 local terms energy: -369.719308 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -80.302 flat angles C4'-P-C4' energy: -79.532 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -95.949 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1248.617709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.617709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.720477 (E_RNA) where: Base-Base interactions energy: -879.007 where: short stacking energy: -360.192 Base-Backbone interact. energy: 0.869 local terms energy: -385.582427 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -68.726 flat angles C4'-P-C4' energy: -90.959 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -102.860 Dist. restrs. and SS energy: 15.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1215.782947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.782947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.385357 (E_RNA) where: Base-Base interactions energy: -857.417 where: short stacking energy: -348.570 Base-Backbone interact. energy: -1.006 local terms energy: -371.962236 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -99.753 Dist. restrs. and SS energy: 14.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1200.482557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.482557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.093494 (E_RNA) where: Base-Base interactions energy: -868.857 where: short stacking energy: -329.770 Base-Backbone interact. energy: -0.888 local terms energy: -339.348329 where: bonds (distance) C4'-P energy: -60.305 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -76.733 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1136.889122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.889122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.081259 (E_RNA) where: Base-Base interactions energy: -809.319 where: short stacking energy: -324.814 Base-Backbone interact. energy: -1.355 local terms energy: -341.407141 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -79.045 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: 15.192 (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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1617.810849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.810849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.774807 (E_RNA) where: Base-Base interactions energy: -1124.388 where: short stacking energy: -481.247 Base-Backbone interact. energy: 0.554 local terms energy: -494.940314 where: bonds (distance) C4'-P energy: -84.268 bonds (distance) P-C4' energy: -90.292 flat angles C4'-P-C4' energy: -100.112 flat angles P-C4'-P energy: -74.196 tors. eta vs tors. theta energy: -146.072 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1537.401204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.401204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.711156 (E_RNA) where: Base-Base interactions energy: -1075.060 where: short stacking energy: -443.148 Base-Backbone interact. energy: -0.579 local terms energy: -468.072200 where: bonds (distance) C4'-P energy: -91.770 bonds (distance) P-C4' energy: -88.577 flat angles C4'-P-C4' energy: -90.726 flat angles P-C4'-P energy: -62.463 tors. eta vs tors. theta energy: -134.536 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1476.192901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.192901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.290678 (E_RNA) where: Base-Base interactions energy: -1033.879 where: short stacking energy: -416.436 Base-Backbone interact. energy: 8.621 local terms energy: -456.032543 where: bonds (distance) C4'-P energy: -83.486 bonds (distance) P-C4' energy: -84.324 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -77.857 tors. eta vs tors. theta energy: -122.140 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1433.935387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.935387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.351805 (E_RNA) where: Base-Base interactions energy: -1030.249 where: short stacking energy: -439.404 Base-Backbone interact. energy: 2.106 local terms energy: -411.208158 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -132.125 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1339.592559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.592559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.200784 (E_RNA) where: Base-Base interactions energy: -959.641 where: short stacking energy: -386.417 Base-Backbone interact. energy: 1.364 local terms energy: -398.924684 where: bonds (distance) C4'-P energy: -81.109 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -87.522 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 17.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1356.843638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.843638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.261932 (E_RNA) where: Base-Base interactions energy: -940.410 where: short stacking energy: -395.793 Base-Backbone interact. energy: -1.306 local terms energy: -427.546107 where: bonds (distance) C4'-P energy: -74.003 bonds (distance) P-C4' energy: -87.640 flat angles C4'-P-C4' energy: -87.530 flat angles P-C4'-P energy: -58.452 tors. eta vs tors. theta energy: -119.921 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1231.141735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.141735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.073156 (E_RNA) where: Base-Base interactions energy: -861.806 where: short stacking energy: -371.448 Base-Backbone interact. energy: -2.439 local terms energy: -376.828387 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -83.908 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1237.083807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.083807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.410153 (E_RNA) where: Base-Base interactions energy: -875.033 where: short stacking energy: -354.820 Base-Backbone interact. energy: -1.586 local terms energy: -370.791481 where: bonds (distance) C4'-P energy: -74.930 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -100.642 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1204.536794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.536794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.986517 (E_RNA) where: Base-Base interactions energy: -883.716 where: short stacking energy: -367.523 Base-Backbone interact. energy: 4.649 local terms energy: -332.919498 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -62.427 flat angles C4'-P-C4' energy: -70.978 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -92.550 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1108.435769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.435769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.505233 (E_RNA) where: Base-Base interactions energy: -763.096 where: short stacking energy: -330.635 Base-Backbone interact. energy: -1.063 local terms energy: -372.345900 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -68.963 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -96.163 Dist. restrs. and SS energy: 28.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1599.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.998187 (E_RNA) where: Base-Base interactions energy: -1107.826 where: short stacking energy: -459.870 Base-Backbone interact. energy: 0.532 local terms energy: -493.704466 where: bonds (distance) C4'-P energy: -94.927 bonds (distance) P-C4' energy: -91.371 flat angles C4'-P-C4' energy: -97.069 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -138.960 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1524.324049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.324049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.138252 (E_RNA) where: Base-Base interactions energy: -1079.100 where: short stacking energy: -462.548 Base-Backbone interact. energy: -0.838 local terms energy: -447.199482 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -85.927 flat angles C4'-P-C4' energy: -94.222 flat angles P-C4'-P energy: -65.865 tors. eta vs tors. theta energy: -130.325 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: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1471.443558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.443558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.470371 (E_RNA) where: Base-Base interactions energy: -1028.499 where: short stacking energy: -430.363 Base-Backbone interact. energy: -2.799 local terms energy: -444.172443 where: bonds (distance) C4'-P energy: -84.607 bonds (distance) P-C4' energy: -79.828 flat angles C4'-P-C4' energy: -91.120 flat angles P-C4'-P energy: -61.396 tors. eta vs tors. theta energy: -127.221 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1415.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.117238 (E_RNA) where: Base-Base interactions energy: -1000.927 where: short stacking energy: -417.600 Base-Backbone interact. energy: -1.712 local terms energy: -419.478816 where: bonds (distance) C4'-P energy: -80.546 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -87.628 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -119.765 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1359.918839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.918839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.788674 (E_RNA) where: Base-Base interactions energy: -964.251 where: short stacking energy: -422.873 Base-Backbone interact. energy: 9.306 local terms energy: -417.843082 where: bonds (distance) C4'-P energy: -82.258 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -78.849 flat angles P-C4'-P energy: -65.872 tors. eta vs tors. theta energy: -113.462 Dist. restrs. and SS energy: 12.870 (S_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: 75 Temperature: 1.150000 Total energy: -1351.853892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.853892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.875383 (E_RNA) where: Base-Base interactions energy: -928.874 where: short stacking energy: -373.073 Base-Backbone interact. energy: -1.226 local terms energy: -432.774641 where: bonds (distance) C4'-P energy: -88.190 bonds (distance) P-C4' energy: -87.312 flat angles C4'-P-C4' energy: -89.531 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -118.112 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1278.385906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.385906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.305855 (E_RNA) where: Base-Base interactions energy: -910.034 where: short stacking energy: -382.548 Base-Backbone interact. energy: -0.756 local terms energy: -382.515563 where: bonds (distance) C4'-P energy: -77.897 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -79.526 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: 14.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1243.691408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.691408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.139186 (E_RNA) where: Base-Base interactions energy: -877.435 where: short stacking energy: -358.852 Base-Backbone interact. energy: -2.268 local terms energy: -376.436166 where: bonds (distance) C4'-P energy: -72.071 bonds (distance) P-C4' energy: -73.638 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -102.165 Dist. restrs. and SS energy: 12.448 (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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1164.421826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.421826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.477538 (E_RNA) where: Base-Base interactions energy: -837.725 where: short stacking energy: -337.100 Base-Backbone interact. energy: -1.566 local terms energy: -341.186623 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -92.569 Dist. restrs. and SS energy: 16.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1140.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.289794 (E_RNA) where: Base-Base interactions energy: -814.097 where: short stacking energy: -330.898 Base-Backbone interact. energy: -0.315 local terms energy: -344.878235 where: bonds (distance) C4'-P energy: -71.733 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -67.022 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: 18.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1614.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.057952 (E_RNA) where: Base-Base interactions energy: -1129.879 where: short stacking energy: -468.972 Base-Backbone interact. energy: -3.388 local terms energy: -481.791398 where: bonds (distance) C4'-P energy: -91.918 bonds (distance) P-C4' energy: -86.413 flat angles C4'-P-C4' energy: -94.767 flat angles P-C4'-P energy: -68.248 tors. eta vs tors. theta energy: -140.445 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1520.733510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.733510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.061197 (E_RNA) where: Base-Base interactions energy: -1076.804 where: short stacking energy: -445.734 Base-Backbone interact. energy: -0.903 local terms energy: -446.354307 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -88.613 flat angles C4'-P-C4' energy: -92.911 flat angles P-C4'-P energy: -61.306 tors. eta vs tors. theta energy: -128.993 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1445.941474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.941474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.142988 (E_RNA) where: Base-Base interactions energy: -1010.430 where: short stacking energy: -424.308 Base-Backbone interact. energy: 0.176 local terms energy: -443.888576 where: bonds (distance) C4'-P energy: -84.887 bonds (distance) P-C4' energy: -92.907 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -116.345 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1432.781483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.781483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.207023 (E_RNA) where: Base-Base interactions energy: -993.109 where: short stacking energy: -417.453 Base-Backbone interact. energy: -0.678 local terms energy: -443.419939 where: bonds (distance) C4'-P energy: -78.089 bonds (distance) P-C4' energy: -87.183 flat angles C4'-P-C4' energy: -88.628 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -128.484 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1319.143842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.143842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.697490 (E_RNA) where: Base-Base interactions energy: -951.148 where: short stacking energy: -396.053 Base-Backbone interact. energy: -4.314 local terms energy: -380.235663 where: bonds (distance) C4'-P energy: -65.256 bonds (distance) P-C4' energy: -80.461 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -58.345 tors. eta vs tors. theta energy: -107.947 Dist. restrs. and SS energy: 16.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1306.960644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.960644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.206532 (E_RNA) where: Base-Base interactions energy: -939.945 where: short stacking energy: -380.464 Base-Backbone interact. energy: -2.489 local terms energy: -376.772183 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -80.848 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -104.376 Dist. restrs. and SS energy: 12.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1260.743703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.743703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.772068 (E_RNA) where: Base-Base interactions energy: -888.161 where: short stacking energy: -361.733 Base-Backbone interact. energy: 1.238 local terms energy: -386.849056 where: bonds (distance) C4'-P energy: -74.125 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -61.376 tors. eta vs tors. theta energy: -105.736 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1234.496794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.496794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.068474 (E_RNA) where: Base-Base interactions energy: -883.300 where: short stacking energy: -345.646 Base-Backbone interact. energy: -2.312 local terms energy: -359.456728 where: bonds (distance) C4'-P energy: -69.483 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -76.714 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -88.776 Dist. restrs. and SS energy: 10.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1137.691920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.691920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.887026 (E_RNA) where: Base-Base interactions energy: -815.878 where: short stacking energy: -336.630 Base-Backbone interact. energy: 0.898 local terms energy: -336.906670 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: 14.195 (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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1127.465814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.465814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.251071 (E_RNA) where: Base-Base interactions energy: -807.274 where: short stacking energy: -327.368 Base-Backbone interact. energy: -0.914 local terms energy: -334.063368 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -68.261 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -101.676 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1597.633057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.633057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.781886 (E_RNA) where: Base-Base interactions energy: -1120.391 where: short stacking energy: -480.779 Base-Backbone interact. energy: -0.112 local terms energy: -478.279289 where: bonds (distance) C4'-P energy: -79.654 bonds (distance) P-C4' energy: -92.862 flat angles C4'-P-C4' energy: -104.474 flat angles P-C4'-P energy: -58.692 tors. eta vs tors. theta energy: -142.598 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: 77 Temperature: 0.950000 Total energy: -1545.043543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.043543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.890209 (E_RNA) where: Base-Base interactions energy: -1078.828 where: short stacking energy: -465.517 Base-Backbone interact. energy: -0.618 local terms energy: -468.443914 where: bonds (distance) C4'-P energy: -83.402 bonds (distance) P-C4' energy: -86.069 flat angles C4'-P-C4' energy: -93.052 flat angles P-C4'-P energy: -67.170 tors. eta vs tors. theta energy: -138.753 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1485.034381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.034381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.685882 (E_RNA) where: Base-Base interactions energy: -1060.646 where: short stacking energy: -427.768 Base-Backbone interact. energy: 2.463 local terms energy: -434.502914 where: bonds (distance) C4'-P energy: -72.647 bonds (distance) P-C4' energy: -85.070 flat angles C4'-P-C4' energy: -94.783 flat angles P-C4'-P energy: -65.737 tors. eta vs tors. theta energy: -116.266 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1395.267490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.267490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.969928 (E_RNA) where: Base-Base interactions energy: -970.355 where: short stacking energy: -396.762 Base-Backbone interact. energy: -1.150 local terms energy: -435.464623 where: bonds (distance) C4'-P energy: -84.149 bonds (distance) P-C4' energy: -77.725 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -111.367 Dist. restrs. and SS energy: 11.702 (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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1333.905738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.905738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.380839 (E_RNA) where: Base-Base interactions energy: -932.198 where: short stacking energy: -395.766 Base-Backbone interact. energy: -1.910 local terms energy: -414.273063 where: bonds (distance) C4'-P energy: -79.262 bonds (distance) P-C4' energy: -79.235 flat angles C4'-P-C4' energy: -84.733 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -109.803 Dist. restrs. and SS energy: 14.475 (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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1313.408356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.502993 (E_RNA) where: Base-Base interactions energy: -926.088 where: short stacking energy: -370.404 Base-Backbone interact. energy: -1.042 local terms energy: -396.373746 where: bonds (distance) C4'-P energy: -76.219 bonds (distance) P-C4' energy: -79.084 flat angles C4'-P-C4' energy: -89.564 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -101.905 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1299.587653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.587653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.748141 (E_RNA) where: Base-Base interactions energy: -927.452 where: short stacking energy: -374.490 Base-Backbone interact. energy: 5.454 local terms energy: -387.750119 where: bonds (distance) C4'-P energy: -79.817 bonds (distance) P-C4' energy: -66.244 flat angles C4'-P-C4' energy: -77.024 flat angles P-C4'-P energy: -62.445 tors. eta vs tors. theta energy: -102.220 Dist. restrs. and SS energy: 10.160 (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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1231.160553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.160553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.536170 (E_RNA) where: Base-Base interactions energy: -890.205 where: short stacking energy: -358.812 Base-Backbone interact. energy: 1.958 local terms energy: -357.289361 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -84.040 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -95.499 Dist. restrs. and SS energy: 14.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1153.649648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.649648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.010628 (E_RNA) where: Base-Base interactions energy: -824.936 where: short stacking energy: -321.049 Base-Backbone interact. energy: -2.248 local terms energy: -343.827301 where: bonds (distance) C4'-P energy: -71.801 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -78.018 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1107.219451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.219451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.789729 (E_RNA) where: Base-Base interactions energy: -801.739 where: short stacking energy: -308.531 Base-Backbone interact. energy: -0.872 local terms energy: -319.178479 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -76.415 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: 14.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1598.316137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.316137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.428256 (E_RNA) where: Base-Base interactions energy: -1127.397 where: short stacking energy: -478.448 Base-Backbone interact. energy: 1.064 local terms energy: -473.095162 where: bonds (distance) C4'-P energy: -76.280 bonds (distance) P-C4' energy: -84.727 flat angles C4'-P-C4' energy: -103.132 flat angles P-C4'-P energy: -67.141 tors. eta vs tors. theta energy: -141.816 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1548.402260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.402260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.699671 (E_RNA) where: Base-Base interactions energy: -1093.517 where: short stacking energy: -467.478 Base-Backbone interact. energy: -0.178 local terms energy: -458.003926 where: bonds (distance) C4'-P energy: -83.485 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -99.341 flat angles P-C4'-P energy: -61.322 tors. eta vs tors. theta energy: -142.451 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: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1478.173705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.173705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.612569 (E_RNA) where: Base-Base interactions energy: -1055.786 where: short stacking energy: -433.044 Base-Backbone interact. energy: 7.759 local terms energy: -438.585841 where: bonds (distance) C4'-P energy: -79.248 bonds (distance) P-C4' energy: -74.102 flat angles C4'-P-C4' energy: -98.026 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -118.383 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1444.527302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.527302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.782644 (E_RNA) where: Base-Base interactions energy: -1020.021 where: short stacking energy: -430.282 Base-Backbone interact. energy: -1.249 local terms energy: -429.512627 where: bonds (distance) C4'-P energy: -85.900 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -82.908 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -124.439 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1334.625687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.625687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.649104 (E_RNA) where: Base-Base interactions energy: -949.707 where: short stacking energy: -408.080 Base-Backbone interact. energy: 0.574 local terms energy: -399.515761 where: bonds (distance) C4'-P energy: -65.143 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -94.875 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -108.340 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1341.460059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.460059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.637271 (E_RNA) where: Base-Base interactions energy: -945.963 where: short stacking energy: -343.432 Base-Backbone interact. energy: 4.497 local terms energy: -402.171239 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -78.444 flat angles C4'-P-C4' energy: -89.911 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -104.675 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1244.746230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.746230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.999897 (E_RNA) where: Base-Base interactions energy: -910.427 where: short stacking energy: -352.870 Base-Backbone interact. energy: 6.128 local terms energy: -348.700545 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -79.367 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -97.885 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1254.040006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.040006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.327234 (E_RNA) where: Base-Base interactions energy: -880.790 where: short stacking energy: -377.062 Base-Backbone interact. energy: 0.955 local terms energy: -388.492483 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -91.258 flat angles P-C4'-P energy: -62.611 tors. eta vs tors. theta energy: -93.518 Dist. restrs. and SS energy: 14.287 (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: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1163.137864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.137864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.141513 (E_RNA) where: Base-Base interactions energy: -814.375 where: short stacking energy: -320.928 Base-Backbone interact. energy: 1.409 local terms energy: -363.174881 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -57.694 tors. eta vs tors. theta energy: -86.544 Dist. restrs. and SS energy: 13.004 (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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1080.529051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.529051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.659996 (E_RNA) where: Base-Base interactions energy: -803.159 where: short stacking energy: -315.549 Base-Backbone interact. energy: -2.101 local terms energy: -304.399162 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -86.494 Dist. restrs. and SS energy: 29.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1610.578247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.578247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.100167 (E_RNA) where: Base-Base interactions energy: -1121.903 where: short stacking energy: -462.891 Base-Backbone interact. energy: -1.951 local terms energy: -488.246494 where: bonds (distance) C4'-P energy: -89.485 bonds (distance) P-C4' energy: -79.957 flat angles C4'-P-C4' energy: -100.422 flat angles P-C4'-P energy: -72.349 tors. eta vs tors. theta energy: -146.035 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1539.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.682788 (E_RNA) where: Base-Base interactions energy: -1083.629 where: short stacking energy: -477.820 Base-Backbone interact. energy: -2.155 local terms energy: -457.898104 where: bonds (distance) C4'-P energy: -71.270 bonds (distance) P-C4' energy: -90.117 flat angles C4'-P-C4' energy: -91.526 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -142.121 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: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1460.245118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.245118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.725345 (E_RNA) where: Base-Base interactions energy: -1028.582 where: short stacking energy: -390.000 Base-Backbone interact. energy: -3.359 local terms energy: -434.783858 where: bonds (distance) C4'-P energy: -77.237 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -97.008 flat angles P-C4'-P energy: -66.048 tors. eta vs tors. theta energy: -113.270 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1424.464877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.464877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.360935 (E_RNA) where: Base-Base interactions energy: -993.487 where: short stacking energy: -408.664 Base-Backbone interact. energy: -0.508 local terms energy: -436.366008 where: bonds (distance) C4'-P energy: -86.923 bonds (distance) P-C4' energy: -79.355 flat angles C4'-P-C4' energy: -90.627 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -116.231 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1331.820096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.820096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.151101 (E_RNA) where: Base-Base interactions energy: -943.519 where: short stacking energy: -400.394 Base-Backbone interact. energy: 2.116 local terms energy: -400.748246 where: bonds (distance) C4'-P energy: -68.422 bonds (distance) P-C4' energy: -78.229 flat angles C4'-P-C4' energy: -87.731 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -111.088 Dist. restrs. and SS energy: 10.331 (S_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: 79 Temperature: 1.150000 Total energy: -1351.807764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.807764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.444390 (E_RNA) where: Base-Base interactions energy: -968.215 where: short stacking energy: -385.224 Base-Backbone interact. energy: -1.346 local terms energy: -390.884234 where: bonds (distance) C4'-P energy: -73.718 bonds (distance) P-C4' energy: -80.553 flat angles C4'-P-C4' energy: -82.939 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -114.122 Dist. restrs. and SS energy: 8.637 (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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1287.895062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.895062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.265762 (E_RNA) where: Base-Base interactions energy: -917.807 where: short stacking energy: -381.985 Base-Backbone interact. energy: -1.302 local terms energy: -380.157310 where: bonds (distance) C4'-P energy: -83.192 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -89.044 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -102.759 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1179.953728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.953728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.992808 (E_RNA) where: Base-Base interactions energy: -808.171 where: short stacking energy: -310.208 Base-Backbone interact. energy: -3.537 local terms energy: -382.284048 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -85.114 flat angles C4'-P-C4' energy: -74.684 flat angles P-C4'-P energy: -61.057 tors. eta vs tors. theta energy: -93.761 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1215.841079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.841079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.058396 (E_RNA) where: Base-Base interactions energy: -888.443 where: short stacking energy: -342.749 Base-Backbone interact. energy: 3.683 local terms energy: -337.299263 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -69.522 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -101.155 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1062.320786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.320786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.044134 (E_RNA) where: Base-Base interactions energy: -751.364 where: short stacking energy: -314.387 Base-Backbone interact. energy: -1.402 local terms energy: -330.277930 where: bonds (distance) C4'-P energy: -68.856 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -85.313 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 20.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1611.683889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.683889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.854506 (E_RNA) where: Base-Base interactions energy: -1145.946 where: short stacking energy: -472.224 Base-Backbone interact. energy: -0.989 local terms energy: -466.919594 where: bonds (distance) C4'-P energy: -86.161 bonds (distance) P-C4' energy: -80.670 flat angles C4'-P-C4' energy: -99.719 flat angles P-C4'-P energy: -63.395 tors. eta vs tors. theta energy: -136.976 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1536.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.606674 (E_RNA) where: Base-Base interactions energy: -1087.127 where: short stacking energy: -440.194 Base-Backbone interact. energy: -1.267 local terms energy: -450.212547 where: bonds (distance) C4'-P energy: -80.826 bonds (distance) P-C4' energy: -72.960 flat angles C4'-P-C4' energy: -98.448 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -128.791 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. 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: -1468.811909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.811909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.986991 (E_RNA) where: Base-Base interactions energy: -1038.058 where: short stacking energy: -435.287 Base-Backbone interact. energy: 4.128 local terms energy: -440.057654 where: bonds (distance) C4'-P energy: -80.558 bonds (distance) P-C4' energy: -75.363 flat angles C4'-P-C4' energy: -91.738 flat angles P-C4'-P energy: -65.577 tors. eta vs tors. theta energy: -126.822 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1429.911526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.911526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.672143 (E_RNA) where: Base-Base interactions energy: -1029.967 where: short stacking energy: -412.382 Base-Backbone interact. energy: 2.250 local terms energy: -409.955859 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -120.794 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1374.329069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.329069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.150323 (E_RNA) where: Base-Base interactions energy: -980.331 where: short stacking energy: -378.546 Base-Backbone interact. energy: 1.147 local terms energy: -399.965825 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -74.183 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -58.865 tors. eta vs tors. theta energy: -114.482 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1315.755678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.755678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.344509 (E_RNA) where: Base-Base interactions energy: -950.120 where: short stacking energy: -406.228 Base-Backbone interact. energy: 1.217 local terms energy: -379.441362 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -104.761 Dist. restrs. and SS energy: 12.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1291.728226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.728226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.728894 (E_RNA) where: Base-Base interactions energy: -946.620 where: short stacking energy: -386.170 Base-Backbone interact. energy: 0.553 local terms energy: -356.661686 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -73.195 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -95.302 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1165.752694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.752694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.324782 (E_RNA) where: Base-Base interactions energy: -839.284 where: short stacking energy: -352.813 Base-Backbone interact. energy: 1.416 local terms energy: -345.456829 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -78.822 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -101.599 Dist. restrs. and SS energy: 17.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1179.165015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.165015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.188911 (E_RNA) where: Base-Base interactions energy: -835.504 where: short stacking energy: -345.039 Base-Backbone interact. energy: 1.977 local terms energy: -358.662139 where: bonds (distance) C4'-P energy: -72.150 bonds (distance) P-C4' energy: -75.078 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -94.420 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1087.377049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.377049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.431637 (E_RNA) where: Base-Base interactions energy: -790.741 where: short stacking energy: -316.211 Base-Backbone interact. energy: -1.325 local terms energy: -311.365499 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -87.691 Dist. restrs. and SS energy: 16.055 (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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1595.309054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.309054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.717807 (E_RNA) where: Base-Base interactions energy: -1134.634 where: short stacking energy: -472.220 Base-Backbone interact. energy: -1.693 local terms energy: -460.390231 where: bonds (distance) C4'-P energy: -77.700 bonds (distance) P-C4' energy: -91.107 flat angles C4'-P-C4' energy: -93.500 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -137.279 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1541.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.797917 (E_RNA) where: Base-Base interactions energy: -1091.960 where: short stacking energy: -453.167 Base-Backbone interact. energy: -2.942 local terms energy: -447.895376 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -68.407 tors. eta vs tors. theta energy: -130.270 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1462.269448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.269448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.960807 (E_RNA) where: Base-Base interactions energy: -1036.298 where: short stacking energy: -422.803 Base-Backbone interact. energy: -1.912 local terms energy: -433.750540 where: bonds (distance) C4'-P energy: -68.646 bonds (distance) P-C4' energy: -87.779 flat angles C4'-P-C4' energy: -85.007 flat angles P-C4'-P energy: -68.683 tors. eta vs tors. theta energy: -123.636 Dist. restrs. and SS energy: 9.691 (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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1422.031784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.031784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.505204 (E_RNA) where: Base-Base interactions energy: -1034.368 where: short stacking energy: -410.333 Base-Backbone interact. energy: 11.142 local terms energy: -408.279950 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -114.347 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1371.118801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.118801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.684635 (E_RNA) where: Base-Base interactions energy: -959.230 where: short stacking energy: -377.168 Base-Backbone interact. energy: 6.268 local terms energy: -420.722982 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -86.366 flat angles C4'-P-C4' energy: -97.898 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -113.288 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1323.486734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.486734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.126349 (E_RNA) where: Base-Base interactions energy: -950.857 where: short stacking energy: -394.559 Base-Backbone interact. energy: -0.346 local terms energy: -384.922657 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -95.978 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -104.819 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1263.494836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.494836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.565347 (E_RNA) where: Base-Base interactions energy: -913.484 where: short stacking energy: -373.448 Base-Backbone interact. energy: 3.153 local terms energy: -363.234334 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -68.432 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -56.174 tors. eta vs tors. theta energy: -104.442 Dist. restrs. and SS energy: 10.071 (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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1235.510099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.510099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.045776 (E_RNA) where: Base-Base interactions energy: -898.828 where: short stacking energy: -350.942 Base-Backbone interact. energy: 0.497 local terms energy: -350.714331 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -75.935 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -106.539 Dist. restrs. and SS energy: 13.536 (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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1145.271923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.271923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.543415 (E_RNA) where: Base-Base interactions energy: -805.435 where: short stacking energy: -314.959 Base-Backbone interact. energy: 0.548 local terms energy: -354.656546 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -73.826 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -88.604 Dist. restrs. and SS energy: 14.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1103.236939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.236939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.636134 (E_RNA) where: Base-Base interactions energy: -770.247 where: short stacking energy: -321.727 Base-Backbone interact. energy: -0.596 local terms energy: -354.792606 where: bonds (distance) C4'-P energy: -78.589 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -86.569 Dist. restrs. and SS energy: 22.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1606.148123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.148123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.029767 (E_RNA) where: Base-Base interactions energy: -1135.059 where: short stacking energy: -490.771 Base-Backbone interact. energy: -3.001 local terms energy: -468.969446 where: bonds (distance) C4'-P energy: -84.608 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -96.109 flat angles P-C4'-P energy: -68.075 tors. eta vs tors. theta energy: -136.437 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1544.918642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.918642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.651986 (E_RNA) where: Base-Base interactions energy: -1086.457 where: short stacking energy: -453.210 Base-Backbone interact. energy: -2.950 local terms energy: -459.245336 where: bonds (distance) C4'-P energy: -89.792 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -93.333 flat angles P-C4'-P energy: -71.356 tors. eta vs tors. theta energy: -126.325 Dist. restrs. and SS energy: 3.733 (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: 82 Temperature: 1.000000 Total energy: -1453.819430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.819430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.418645 (E_RNA) where: Base-Base interactions energy: -1019.186 where: short stacking energy: -406.018 Base-Backbone interact. energy: 3.453 local terms energy: -447.685905 where: bonds (distance) C4'-P energy: -87.028 bonds (distance) P-C4' energy: -80.316 flat angles C4'-P-C4' energy: -98.920 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -105.638 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1439.340079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.340079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.335248 (E_RNA) where: Base-Base interactions energy: -1011.302 where: short stacking energy: -439.741 Base-Backbone interact. energy: -0.571 local terms energy: -435.462904 where: bonds (distance) C4'-P energy: -77.707 bonds (distance) P-C4' energy: -89.396 flat angles C4'-P-C4' energy: -86.561 flat angles P-C4'-P energy: -61.139 tors. eta vs tors. theta energy: -120.659 Dist. restrs. and SS energy: 7.995 (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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1360.229982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.229982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.823133 (E_RNA) where: Base-Base interactions energy: -962.312 where: short stacking energy: -389.726 Base-Backbone interact. energy: 4.593 local terms energy: -406.103929 where: bonds (distance) C4'-P energy: -74.683 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -86.268 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -100.454 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1317.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.320588 (E_RNA) where: Base-Base interactions energy: -923.820 where: short stacking energy: -371.406 Base-Backbone interact. energy: -3.383 local terms energy: -399.117328 where: bonds (distance) C4'-P energy: -77.341 bonds (distance) P-C4' energy: -78.196 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -108.036 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1296.551494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.551494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.651291 (E_RNA) where: Base-Base interactions energy: -924.290 where: short stacking energy: -369.578 Base-Backbone interact. energy: -3.126 local terms energy: -381.235348 where: bonds (distance) C4'-P energy: -67.545 bonds (distance) P-C4' energy: -79.657 flat angles C4'-P-C4' energy: -87.911 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -100.032 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1253.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.176818 (E_RNA) where: Base-Base interactions energy: -880.401 where: short stacking energy: -346.792 Base-Backbone interact. energy: -1.400 local terms energy: -381.376139 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -83.308 flat angles C4'-P-C4' energy: -81.757 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -91.457 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1134.998821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.998821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.564331 (E_RNA) where: Base-Base interactions energy: -798.924 where: short stacking energy: -335.751 Base-Backbone interact. energy: -0.483 local terms energy: -343.157429 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -77.333 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1143.673315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.673315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.590938 (E_RNA) where: Base-Base interactions energy: -837.759 where: short stacking energy: -339.738 Base-Backbone interact. energy: -0.528 local terms energy: -327.304405 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -89.281 Dist. restrs. and SS energy: 21.918 (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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1590.818135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.818135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.863411 (E_RNA) where: Base-Base interactions energy: -1116.645 where: short stacking energy: -460.979 Base-Backbone interact. energy: 2.548 local terms energy: -477.766634 where: bonds (distance) C4'-P energy: -88.505 bonds (distance) P-C4' energy: -89.933 flat angles C4'-P-C4' energy: -90.428 flat angles P-C4'-P energy: -65.258 tors. eta vs tors. theta energy: -143.643 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1544.477479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.477479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.590345 (E_RNA) where: Base-Base interactions energy: -1091.763 where: short stacking energy: -449.966 Base-Backbone interact. energy: -1.054 local terms energy: -452.774074 where: bonds (distance) C4'-P energy: -84.242 bonds (distance) P-C4' energy: -83.212 flat angles C4'-P-C4' energy: -87.134 flat angles P-C4'-P energy: -65.877 tors. eta vs tors. theta energy: -132.309 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1448.564198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.564198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.758651 (E_RNA) where: Base-Base interactions energy: -1046.853 where: short stacking energy: -397.369 Base-Backbone interact. energy: 3.534 local terms energy: -414.439652 where: bonds (distance) C4'-P energy: -74.551 bonds (distance) P-C4' energy: -79.872 flat angles C4'-P-C4' energy: -93.111 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -109.067 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1434.849908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.849908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.898131 (E_RNA) where: Base-Base interactions energy: -1035.915 where: short stacking energy: -437.690 Base-Backbone interact. energy: 2.067 local terms energy: -406.050807 where: bonds (distance) C4'-P energy: -67.455 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -86.289 flat angles P-C4'-P energy: -69.110 tors. eta vs tors. theta energy: -118.792 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1340.008570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.008570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.441186 (E_RNA) where: Base-Base interactions energy: -949.517 where: short stacking energy: -389.833 Base-Backbone interact. energy: -2.934 local terms energy: -398.990586 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -90.352 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -99.360 Dist. restrs. and SS energy: 11.433 (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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1310.735313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.735313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.688743 (E_RNA) where: Base-Base interactions energy: -931.043 where: short stacking energy: -380.544 Base-Backbone interact. energy: 2.547 local terms energy: -395.191901 where: bonds (distance) C4'-P energy: -74.170 bonds (distance) P-C4' energy: -86.956 flat angles C4'-P-C4' energy: -77.675 flat angles P-C4'-P energy: -49.085 tors. eta vs tors. theta energy: -107.305 Dist. restrs. and SS energy: 12.953 (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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1256.969763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.969763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.119283 (E_RNA) where: Base-Base interactions energy: -904.844 where: short stacking energy: -361.366 Base-Backbone interact. energy: 1.207 local terms energy: -368.481755 where: bonds (distance) C4'-P energy: -76.620 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -81.892 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 15.150 (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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1263.232658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.232658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.446341 (E_RNA) where: Base-Base interactions energy: -907.589 where: short stacking energy: -359.499 Base-Backbone interact. energy: -1.118 local terms energy: -362.739302 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -95.296 Dist. restrs. and SS energy: 8.214 (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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1174.315884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.315884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.460732 (E_RNA) where: Base-Base interactions energy: -843.257 where: short stacking energy: -342.603 Base-Backbone interact. energy: 0.205 local terms energy: -339.408702 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1121.956663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.956663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.749950 (E_RNA) where: Base-Base interactions energy: -807.130 where: short stacking energy: -329.028 Base-Backbone interact. energy: -1.576 local terms energy: -337.044345 where: bonds (distance) C4'-P energy: -77.330 bonds (distance) P-C4' energy: -72.584 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -89.755 Dist. restrs. and SS energy: 23.793 (S_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: 84 Temperature: 0.900000 Total energy: -1599.565599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.565599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.030946 (E_RNA) where: Base-Base interactions energy: -1132.094 where: short stacking energy: -458.666 Base-Backbone interact. energy: 6.437 local terms energy: -475.373071 where: bonds (distance) C4'-P energy: -84.677 bonds (distance) P-C4' energy: -94.815 flat angles C4'-P-C4' energy: -93.308 flat angles P-C4'-P energy: -69.109 tors. eta vs tors. theta energy: -133.465 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1575.311927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.311927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.404838 (E_RNA) where: Base-Base interactions energy: -1110.709 where: short stacking energy: -460.136 Base-Backbone interact. energy: -1.829 local terms energy: -463.866979 where: bonds (distance) C4'-P energy: -79.951 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -101.185 flat angles P-C4'-P energy: -58.994 tors. eta vs tors. theta energy: -138.116 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1473.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.622568 (E_RNA) where: Base-Base interactions energy: -1039.596 where: short stacking energy: -439.585 Base-Backbone interact. energy: -1.463 local terms energy: -436.564177 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -77.297 flat angles C4'-P-C4' energy: -93.823 flat angles P-C4'-P energy: -71.570 tors. eta vs tors. theta energy: -124.065 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1384.908072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.908072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.557451 (E_RNA) where: Base-Base interactions energy: -965.129 where: short stacking energy: -400.789 Base-Backbone interact. energy: -1.707 local terms energy: -424.721076 where: bonds (distance) C4'-P energy: -73.270 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -94.283 flat angles P-C4'-P energy: -65.486 tors. eta vs tors. theta energy: -116.609 Dist. restrs. and SS energy: 6.649 (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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1331.659351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.659351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.779785 (E_RNA) where: Base-Base interactions energy: -947.954 where: short stacking energy: -393.054 Base-Backbone interact. energy: -0.793 local terms energy: -392.033143 where: bonds (distance) C4'-P energy: -77.671 bonds (distance) P-C4' energy: -83.160 flat angles C4'-P-C4' energy: -82.034 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -100.860 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1294.492180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.492180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.317133 (E_RNA) where: Base-Base interactions energy: -948.885 where: short stacking energy: -381.498 Base-Backbone interact. energy: 10.432 local terms energy: -358.863536 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -56.148 tors. eta vs tors. theta energy: -95.306 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1291.676800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.676800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.776669 (E_RNA) where: Base-Base interactions energy: -936.146 where: short stacking energy: -368.872 Base-Backbone interact. energy: -1.699 local terms energy: -368.932089 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -80.183 flat angles C4'-P-C4' energy: -82.365 flat angles P-C4'-P energy: -58.757 tors. eta vs tors. theta energy: -95.168 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1214.395166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.395166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.478631 (E_RNA) where: Base-Base interactions energy: -890.087 where: short stacking energy: -364.838 Base-Backbone interact. energy: -0.174 local terms energy: -336.217253 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -93.809 Dist. restrs. and SS energy: 12.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1156.894642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.894642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.413058 (E_RNA) where: Base-Base interactions energy: -810.843 where: short stacking energy: -346.234 Base-Backbone interact. energy: -1.657 local terms energy: -357.912566 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -84.393 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -101.501 Dist. restrs. and SS energy: 13.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1088.148409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.148409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.952594 (E_RNA) where: Base-Base interactions energy: -805.587 where: short stacking energy: -308.935 Base-Backbone interact. energy: -0.342 local terms energy: -300.024036 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -70.680 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -70.011 Dist. restrs. and SS energy: 17.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1593.299178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.299178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.267599 (E_RNA) where: Base-Base interactions energy: -1118.367 where: short stacking energy: -459.311 Base-Backbone interact. energy: -0.598 local terms energy: -475.301879 where: bonds (distance) C4'-P energy: -86.654 bonds (distance) P-C4' energy: -92.649 flat angles C4'-P-C4' energy: -97.385 flat angles P-C4'-P energy: -65.300 tors. eta vs tors. theta energy: -133.314 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1558.785472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.785472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.611935 (E_RNA) where: Base-Base interactions energy: -1121.431 where: short stacking energy: -469.180 Base-Backbone interact. energy: -2.204 local terms energy: -435.977049 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -73.956 flat angles C4'-P-C4' energy: -96.023 flat angles P-C4'-P energy: -62.261 tors. eta vs tors. theta energy: -132.039 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1483.615902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.615902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.264339 (E_RNA) where: Base-Base interactions energy: -1055.277 where: short stacking energy: -437.332 Base-Backbone interact. energy: -2.331 local terms energy: -436.656682 where: bonds (distance) C4'-P energy: -80.984 bonds (distance) P-C4' energy: -72.611 flat angles C4'-P-C4' energy: -89.951 flat angles P-C4'-P energy: -66.644 tors. eta vs tors. theta energy: -126.468 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1441.108065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.108065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.274665 (E_RNA) where: Base-Base interactions energy: -1027.911 where: short stacking energy: -415.967 Base-Backbone interact. energy: -1.367 local terms energy: -419.997003 where: bonds (distance) C4'-P energy: -75.499 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -86.163 flat angles P-C4'-P energy: -59.982 tors. eta vs tors. theta energy: -124.679 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1371.081638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.081638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.254526 (E_RNA) where: Base-Base interactions energy: -984.985 where: short stacking energy: -385.480 Base-Backbone interact. energy: 1.826 local terms energy: -408.095507 where: bonds (distance) C4'-P energy: -80.799 bonds (distance) P-C4' energy: -74.153 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -60.414 tors. eta vs tors. theta energy: -98.673 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1311.174161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.174161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.015281 (E_RNA) where: Base-Base interactions energy: -928.297 where: short stacking energy: -358.241 Base-Backbone interact. energy: -4.222 local terms energy: -393.496245 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -77.925 flat angles C4'-P-C4' energy: -87.186 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -102.934 Dist. restrs. and SS energy: 14.841 (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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1218.259589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.259589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.417495 (E_RNA) where: Base-Base interactions energy: -883.031 where: short stacking energy: -361.955 Base-Backbone interact. energy: -2.169 local terms energy: -348.217712 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -92.480 Dist. restrs. and SS energy: 15.158 (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: 85 Temperature: 1.250000 Total energy: -1180.928692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.928692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.937702 (E_RNA) where: Base-Base interactions energy: -830.762 where: short stacking energy: -349.555 Base-Backbone interact. energy: -1.981 local terms energy: -366.194678 where: bonds (distance) C4'-P energy: -76.009 bonds (distance) P-C4' energy: -70.188 flat angles C4'-P-C4' energy: -77.031 flat angles P-C4'-P energy: -53.901 tors. eta vs tors. theta energy: -89.065 Dist. restrs. and SS energy: 18.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1139.785353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.785353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.488443 (E_RNA) where: Base-Base interactions energy: -789.655 where: short stacking energy: -319.915 Base-Backbone interact. energy: -0.415 local terms energy: -364.418510 where: bonds (distance) C4'-P energy: -76.835 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -85.764 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -90.223 Dist. restrs. and SS energy: 14.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1096.303470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.303470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.626498 (E_RNA) where: Base-Base interactions energy: -804.492 where: short stacking energy: -333.916 Base-Backbone interact. energy: -1.263 local terms energy: -317.871132 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: 27.323 (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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1601.094546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.094546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.476079 (E_RNA) where: Base-Base interactions energy: -1125.499 where: short stacking energy: -475.972 Base-Backbone interact. energy: -2.887 local terms energy: -474.089822 where: bonds (distance) C4'-P energy: -78.087 bonds (distance) P-C4' energy: -88.768 flat angles C4'-P-C4' energy: -92.820 flat angles P-C4'-P energy: -71.554 tors. eta vs tors. theta energy: -142.861 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1570.661200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.661200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.809826 (E_RNA) where: Base-Base interactions energy: -1129.110 where: short stacking energy: -459.888 Base-Backbone interact. energy: -1.541 local terms energy: -441.159422 where: bonds (distance) C4'-P energy: -78.891 bonds (distance) P-C4' energy: -76.968 flat angles C4'-P-C4' energy: -92.307 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -133.781 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1468.294045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.294045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.324042 (E_RNA) where: Base-Base interactions energy: -1042.976 where: short stacking energy: -428.365 Base-Backbone interact. energy: -1.636 local terms energy: -431.712820 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -77.542 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -70.666 tors. eta vs tors. theta energy: -116.439 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1405.378829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.378829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.906794 (E_RNA) where: Base-Base interactions energy: -988.001 where: short stacking energy: -405.086 Base-Backbone interact. energy: -2.258 local terms energy: -423.647008 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -86.205 flat angles C4'-P-C4' energy: -91.520 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -119.517 Dist. restrs. and SS energy: 8.528 (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: 86 Temperature: 1.100000 Total energy: -1360.336205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.336205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.902158 (E_RNA) where: Base-Base interactions energy: -979.279 where: short stacking energy: -404.518 Base-Backbone interact. energy: -1.433 local terms energy: -391.190734 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -82.974 flat angles P-C4'-P energy: -66.170 tors. eta vs tors. theta energy: -109.523 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1322.602180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.602180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.064783 (E_RNA) where: Base-Base interactions energy: -940.978 where: short stacking energy: -381.110 Base-Backbone interact. energy: -1.972 local terms energy: -387.114411 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -76.842 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -111.323 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1241.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.868283 (E_RNA) where: Base-Base interactions energy: -910.217 where: short stacking energy: -361.578 Base-Backbone interact. energy: 0.295 local terms energy: -344.946188 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -91.038 Dist. restrs. and SS energy: 12.956 (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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1278.172364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.172364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.739745 (E_RNA) where: Base-Base interactions energy: -908.459 where: short stacking energy: -381.029 Base-Backbone interact. energy: 9.606 local terms energy: -386.886820 where: bonds (distance) C4'-P energy: -76.414 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -85.725 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -111.320 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1187.789187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.789187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.389591 (E_RNA) where: Base-Base interactions energy: -863.672 where: short stacking energy: -345.260 Base-Backbone interact. energy: 1.176 local terms energy: -333.893807 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -94.541 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1126.842712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.842712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.074863 (E_RNA) where: Base-Base interactions energy: -796.044 where: short stacking energy: -322.715 Base-Backbone interact. energy: -0.456 local terms energy: -349.574778 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -56.079 tors. eta vs tors. theta energy: -89.002 Dist. restrs. and SS energy: 19.232 (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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1600.687527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.687527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.742448 (E_RNA) where: Base-Base interactions energy: -1120.683 where: short stacking energy: -462.981 Base-Backbone interact. energy: -2.243 local terms energy: -478.815498 where: bonds (distance) C4'-P energy: -80.132 bonds (distance) P-C4' energy: -85.985 flat angles C4'-P-C4' energy: -97.378 flat angles P-C4'-P energy: -76.070 tors. eta vs tors. theta energy: -139.250 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: 87 Temperature: 0.950000 Total energy: -1551.007552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.007552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.443132 (E_RNA) where: Base-Base interactions energy: -1093.171 where: short stacking energy: -452.077 Base-Backbone interact. energy: -1.245 local terms energy: -458.027415 where: bonds (distance) C4'-P energy: -88.982 bonds (distance) P-C4' energy: -79.349 flat angles C4'-P-C4' energy: -95.854 flat angles P-C4'-P energy: -69.077 tors. eta vs tors. theta energy: -124.765 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1497.725025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.725025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.005993 (E_RNA) where: Base-Base interactions energy: -1071.269 where: short stacking energy: -448.423 Base-Backbone interact. energy: -0.356 local terms energy: -431.380301 where: bonds (distance) C4'-P energy: -76.551 bonds (distance) P-C4' energy: -71.732 flat angles C4'-P-C4' energy: -86.559 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -129.950 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1439.915286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.915286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.623355 (E_RNA) where: Base-Base interactions energy: -1014.085 where: short stacking energy: -422.573 Base-Backbone interact. energy: 3.477 local terms energy: -439.015128 where: bonds (distance) C4'-P energy: -92.544 bonds (distance) P-C4' energy: -81.965 flat angles C4'-P-C4' energy: -85.063 flat angles P-C4'-P energy: -57.428 tors. eta vs tors. theta energy: -122.016 Dist. restrs. and SS energy: 9.708 (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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1359.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.649470 (E_RNA) where: Base-Base interactions energy: -983.971 where: short stacking energy: -391.336 Base-Backbone interact. energy: 5.736 local terms energy: -387.414988 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -82.512 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -108.473 Dist. restrs. and SS energy: 6.014 (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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1314.196277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.196277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.860695 (E_RNA) where: Base-Base interactions energy: -942.708 where: short stacking energy: -399.049 Base-Backbone interact. energy: 1.714 local terms energy: -389.865712 where: bonds (distance) C4'-P energy: -77.322 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -80.844 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -107.508 Dist. restrs. and SS energy: 16.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1257.658387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.658387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.572036 (E_RNA) where: Base-Base interactions energy: -886.211 where: short stacking energy: -363.025 Base-Backbone interact. energy: -0.191 local terms energy: -379.169937 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -76.367 flat angles C4'-P-C4' energy: -83.176 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -90.995 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1258.915698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.915698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.002438 (E_RNA) where: Base-Base interactions energy: -903.012 where: short stacking energy: -362.413 Base-Backbone interact. energy: -1.463 local terms energy: -364.527337 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -74.056 flat angles P-C4'-P energy: -59.844 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1142.409406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.409406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.237390 (E_RNA) where: Base-Base interactions energy: -816.253 where: short stacking energy: -339.235 Base-Backbone interact. energy: 3.169 local terms energy: -345.152712 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -72.444 flat angles C4'-P-C4' energy: -81.720 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -92.029 Dist. restrs. and SS energy: 15.828 (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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1098.865632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.865632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.966659 (E_RNA) where: Base-Base interactions energy: -797.200 where: short stacking energy: -318.355 Base-Backbone interact. energy: -1.473 local terms energy: -325.293858 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: 25.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1599.371144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.371144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.366584 (E_RNA) where: Base-Base interactions energy: -1137.861 where: short stacking energy: -465.464 Base-Backbone interact. energy: 3.587 local terms energy: -466.091965 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -88.418 flat angles C4'-P-C4' energy: -104.443 flat angles P-C4'-P energy: -66.704 tors. eta vs tors. theta energy: -141.370 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1570.807787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.807787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.154044 (E_RNA) where: Base-Base interactions energy: -1107.726 where: short stacking energy: -446.773 Base-Backbone interact. energy: -1.792 local terms energy: -462.635644 where: bonds (distance) C4'-P energy: -73.750 bonds (distance) P-C4' energy: -95.660 flat angles C4'-P-C4' energy: -97.969 flat angles P-C4'-P energy: -66.457 tors. eta vs tors. theta energy: -128.799 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1490.841893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.841893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.589148 (E_RNA) where: Base-Base interactions energy: -1038.604 where: short stacking energy: -429.375 Base-Backbone interact. energy: 0.935 local terms energy: -462.919748 where: bonds (distance) C4'-P energy: -81.678 bonds (distance) P-C4' energy: -92.886 flat angles C4'-P-C4' energy: -97.242 flat angles P-C4'-P energy: -64.661 tors. eta vs tors. theta energy: -126.452 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1423.874572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.874572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.632785 (E_RNA) where: Base-Base interactions energy: -1021.774 where: short stacking energy: -417.060 Base-Backbone interact. energy: 1.431 local terms energy: -410.289478 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -79.146 flat angles C4'-P-C4' energy: -90.744 flat angles P-C4'-P energy: -52.387 tors. eta vs tors. theta energy: -118.342 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1340.905439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.905439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.329005 (E_RNA) where: Base-Base interactions energy: -971.484 where: short stacking energy: -380.207 Base-Backbone interact. energy: -1.863 local terms energy: -371.981267 where: bonds (distance) C4'-P energy: -65.839 bonds (distance) P-C4' energy: -70.099 flat angles C4'-P-C4' energy: -81.618 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -106.547 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1294.009450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.009450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.747803 (E_RNA) where: Base-Base interactions energy: -926.375 where: short stacking energy: -372.070 Base-Backbone interact. energy: 0.060 local terms energy: -375.433410 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -75.517 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -58.803 tors. eta vs tors. theta energy: -85.447 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1241.745180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.745180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.960796 (E_RNA) where: Base-Base interactions energy: -882.655 where: short stacking energy: -360.105 Base-Backbone interact. energy: -2.495 local terms energy: -366.810161 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -76.696 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -96.827 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1271.888395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.888395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.053910 (E_RNA) where: Base-Base interactions energy: -906.262 where: short stacking energy: -353.612 Base-Backbone interact. energy: 6.608 local terms energy: -377.399593 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -86.171 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1191.036408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.036408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.158127 (E_RNA) where: Base-Base interactions energy: -841.411 where: short stacking energy: -347.622 Base-Backbone interact. energy: -1.218 local terms energy: -361.529023 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -80.621 flat angles C4'-P-C4' energy: -72.194 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -96.114 Dist. restrs. and SS energy: 13.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1098.722140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.722140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.974305 (E_RNA) where: Base-Base interactions energy: -787.944 where: short stacking energy: -335.506 Base-Backbone interact. energy: -1.007 local terms energy: -333.023904 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -74.776 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 23.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1616.315093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.315093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.723977 (E_RNA) where: Base-Base interactions energy: -1149.933 where: short stacking energy: -478.306 Base-Backbone interact. energy: 6.335 local terms energy: -474.126553 where: bonds (distance) C4'-P energy: -82.138 bonds (distance) P-C4' energy: -87.105 flat angles C4'-P-C4' energy: -91.544 flat angles P-C4'-P energy: -64.903 tors. eta vs tors. theta energy: -148.436 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1574.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.557614 (E_RNA) where: Base-Base interactions energy: -1126.018 where: short stacking energy: -462.757 Base-Backbone interact. energy: -1.530 local terms energy: -448.010334 where: bonds (distance) C4'-P energy: -78.628 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -72.773 tors. eta vs tors. theta energy: -134.294 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1490.689866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.689866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.701556 (E_RNA) where: Base-Base interactions energy: -1045.013 where: short stacking energy: -436.947 Base-Backbone interact. energy: -2.581 local terms energy: -449.106980 where: bonds (distance) C4'-P energy: -82.718 bonds (distance) P-C4' energy: -75.537 flat angles C4'-P-C4' energy: -93.246 flat angles P-C4'-P energy: -70.117 tors. eta vs tors. theta energy: -127.490 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: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1424.375403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.375403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.014059 (E_RNA) where: Base-Base interactions energy: -1010.038 where: short stacking energy: -419.957 Base-Backbone interact. energy: -0.635 local terms energy: -424.341766 where: bonds (distance) C4'-P energy: -63.664 bonds (distance) P-C4' energy: -87.514 flat angles C4'-P-C4' energy: -94.099 flat angles P-C4'-P energy: -64.072 tors. eta vs tors. theta energy: -114.992 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1365.849642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.849642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.783611 (E_RNA) where: Base-Base interactions energy: -967.279 where: short stacking energy: -411.286 Base-Backbone interact. energy: 2.977 local terms energy: -414.481342 where: bonds (distance) C4'-P energy: -72.332 bonds (distance) P-C4' energy: -80.527 flat angles C4'-P-C4' energy: -90.781 flat angles P-C4'-P energy: -61.933 tors. eta vs tors. theta energy: -108.909 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1321.507040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.507040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.765931 (E_RNA) where: Base-Base interactions energy: -939.033 where: short stacking energy: -406.040 Base-Backbone interact. energy: 5.098 local terms energy: -402.831077 where: bonds (distance) C4'-P energy: -71.973 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -111.766 Dist. restrs. and SS energy: 15.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1268.126753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.126753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.841333 (E_RNA) where: Base-Base interactions energy: -899.976 where: short stacking energy: -358.475 Base-Backbone interact. energy: 2.421 local terms energy: -378.285948 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -85.071 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -98.610 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1263.650373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.650373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.130801 (E_RNA) where: Base-Base interactions energy: -915.531 where: short stacking energy: -360.687 Base-Backbone interact. energy: 3.564 local terms energy: -357.164171 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -78.117 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -96.839 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1155.588952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.588952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.999825 (E_RNA) where: Base-Base interactions energy: -818.734 where: short stacking energy: -319.596 Base-Backbone interact. energy: -0.924 local terms energy: -348.342299 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -86.665 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -85.544 Dist. restrs. and SS energy: 12.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1117.753905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.753905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.410159 (E_RNA) where: Base-Base interactions energy: -782.185 where: short stacking energy: -326.349 Base-Backbone interact. energy: 3.263 local terms energy: -362.487787 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -79.352 flat angles C4'-P-C4' energy: -79.850 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -91.570 Dist. restrs. and SS energy: 23.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1582.412436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.412436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.523940 (E_RNA) where: Base-Base interactions energy: -1097.437 where: short stacking energy: -453.814 Base-Backbone interact. energy: -1.462 local terms energy: -484.624551 where: bonds (distance) C4'-P energy: -90.149 bonds (distance) P-C4' energy: -97.447 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -66.121 tors. eta vs tors. theta energy: -142.154 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1561.203997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.203997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.989612 (E_RNA) where: Base-Base interactions energy: -1112.792 where: short stacking energy: -470.180 Base-Backbone interact. energy: 1.224 local terms energy: -450.421770 where: bonds (distance) C4'-P energy: -76.745 bonds (distance) P-C4' energy: -78.986 flat angles C4'-P-C4' energy: -92.336 flat angles P-C4'-P energy: -67.186 tors. eta vs tors. theta energy: -135.168 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1506.850352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.850352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.590192 (E_RNA) where: Base-Base interactions energy: -1070.805 where: short stacking energy: -432.194 Base-Backbone interact. energy: -0.954 local terms energy: -439.831848 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -69.916 flat angles C4'-P-C4' energy: -98.185 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -124.674 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: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1416.622929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.622929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.906058 (E_RNA) where: Base-Base interactions energy: -998.912 where: short stacking energy: -421.544 Base-Backbone interact. energy: 1.648 local terms energy: -430.641994 where: bonds (distance) C4'-P energy: -76.778 bonds (distance) P-C4' energy: -85.539 flat angles C4'-P-C4' energy: -94.331 flat angles P-C4'-P energy: -56.062 tors. eta vs tors. theta energy: -117.932 Dist. restrs. and SS energy: 11.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1348.350120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.350120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.307438 (E_RNA) where: Base-Base interactions energy: -980.360 where: short stacking energy: -387.261 Base-Backbone interact. energy: -1.230 local terms energy: -377.718093 where: bonds (distance) C4'-P energy: -74.235 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -105.721 Dist. restrs. and SS energy: 10.957 (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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1289.143898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.143898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.736062 (E_RNA) where: Base-Base interactions energy: -939.268 where: short stacking energy: -392.391 Base-Backbone interact. energy: 14.275 local terms energy: -375.743177 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -107.986 Dist. restrs. and SS energy: 11.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1285.859735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.859735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.567299 (E_RNA) where: Base-Base interactions energy: -922.481 where: short stacking energy: -376.246 Base-Backbone interact. energy: -1.273 local terms energy: -375.812937 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -72.656 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -100.375 Dist. restrs. and SS energy: 13.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1229.002382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.002382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.767453 (E_RNA) where: Base-Base interactions energy: -880.115 where: short stacking energy: -336.749 Base-Backbone interact. energy: 3.827 local terms energy: -372.479676 where: bonds (distance) C4'-P energy: -76.208 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -95.749 Dist. restrs. and SS energy: 19.765 (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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1101.636098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.636098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.841556 (E_RNA) where: Base-Base interactions energy: -797.838 where: short stacking energy: -319.785 Base-Backbone interact. energy: -1.699 local terms energy: -323.305046 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: 21.205 (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: 90 Temperature: 1.350000 Total energy: -1059.920479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.920479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.328971 (E_RNA) where: Base-Base interactions energy: -779.656 where: short stacking energy: -307.867 Base-Backbone interact. energy: -2.584 local terms energy: -300.088357 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -80.689 Dist. restrs. and SS energy: 22.408 (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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1598.245617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.245617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.240938 (E_RNA) where: Base-Base interactions energy: -1140.324 where: short stacking energy: -483.581 Base-Backbone interact. energy: 6.624 local terms energy: -465.540643 where: bonds (distance) C4'-P energy: -94.857 bonds (distance) P-C4' energy: -78.970 flat angles C4'-P-C4' energy: -90.653 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -143.303 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1569.106994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.106994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.843959 (E_RNA) where: Base-Base interactions energy: -1116.403 where: short stacking energy: -464.329 Base-Backbone interact. energy: -2.864 local terms energy: -450.576763 where: bonds (distance) C4'-P energy: -85.219 bonds (distance) P-C4' energy: -83.938 flat angles C4'-P-C4' energy: -97.383 flat angles P-C4'-P energy: -59.371 tors. eta vs tors. theta energy: -124.666 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1503.887487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.887487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.619349 (E_RNA) where: Base-Base interactions energy: -1072.037 where: short stacking energy: -431.404 Base-Backbone interact. energy: 0.889 local terms energy: -434.472036 where: bonds (distance) C4'-P energy: -80.540 bonds (distance) P-C4' energy: -85.351 flat angles C4'-P-C4' energy: -83.821 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -115.530 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1421.657809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.657809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.014523 (E_RNA) where: Base-Base interactions energy: -1009.075 where: short stacking energy: -418.515 Base-Backbone interact. energy: -2.610 local terms energy: -418.329551 where: bonds (distance) C4'-P energy: -69.041 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -94.074 flat angles P-C4'-P energy: -59.485 tors. eta vs tors. theta energy: -114.838 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1348.181526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.181526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.245079 (E_RNA) where: Base-Base interactions energy: -962.269 where: short stacking energy: -418.550 Base-Backbone interact. energy: 4.863 local terms energy: -401.839616 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -87.633 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -110.460 Dist. restrs. and SS energy: 11.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1329.325039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.325039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.158539 (E_RNA) where: Base-Base interactions energy: -933.613 where: short stacking energy: -390.436 Base-Backbone interact. energy: -2.142 local terms energy: -402.403682 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -67.327 flat angles C4'-P-C4' energy: -98.952 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -112.739 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1288.237673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.237673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.858353 (E_RNA) where: Base-Base interactions energy: -913.651 where: short stacking energy: -376.316 Base-Backbone interact. energy: 7.617 local terms energy: -391.824886 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -56.610 tors. eta vs tors. theta energy: -104.206 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1185.181766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.181766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.632727 (E_RNA) where: Base-Base interactions energy: -866.166 where: short stacking energy: -345.208 Base-Backbone interact. energy: -1.863 local terms energy: -336.603858 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -86.893 Dist. restrs. and SS energy: 19.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1157.831554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.831554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.242954 (E_RNA) where: Base-Base interactions energy: -823.611 where: short stacking energy: -350.150 Base-Backbone interact. energy: 1.549 local terms energy: -347.181299 where: bonds (distance) C4'-P energy: -79.435 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -55.623 tors. eta vs tors. theta energy: -91.832 Dist. restrs. and SS energy: 11.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1099.906733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.906733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.343462 (E_RNA) where: Base-Base interactions energy: -776.383 where: short stacking energy: -319.440 Base-Backbone interact. energy: -0.549 local terms energy: -342.411060 where: bonds (distance) C4'-P energy: -78.789 bonds (distance) P-C4' energy: -70.423 flat angles C4'-P-C4' energy: -69.493 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: 19.437 (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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1594.374734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.374734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.510799 (E_RNA) where: Base-Base interactions energy: -1146.663 where: short stacking energy: -491.010 Base-Backbone interact. energy: 5.424 local terms energy: -454.271109 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -81.987 flat angles C4'-P-C4' energy: -97.100 flat angles P-C4'-P energy: -68.806 tors. eta vs tors. theta energy: -144.293 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1561.998550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.998550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.524889 (E_RNA) where: Base-Base interactions energy: -1106.402 where: short stacking energy: -455.574 Base-Backbone interact. energy: -2.449 local terms energy: -454.673668 where: bonds (distance) C4'-P energy: -78.696 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -103.408 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -129.683 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1508.546297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.546297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.389399 (E_RNA) where: Base-Base interactions energy: -1066.446 where: short stacking energy: -445.889 Base-Backbone interact. energy: -0.564 local terms energy: -445.379736 where: bonds (distance) C4'-P energy: -84.455 bonds (distance) P-C4' energy: -79.103 flat angles C4'-P-C4' energy: -84.555 flat angles P-C4'-P energy: -67.441 tors. eta vs tors. theta energy: -129.825 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1392.447293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.447293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.872344 (E_RNA) where: Base-Base interactions energy: -1000.792 where: short stacking energy: -412.484 Base-Backbone interact. energy: -0.947 local terms energy: -399.133116 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -66.964 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1343.968757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.968757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.671917 (E_RNA) where: Base-Base interactions energy: -934.672 where: short stacking energy: -387.860 Base-Backbone interact. energy: 10.199 local terms energy: -432.199523 where: bonds (distance) C4'-P energy: -80.512 bonds (distance) P-C4' energy: -78.485 flat angles C4'-P-C4' energy: -97.553 flat angles P-C4'-P energy: -67.271 tors. eta vs tors. theta energy: -108.378 Dist. restrs. and SS energy: 12.703 (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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1342.520597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.520597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.830441 (E_RNA) where: Base-Base interactions energy: -978.206 where: short stacking energy: -404.920 Base-Backbone interact. energy: 18.800 local terms energy: -394.424068 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -66.844 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -54.888 tors. eta vs tors. theta energy: -112.234 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1240.253743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.253743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.765814 (E_RNA) where: Base-Base interactions energy: -907.471 where: short stacking energy: -366.520 Base-Backbone interact. energy: -1.244 local terms energy: -347.050787 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -82.382 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -98.098 Dist. restrs. and SS energy: 15.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1230.755759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.755759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.924526 (E_RNA) where: Base-Base interactions energy: -863.668 where: short stacking energy: -352.294 Base-Backbone interact. energy: 1.043 local terms energy: -381.299228 where: bonds (distance) C4'-P energy: -69.922 bonds (distance) P-C4' energy: -72.695 flat angles C4'-P-C4' energy: -86.926 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -105.467 Dist. restrs. and SS energy: 13.169 (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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1104.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.403287 (E_RNA) where: Base-Base interactions energy: -814.225 where: short stacking energy: -319.708 Base-Backbone interact. energy: -1.095 local terms energy: -311.082547 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -86.519 Dist. restrs. and SS energy: 21.485 (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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1072.345774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.345774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.558564 (E_RNA) where: Base-Base interactions energy: -792.088 where: short stacking energy: -333.833 Base-Backbone interact. energy: 0.278 local terms energy: -304.748692 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: 24.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1587.789388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.789388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.346814 (E_RNA) where: Base-Base interactions energy: -1119.020 where: short stacking energy: -457.033 Base-Backbone interact. energy: 0.272 local terms energy: -469.599472 where: bonds (distance) C4'-P energy: -81.344 bonds (distance) P-C4' energy: -94.400 flat angles C4'-P-C4' energy: -95.272 flat angles P-C4'-P energy: -62.550 tors. eta vs tors. theta energy: -136.033 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: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1567.318390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.318390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.918269 (E_RNA) where: Base-Base interactions energy: -1111.171 where: short stacking energy: -467.241 Base-Backbone interact. energy: -1.647 local terms energy: -456.100513 where: bonds (distance) C4'-P energy: -89.249 bonds (distance) P-C4' energy: -89.626 flat angles C4'-P-C4' energy: -86.685 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -135.306 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1508.811970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.811970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.552432 (E_RNA) where: Base-Base interactions energy: -1078.446 where: short stacking energy: -438.119 Base-Backbone interact. energy: -2.636 local terms energy: -429.470139 where: bonds (distance) C4'-P energy: -78.242 bonds (distance) P-C4' energy: -80.864 flat angles C4'-P-C4' energy: -85.418 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -124.735 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1389.337874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.337874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.877681 (E_RNA) where: Base-Base interactions energy: -982.885 where: short stacking energy: -405.410 Base-Backbone interact. energy: -0.875 local terms energy: -415.117948 where: bonds (distance) C4'-P energy: -73.820 bonds (distance) P-C4' energy: -76.276 flat angles C4'-P-C4' energy: -91.509 flat angles P-C4'-P energy: -66.326 tors. eta vs tors. theta energy: -107.187 Dist. restrs. and SS energy: 9.540 (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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1346.380689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.380689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.627292 (E_RNA) where: Base-Base interactions energy: -954.231 where: short stacking energy: -400.408 Base-Backbone interact. energy: 7.813 local terms energy: -405.209388 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -99.421 flat angles P-C4'-P energy: -56.101 tors. eta vs tors. theta energy: -109.602 Dist. restrs. and SS energy: 5.247 (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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1320.334366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.334366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.024871 (E_RNA) where: Base-Base interactions energy: -939.951 where: short stacking energy: -375.127 Base-Backbone interact. energy: 0.169 local terms energy: -392.243188 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -80.643 flat angles C4'-P-C4' energy: -93.427 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -105.615 Dist. restrs. and SS energy: 11.691 (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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1264.988806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.988806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.391391 (E_RNA) where: Base-Base interactions energy: -907.983 where: short stacking energy: -355.155 Base-Backbone interact. energy: -2.116 local terms energy: -374.292669 where: bonds (distance) C4'-P energy: -71.027 bonds (distance) P-C4' energy: -88.321 flat angles C4'-P-C4' energy: -68.478 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -94.557 Dist. restrs. and SS energy: 19.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1247.548975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.548975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.186094 (E_RNA) where: Base-Base interactions energy: -898.339 where: short stacking energy: -382.699 Base-Backbone interact. energy: 1.050 local terms energy: -369.897724 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -107.393 Dist. restrs. and SS energy: 19.637 (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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1148.690420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.690420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.868317 (E_RNA) where: Base-Base interactions energy: -825.705 where: short stacking energy: -325.184 Base-Backbone interact. energy: 0.056 local terms energy: -334.219256 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -82.511 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -82.889 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1053.420918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.420918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.249098 (E_RNA) where: Base-Base interactions energy: -771.719 where: short stacking energy: -310.012 Base-Backbone interact. energy: -2.159 local terms energy: -313.370839 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -67.431 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -82.278 Dist. restrs. and SS energy: 33.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1620.014844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.014844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.069577 (E_RNA) where: Base-Base interactions energy: -1147.800 where: short stacking energy: -485.630 Base-Backbone interact. energy: -2.837 local terms energy: -471.432721 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -74.232 flat angles C4'-P-C4' energy: -99.733 flat angles P-C4'-P energy: -77.457 tors. eta vs tors. theta energy: -144.534 Dist. restrs. and SS energy: 2.055 (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: 94 Temperature: 0.950000 Total energy: -1559.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.227369 (E_RNA) where: Base-Base interactions energy: -1100.067 where: short stacking energy: -452.938 Base-Backbone interact. energy: -3.895 local terms energy: -456.265271 where: bonds (distance) C4'-P energy: -79.351 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -94.221 flat angles P-C4'-P energy: -73.285 tors. eta vs tors. theta energy: -134.867 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1499.564829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.564829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.886015 (E_RNA) where: Base-Base interactions energy: -1041.781 where: short stacking energy: -448.205 Base-Backbone interact. energy: -0.194 local terms energy: -462.910368 where: bonds (distance) C4'-P energy: -93.583 bonds (distance) P-C4' energy: -82.549 flat angles C4'-P-C4' energy: -98.756 flat angles P-C4'-P energy: -57.147 tors. eta vs tors. theta energy: -130.877 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1408.371928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.371928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.154978 (E_RNA) where: Base-Base interactions energy: -993.349 where: short stacking energy: -404.591 Base-Backbone interact. energy: -0.201 local terms energy: -426.605124 where: bonds (distance) C4'-P energy: -78.511 bonds (distance) P-C4' energy: -82.057 flat angles C4'-P-C4' energy: -88.223 flat angles P-C4'-P energy: -69.421 tors. eta vs tors. theta energy: -108.394 Dist. restrs. and SS energy: 11.783 (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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1355.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.345277 (E_RNA) where: Base-Base interactions energy: -958.474 where: short stacking energy: -391.113 Base-Backbone interact. energy: 1.138 local terms energy: -407.008587 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -84.955 flat angles C4'-P-C4' energy: -92.689 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -103.915 Dist. restrs. and SS energy: 8.443 (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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1348.962035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.097807 (E_RNA) where: Base-Base interactions energy: -957.025 where: short stacking energy: -377.841 Base-Backbone interact. energy: 5.069 local terms energy: -404.142405 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -85.507 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -119.301 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1287.071468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.071468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.151492 (E_RNA) where: Base-Base interactions energy: -912.399 where: short stacking energy: -391.503 Base-Backbone interact. energy: 0.670 local terms energy: -387.422032 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -85.734 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -110.031 Dist. restrs. and SS energy: 12.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1210.379494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.379494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.846451 (E_RNA) where: Base-Base interactions energy: -889.209 where: short stacking energy: -375.701 Base-Backbone interact. energy: 10.450 local terms energy: -350.087575 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -80.177 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -90.658 Dist. restrs. and SS energy: 18.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1139.507790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.507790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.307319 (E_RNA) where: Base-Base interactions energy: -839.324 where: short stacking energy: -346.246 Base-Backbone interact. energy: -2.582 local terms energy: -312.402196 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: 14.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1039.892304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.892304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.668383 (E_RNA) where: Base-Base interactions energy: -754.162 where: short stacking energy: -304.342 Base-Backbone interact. energy: 2.273 local terms energy: -313.779227 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -71.073 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -84.883 Dist. restrs. and SS energy: 25.776 (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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1644.353704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.137557 (E_RNA) where: Base-Base interactions energy: -1146.259 where: short stacking energy: -499.410 Base-Backbone interact. energy: -1.371 local terms energy: -497.507750 where: bonds (distance) C4'-P energy: -95.023 bonds (distance) P-C4' energy: -85.668 flat angles C4'-P-C4' energy: -99.592 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -145.426 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1560.527776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.527776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.458095 (E_RNA) where: Base-Base interactions energy: -1110.194 where: short stacking energy: -440.514 Base-Backbone interact. energy: -2.302 local terms energy: -449.961743 where: bonds (distance) C4'-P energy: -78.280 bonds (distance) P-C4' energy: -87.566 flat angles C4'-P-C4' energy: -96.923 flat angles P-C4'-P energy: -69.984 tors. eta vs tors. theta energy: -117.208 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1485.059998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.059998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.034581 (E_RNA) where: Base-Base interactions energy: -1048.711 where: short stacking energy: -434.337 Base-Backbone interact. energy: -0.406 local terms energy: -437.917372 where: bonds (distance) C4'-P energy: -70.250 bonds (distance) P-C4' energy: -80.064 flat angles C4'-P-C4' energy: -94.570 flat angles P-C4'-P energy: -67.685 tors. eta vs tors. theta energy: -125.348 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1414.623387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.623387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.831005 (E_RNA) where: Base-Base interactions energy: -1002.135 where: short stacking energy: -411.062 Base-Backbone interact. energy: 4.354 local terms energy: -428.050333 where: bonds (distance) C4'-P energy: -78.439 bonds (distance) P-C4' energy: -78.659 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -67.093 tors. eta vs tors. theta energy: -124.415 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1369.560912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.560912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.563379 (E_RNA) where: Base-Base interactions energy: -964.916 where: short stacking energy: -390.104 Base-Backbone interact. energy: 1.853 local terms energy: -413.500061 where: bonds (distance) C4'-P energy: -72.533 bonds (distance) P-C4' energy: -82.626 flat angles C4'-P-C4' energy: -95.076 flat angles P-C4'-P energy: -57.152 tors. eta vs tors. theta energy: -106.112 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1335.742439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.742439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.612664 (E_RNA) where: Base-Base interactions energy: -966.844 where: short stacking energy: -391.721 Base-Backbone interact. energy: 9.872 local terms energy: -389.640095 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -82.943 flat angles C4'-P-C4' energy: -77.818 flat angles P-C4'-P energy: -56.716 tors. eta vs tors. theta energy: -107.831 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1246.529769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.529769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.001497 (E_RNA) where: Base-Base interactions energy: -899.422 where: short stacking energy: -366.268 Base-Backbone interact. energy: 2.388 local terms energy: -356.968032 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -87.457 Dist. restrs. and SS energy: 7.472 (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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1215.841173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.841173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.339306 (E_RNA) where: Base-Base interactions energy: -885.694 where: short stacking energy: -368.506 Base-Backbone interact. energy: -2.148 local terms energy: -349.497264 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -80.853 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -96.278 Dist. restrs. and SS energy: 21.498 (S_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: 95 Temperature: 1.300000 Total energy: -1167.813535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.813535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.998125 (E_RNA) where: Base-Base interactions energy: -864.303 where: short stacking energy: -350.961 Base-Backbone interact. energy: 2.005 local terms energy: -327.700074 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -90.815 Dist. restrs. and SS energy: 22.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1031.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.879211 (E_RNA) where: Base-Base interactions energy: -733.090 where: short stacking energy: -308.285 Base-Backbone interact. energy: -2.018 local terms energy: -322.771384 where: bonds (distance) C4'-P energy: -73.293 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 26.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1638.017138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.017138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.502004 (E_RNA) where: Base-Base interactions energy: -1156.088 where: short stacking energy: -500.249 Base-Backbone interact. energy: -0.131 local terms energy: -483.282784 where: bonds (distance) C4'-P energy: -83.237 bonds (distance) P-C4' energy: -88.276 flat angles C4'-P-C4' energy: -95.354 flat angles P-C4'-P energy: -66.368 tors. eta vs tors. theta energy: -150.048 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1564.852964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.852964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.722944 (E_RNA) where: Base-Base interactions energy: -1107.825 where: short stacking energy: -470.871 Base-Backbone interact. energy: -2.683 local terms energy: -456.214797 where: bonds (distance) C4'-P energy: -81.894 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -96.042 flat angles P-C4'-P energy: -67.250 tors. eta vs tors. theta energy: -138.358 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1505.069676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.069676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.117338 (E_RNA) where: Base-Base interactions energy: -1040.157 where: short stacking energy: -436.495 Base-Backbone interact. energy: -1.990 local terms energy: -466.969498 where: bonds (distance) C4'-P energy: -79.611 bonds (distance) P-C4' energy: -87.267 flat angles C4'-P-C4' energy: -106.695 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -122.906 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1430.055315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.055315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.341292 (E_RNA) where: Base-Base interactions energy: -1004.603 where: short stacking energy: -421.803 Base-Backbone interact. energy: -0.165 local terms energy: -435.573105 where: bonds (distance) C4'-P energy: -71.977 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -98.567 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -121.668 Dist. restrs. and SS energy: 10.286 (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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1356.464872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.464872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.052983 (E_RNA) where: Base-Base interactions energy: -972.630 where: short stacking energy: -402.623 Base-Backbone interact. energy: -0.582 local terms energy: -388.841265 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -77.366 flat angles C4'-P-C4' energy: -88.234 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -104.023 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1344.155637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.155637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.836520 (E_RNA) where: Base-Base interactions energy: -955.448 where: short stacking energy: -379.142 Base-Backbone interact. energy: 8.229 local terms energy: -403.617625 where: bonds (distance) C4'-P energy: -75.068 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -84.940 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1262.778260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.778260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.179468 (E_RNA) where: Base-Base interactions energy: -902.166 where: short stacking energy: -396.914 Base-Backbone interact. energy: 0.560 local terms energy: -375.573203 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -71.174 flat angles C4'-P-C4' energy: -88.568 flat angles P-C4'-P energy: -53.125 tors. eta vs tors. theta energy: -102.887 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1185.793460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.793460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.818407 (E_RNA) where: Base-Base interactions energy: -882.260 where: short stacking energy: -355.366 Base-Backbone interact. energy: 5.498 local terms energy: -326.055782 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -67.492 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: 17.025 (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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1165.824227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.824227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.045416 (E_RNA) where: Base-Base interactions energy: -828.340 where: short stacking energy: -348.671 Base-Backbone interact. energy: -0.867 local terms energy: -356.838366 where: bonds (distance) C4'-P energy: -75.005 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -91.824 Dist. restrs. and SS energy: 20.221 (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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1097.321605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.128454 (E_RNA) where: Base-Base interactions energy: -805.188 where: short stacking energy: -326.874 Base-Backbone interact. energy: -2.497 local terms energy: -306.442963 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -79.791 Dist. restrs. and SS energy: 16.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1642.126064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.126064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.617833 (E_RNA) where: Base-Base interactions energy: -1155.247 where: short stacking energy: -481.061 Base-Backbone interact. energy: -1.859 local terms energy: -485.512252 where: bonds (distance) C4'-P energy: -93.435 bonds (distance) P-C4' energy: -86.032 flat angles C4'-P-C4' energy: -94.649 flat angles P-C4'-P energy: -69.371 tors. eta vs tors. theta energy: -142.025 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1541.936969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.936969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.436250 (E_RNA) where: Base-Base interactions energy: -1111.812 where: short stacking energy: -450.033 Base-Backbone interact. energy: -2.649 local terms energy: -430.975253 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -84.195 flat angles C4'-P-C4' energy: -88.416 flat angles P-C4'-P energy: -57.978 tors. eta vs tors. theta energy: -121.537 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1539.398981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.398981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.875877 (E_RNA) where: Base-Base interactions energy: -1094.446 where: short stacking energy: -447.202 Base-Backbone interact. energy: -3.324 local terms energy: -443.105280 where: bonds (distance) C4'-P energy: -72.809 bonds (distance) P-C4' energy: -88.376 flat angles C4'-P-C4' energy: -90.505 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -124.666 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1439.154557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.154557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.564594 (E_RNA) where: Base-Base interactions energy: -1023.866 where: short stacking energy: -428.337 Base-Backbone interact. energy: -2.157 local terms energy: -419.541635 where: bonds (distance) C4'-P energy: -81.195 bonds (distance) P-C4' energy: -76.775 flat angles C4'-P-C4' energy: -85.879 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -113.986 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1383.191527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.191527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.143598 (E_RNA) where: Base-Base interactions energy: -977.855 where: short stacking energy: -402.774 Base-Backbone interact. energy: 0.533 local terms energy: -409.821994 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -94.704 flat angles P-C4'-P energy: -63.201 tors. eta vs tors. theta energy: -109.170 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1320.536825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.536825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.956257 (E_RNA) where: Base-Base interactions energy: -936.151 where: short stacking energy: -376.212 Base-Backbone interact. energy: 8.227 local terms energy: -403.032789 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -80.488 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -61.388 tors. eta vs tors. theta energy: -105.160 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1283.091803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.091803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.442395 (E_RNA) where: Base-Base interactions energy: -912.536 where: short stacking energy: -371.373 Base-Backbone interact. energy: 0.982 local terms energy: -384.887806 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -86.170 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -99.677 Dist. restrs. and SS energy: 13.351 (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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1235.227791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.227791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.308858 (E_RNA) where: Base-Base interactions energy: -874.972 where: short stacking energy: -362.423 Base-Backbone interact. energy: 2.743 local terms energy: -385.080585 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -61.058 tors. eta vs tors. theta energy: -106.442 Dist. restrs. and SS energy: 22.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1187.667165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.667165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.997495 (E_RNA) where: Base-Base interactions energy: -843.459 where: short stacking energy: -345.995 Base-Backbone interact. energy: -0.376 local terms energy: -358.162875 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -87.594 flat angles P-C4'-P energy: -55.345 tors. eta vs tors. theta energy: -88.556 Dist. restrs. and SS energy: 14.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1063.999427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.999427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.133636 (E_RNA) where: Base-Base interactions energy: -753.260 where: short stacking energy: -314.446 Base-Backbone interact. energy: -2.217 local terms energy: -338.655918 where: bonds (distance) C4'-P energy: -75.445 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -75.895 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 30.134 (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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1629.703255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.939543 (E_RNA) where: Base-Base interactions energy: -1157.796 where: short stacking energy: -495.402 Base-Backbone interact. energy: -0.221 local terms energy: -472.922489 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -90.816 flat angles C4'-P-C4' energy: -92.983 flat angles P-C4'-P energy: -72.764 tors. eta vs tors. theta energy: -146.904 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1532.734077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.734077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.321103 (E_RNA) where: Base-Base interactions energy: -1078.846 where: short stacking energy: -450.072 Base-Backbone interact. energy: -1.474 local terms energy: -457.001359 where: bonds (distance) C4'-P energy: -85.094 bonds (distance) P-C4' energy: -76.332 flat angles C4'-P-C4' energy: -100.871 flat angles P-C4'-P energy: -61.930 tors. eta vs tors. theta energy: -132.775 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1529.139802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.139802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.617737 (E_RNA) where: Base-Base interactions energy: -1079.459 where: short stacking energy: -439.770 Base-Backbone interact. energy: -1.350 local terms energy: -449.808915 where: bonds (distance) C4'-P energy: -82.792 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -100.097 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -130.075 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1417.297724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.297724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.405408 (E_RNA) where: Base-Base interactions energy: -1039.101 where: short stacking energy: -422.021 Base-Backbone interact. energy: -0.846 local terms energy: -388.458530 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -80.116 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -119.116 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1374.903861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.903861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.060951 (E_RNA) where: Base-Base interactions energy: -987.619 where: short stacking energy: -398.146 Base-Backbone interact. energy: 1.351 local terms energy: -393.792790 where: bonds (distance) C4'-P energy: -77.900 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -86.134 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -113.105 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1320.412377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.412377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.570243 (E_RNA) where: Base-Base interactions energy: -949.965 where: short stacking energy: -397.543 Base-Backbone interact. energy: -1.046 local terms energy: -375.559327 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -76.854 flat angles C4'-P-C4' energy: -87.220 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -101.449 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1232.240488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.240488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.880286 (E_RNA) where: Base-Base interactions energy: -884.140 where: short stacking energy: -354.264 Base-Backbone interact. energy: 1.936 local terms energy: -367.676164 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -86.914 flat angles P-C4'-P energy: -57.961 tors. eta vs tors. theta energy: -97.495 Dist. restrs. and SS energy: 17.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1208.164458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.164458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.955434 (E_RNA) where: Base-Base interactions energy: -882.568 where: short stacking energy: -375.383 Base-Backbone interact. energy: 5.568 local terms energy: -349.955074 where: bonds (distance) C4'-P energy: -69.811 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -93.110 Dist. restrs. and SS energy: 18.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1183.384992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.960145 (E_RNA) where: Base-Base interactions energy: -840.014 where: short stacking energy: -337.716 Base-Backbone interact. energy: 2.353 local terms energy: -358.299311 where: bonds (distance) C4'-P energy: -77.157 bonds (distance) P-C4' energy: -79.026 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -89.228 Dist. restrs. and SS energy: 12.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1025.495276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.495276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.873417 (E_RNA) where: Base-Base interactions energy: -742.501 where: short stacking energy: -280.375 Base-Backbone interact. energy: -1.090 local terms energy: -310.282210 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 28.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1633.972251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.972251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.702369 (E_RNA) where: Base-Base interactions energy: -1167.346 where: short stacking energy: -473.911 Base-Backbone interact. energy: -0.580 local terms energy: -467.776829 where: bonds (distance) C4'-P energy: -85.580 bonds (distance) P-C4' energy: -82.606 flat angles C4'-P-C4' energy: -94.817 flat angles P-C4'-P energy: -66.615 tors. eta vs tors. theta energy: -138.160 Dist. restrs. and SS energy: 1.730 (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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1529.002515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.002515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.540892 (E_RNA) where: Base-Base interactions energy: -1085.596 where: short stacking energy: -449.774 Base-Backbone interact. energy: -0.965 local terms energy: -445.979771 where: bonds (distance) C4'-P energy: -79.329 bonds (distance) P-C4' energy: -77.498 flat angles C4'-P-C4' energy: -95.018 flat angles P-C4'-P energy: -66.823 tors. eta vs tors. theta energy: -127.312 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1524.546878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.546878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.396737 (E_RNA) where: Base-Base interactions energy: -1085.065 where: short stacking energy: -445.165 Base-Backbone interact. energy: -3.661 local terms energy: -437.671528 where: bonds (distance) C4'-P energy: -79.192 bonds (distance) P-C4' energy: -80.079 flat angles C4'-P-C4' energy: -85.727 flat angles P-C4'-P energy: -63.583 tors. eta vs tors. theta energy: -129.090 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1411.342833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.342833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.557828 (E_RNA) where: Base-Base interactions energy: -1000.629 where: short stacking energy: -394.192 Base-Backbone interact. energy: 3.452 local terms energy: -425.380722 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -81.575 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -62.689 tors. eta vs tors. theta energy: -114.720 Dist. restrs. and SS energy: 11.215 (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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1387.391716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.391716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.101701 (E_RNA) where: Base-Base interactions energy: -984.320 where: short stacking energy: -401.314 Base-Backbone interact. energy: 1.188 local terms energy: -412.970166 where: bonds (distance) C4'-P energy: -76.824 bonds (distance) P-C4' energy: -83.429 flat angles C4'-P-C4' energy: -93.642 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -106.798 Dist. restrs. and SS energy: 8.710 (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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1343.381376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.381376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.641635 (E_RNA) where: Base-Base interactions energy: -957.494 where: short stacking energy: -382.094 Base-Backbone interact. energy: 7.636 local terms energy: -402.784135 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -109.151 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1272.685949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.685949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.901544 (E_RNA) where: Base-Base interactions energy: -906.438 where: short stacking energy: -371.129 Base-Backbone interact. energy: -0.441 local terms energy: -382.022414 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -84.098 flat angles C4'-P-C4' energy: -78.974 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: 16.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1218.923999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.923999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.931130 (E_RNA) where: Base-Base interactions energy: -881.102 where: short stacking energy: -355.248 Base-Backbone interact. energy: 3.499 local terms energy: -352.327532 where: bonds (distance) C4'-P energy: -75.274 bonds (distance) P-C4' energy: -70.924 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1199.110913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.110913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.398313 (E_RNA) where: Base-Base interactions energy: -854.028 where: short stacking energy: -365.793 Base-Backbone interact. energy: -2.233 local terms energy: -359.137238 where: bonds (distance) C4'-P energy: -72.935 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -73.823 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: 16.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1039.695736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.695736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.377039 (E_RNA) where: Base-Base interactions energy: -764.111 where: short stacking energy: -294.478 Base-Backbone interact. energy: -0.970 local terms energy: -291.295888 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: 16.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1617.905527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.937533 (E_RNA) where: Base-Base interactions energy: -1151.144 where: short stacking energy: -476.562 Base-Backbone interact. energy: -2.089 local terms energy: -465.704796 where: bonds (distance) C4'-P energy: -81.962 bonds (distance) P-C4' energy: -85.941 flat angles C4'-P-C4' energy: -97.295 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -140.832 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: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1518.491762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.491762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.737696 (E_RNA) where: Base-Base interactions energy: -1062.961 where: short stacking energy: -436.820 Base-Backbone interact. energy: -1.360 local terms energy: -459.416466 where: bonds (distance) C4'-P energy: -83.880 bonds (distance) P-C4' energy: -81.916 flat angles C4'-P-C4' energy: -101.674 flat angles P-C4'-P energy: -68.037 tors. eta vs tors. theta energy: -123.911 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: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1512.533181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.533181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.693453 (E_RNA) where: Base-Base interactions energy: -1064.812 where: short stacking energy: -444.620 Base-Backbone interact. energy: 2.225 local terms energy: -451.106606 where: bonds (distance) C4'-P energy: -87.908 bonds (distance) P-C4' energy: -80.562 flat angles C4'-P-C4' energy: -87.741 flat angles P-C4'-P energy: -66.788 tors. eta vs tors. theta energy: -128.108 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1402.504730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.504730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.206793 (E_RNA) where: Base-Base interactions energy: -1002.787 where: short stacking energy: -406.776 Base-Backbone interact. energy: -0.632 local terms energy: -408.787418 where: bonds (distance) C4'-P energy: -74.836 bonds (distance) P-C4' energy: -69.029 flat angles C4'-P-C4' energy: -88.187 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -123.366 Dist. restrs. and SS energy: 9.702 (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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1373.020684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.020684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.777119 (E_RNA) where: Base-Base interactions energy: -998.596 where: short stacking energy: -403.307 Base-Backbone interact. energy: 12.034 local terms energy: -391.215773 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -84.985 flat angles P-C4'-P energy: -52.294 tors. eta vs tors. theta energy: -112.180 Dist. restrs. and SS energy: 4.756 (S_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: 100 Temperature: 1.150000 Total energy: -1369.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.772166 (E_RNA) where: Base-Base interactions energy: -983.601 where: short stacking energy: -401.071 Base-Backbone interact. energy: 6.660 local terms energy: -398.831738 where: bonds (distance) C4'-P energy: -66.394 bonds (distance) P-C4' energy: -84.256 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -56.397 tors. eta vs tors. theta energy: -107.653 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1311.372281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.372281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.921049 (E_RNA) where: Base-Base interactions energy: -935.418 where: short stacking energy: -381.392 Base-Backbone interact. energy: 0.512 local terms energy: -385.014792 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -89.907 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -112.146 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1224.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.690095 (E_RNA) where: Base-Base interactions energy: -868.215 where: short stacking energy: -351.887 Base-Backbone interact. energy: -2.352 local terms energy: -378.122532 where: bonds (distance) C4'-P energy: -67.824 bonds (distance) P-C4' energy: -81.171 flat angles C4'-P-C4' energy: -83.277 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -94.445 Dist. restrs. and SS energy: 24.210 (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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1172.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.191155 (E_RNA) where: Base-Base interactions energy: -846.138 where: short stacking energy: -349.609 Base-Backbone interact. energy: 1.811 local terms energy: -349.864270 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -94.380 Dist. restrs. and SS energy: 21.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1138.121833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.121833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.281076 (E_RNA) where: Base-Base interactions energy: -834.251 where: short stacking energy: -351.097 Base-Backbone interact. energy: -1.915 local terms energy: -319.115421 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -70.271 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -96.643 Dist. restrs. and SS energy: 17.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1620.360729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.360729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.911290 (E_RNA) where: Base-Base interactions energy: -1150.226 where: short stacking energy: -458.450 Base-Backbone interact. energy: -0.286 local terms energy: -471.399766 where: bonds (distance) C4'-P energy: -91.201 bonds (distance) P-C4' energy: -77.607 flat angles C4'-P-C4' energy: -95.682 flat angles P-C4'-P energy: -72.110 tors. eta vs tors. theta energy: -134.800 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1556.845897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.845897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.290546 (E_RNA) where: Base-Base interactions energy: -1100.849 where: short stacking energy: -440.447 Base-Backbone interact. energy: -1.666 local terms energy: -461.775496 where: bonds (distance) C4'-P energy: -79.572 bonds (distance) P-C4' energy: -89.051 flat angles C4'-P-C4' energy: -93.505 flat angles P-C4'-P energy: -74.781 tors. eta vs tors. theta energy: -124.866 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1509.592954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.592954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.459422 (E_RNA) where: Base-Base interactions energy: -1073.033 where: short stacking energy: -425.084 Base-Backbone interact. energy: -1.412 local terms energy: -436.014187 where: bonds (distance) C4'-P energy: -84.540 bonds (distance) P-C4' energy: -91.352 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -118.361 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1426.284050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.284050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.749299 (E_RNA) where: Base-Base interactions energy: -1011.785 where: short stacking energy: -409.496 Base-Backbone interact. energy: -1.105 local terms energy: -419.859503 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -89.455 flat angles C4'-P-C4' energy: -85.402 flat angles P-C4'-P energy: -65.707 tors. eta vs tors. theta energy: -110.837 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1410.996828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.996828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.921591 (E_RNA) where: Base-Base interactions energy: -1017.698 where: short stacking energy: -415.128 Base-Backbone interact. energy: -1.080 local terms energy: -401.143941 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -85.881 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -116.073 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1364.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.879101 (E_RNA) where: Base-Base interactions energy: -970.293 where: short stacking energy: -393.760 Base-Backbone interact. energy: -3.836 local terms energy: -398.750276 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -85.063 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -111.724 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1303.686877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.686877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.703222 (E_RNA) where: Base-Base interactions energy: -931.916 where: short stacking energy: -377.183 Base-Backbone interact. energy: 3.565 local terms energy: -385.352232 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -82.184 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -60.859 tors. eta vs tors. theta energy: -94.323 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1184.036976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.036976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.338622 (E_RNA) where: Base-Base interactions energy: -856.008 where: short stacking energy: -334.249 Base-Backbone interact. energy: 0.210 local terms energy: -344.540116 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -74.473 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: 16.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1193.998342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.998342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.137448 (E_RNA) where: Base-Base interactions energy: -839.034 where: short stacking energy: -356.488 Base-Backbone interact. energy: -4.121 local terms energy: -364.982896 where: bonds (distance) C4'-P energy: -80.254 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -93.969 Dist. restrs. and SS energy: 14.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1113.085435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.085435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.143551 (E_RNA) where: Base-Base interactions energy: -802.722 where: short stacking energy: -324.400 Base-Backbone interact. energy: 2.909 local terms energy: -338.330214 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -79.352 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: 25.058 (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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1615.657125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.657125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.078162 (E_RNA) where: Base-Base interactions energy: -1145.239 where: short stacking energy: -460.362 Base-Backbone interact. energy: -0.943 local terms energy: -470.896098 where: bonds (distance) C4'-P energy: -88.283 bonds (distance) P-C4' energy: -81.088 flat angles C4'-P-C4' energy: -92.789 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -146.552 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1523.521520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.521520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.745724 (E_RNA) where: Base-Base interactions energy: -1074.090 where: short stacking energy: -460.367 Base-Backbone interact. energy: -0.684 local terms energy: -451.971250 where: bonds (distance) C4'-P energy: -76.151 bonds (distance) P-C4' energy: -79.372 flat angles C4'-P-C4' energy: -95.918 flat angles P-C4'-P energy: -75.973 tors. eta vs tors. theta energy: -124.557 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1529.265313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.265313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.991167 (E_RNA) where: Base-Base interactions energy: -1088.091 where: short stacking energy: -454.620 Base-Backbone interact. energy: -2.440 local terms energy: -439.460815 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -73.953 flat angles C4'-P-C4' energy: -93.819 flat angles P-C4'-P energy: -65.770 tors. eta vs tors. theta energy: -133.544 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1396.544484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.544484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.025352 (E_RNA) where: Base-Base interactions energy: -990.902 where: short stacking energy: -403.272 Base-Backbone interact. energy: 1.843 local terms energy: -411.965684 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -84.987 flat angles C4'-P-C4' energy: -92.613 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -108.224 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1371.153269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.153269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.652105 (E_RNA) where: Base-Base interactions energy: -969.717 where: short stacking energy: -404.522 Base-Backbone interact. energy: 2.558 local terms energy: -413.493085 where: bonds (distance) C4'-P energy: -72.802 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -98.179 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -123.288 Dist. restrs. and SS energy: 9.499 (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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1344.612797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.612797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.839248 (E_RNA) where: Base-Base interactions energy: -935.224 where: short stacking energy: -386.286 Base-Backbone interact. energy: 0.190 local terms energy: -416.804962 where: bonds (distance) C4'-P energy: -71.451 bonds (distance) P-C4' energy: -76.773 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -70.717 tors. eta vs tors. theta energy: -113.108 Dist. restrs. and SS energy: 7.226 (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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1293.559294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.559294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.041055 (E_RNA) where: Base-Base interactions energy: -923.864 where: short stacking energy: -368.601 Base-Backbone interact. energy: 3.660 local terms energy: -381.836508 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -75.633 flat angles C4'-P-C4' energy: -84.511 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -100.563 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1180.902153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.902153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.666181 (E_RNA) where: Base-Base interactions energy: -858.523 where: short stacking energy: -345.016 Base-Backbone interact. energy: -0.028 local terms energy: -340.114292 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -95.441 Dist. restrs. and SS energy: 17.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1191.337248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.337248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.090060 (E_RNA) where: Base-Base interactions energy: -875.611 where: short stacking energy: -350.548 Base-Backbone interact. energy: -0.506 local terms energy: -337.972737 where: bonds (distance) C4'-P energy: -69.115 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -80.656 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -99.746 Dist. restrs. and SS energy: 22.753 (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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1106.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.260116 (E_RNA) where: Base-Base interactions energy: -788.197 where: short stacking energy: -319.141 Base-Backbone interact. energy: -4.344 local terms energy: -333.719388 where: bonds (distance) C4'-P energy: -69.993 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -51.324 tors. eta vs tors. theta energy: -86.804 Dist. restrs. and SS energy: 19.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1621.032188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.032188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.661760 (E_RNA) where: Base-Base interactions energy: -1153.205 where: short stacking energy: -473.003 Base-Backbone interact. energy: -1.274 local terms energy: -468.183357 where: bonds (distance) C4'-P energy: -89.899 bonds (distance) P-C4' energy: -82.586 flat angles C4'-P-C4' energy: -93.515 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -141.309 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1519.556278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.556278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.700239 (E_RNA) where: Base-Base interactions energy: -1102.170 where: short stacking energy: -446.315 Base-Backbone interact. energy: -0.088 local terms energy: -419.442853 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -73.902 flat angles C4'-P-C4' energy: -92.150 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -128.467 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1521.744884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.744884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.994641 (E_RNA) where: Base-Base interactions energy: -1082.159 where: short stacking energy: -451.788 Base-Backbone interact. energy: -1.014 local terms energy: -440.820839 where: bonds (distance) C4'-P energy: -83.985 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -95.729 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -123.988 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1435.505287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.505287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.611605 (E_RNA) where: Base-Base interactions energy: -1044.486 where: short stacking energy: -428.632 Base-Backbone interact. energy: 5.371 local terms energy: -401.496744 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -78.854 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -64.605 tors. eta vs tors. theta energy: -118.476 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1384.936265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.936265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.569223 (E_RNA) where: Base-Base interactions energy: -998.939 where: short stacking energy: -417.725 Base-Backbone interact. energy: 6.331 local terms energy: -402.961875 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -93.721 flat angles P-C4'-P energy: -58.164 tors. eta vs tors. theta energy: -115.202 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1345.589314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.589314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.644170 (E_RNA) where: Base-Base interactions energy: -956.415 where: short stacking energy: -371.651 Base-Backbone interact. energy: -2.177 local terms energy: -392.052811 where: bonds (distance) C4'-P energy: -83.635 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -80.875 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -106.571 Dist. restrs. and SS energy: 5.055 (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: 103 Temperature: 1.200000 Total energy: -1284.857485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.857485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.019462 (E_RNA) where: Base-Base interactions energy: -914.749 where: short stacking energy: -401.256 Base-Backbone interact. energy: 3.025 local terms energy: -382.294494 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -112.368 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1246.342075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.342075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.784954 (E_RNA) where: Base-Base interactions energy: -897.300 where: short stacking energy: -378.905 Base-Backbone interact. energy: -2.253 local terms energy: -370.231296 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -114.380 Dist. restrs. and SS energy: 23.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1179.540235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.540235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.693760 (E_RNA) where: Base-Base interactions energy: -835.884 where: short stacking energy: -336.491 Base-Backbone interact. energy: -1.324 local terms energy: -357.486460 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -78.563 flat angles C4'-P-C4' energy: -72.788 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -98.965 Dist. restrs. and SS energy: 15.154 (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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1099.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.813444 (E_RNA) where: Base-Base interactions energy: -803.759 where: short stacking energy: -332.191 Base-Backbone interact. energy: 4.244 local terms energy: -329.298451 where: bonds (distance) C4'-P energy: -70.712 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -64.718 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -91.634 Dist. restrs. and SS energy: 28.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1623.389871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.389871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.217279 (E_RNA) where: Base-Base interactions energy: -1157.127 where: short stacking energy: -459.421 Base-Backbone interact. energy: 0.090 local terms energy: -467.180454 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -89.044 flat angles C4'-P-C4' energy: -89.274 flat angles P-C4'-P energy: -68.551 tors. eta vs tors. theta energy: -147.452 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1529.274371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.274371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.982083 (E_RNA) where: Base-Base interactions energy: -1077.847 where: short stacking energy: -426.484 Base-Backbone interact. energy: -0.146 local terms energy: -452.989251 where: bonds (distance) C4'-P energy: -87.241 bonds (distance) P-C4' energy: -81.990 flat angles C4'-P-C4' energy: -92.034 flat angles P-C4'-P energy: -69.023 tors. eta vs tors. theta energy: -122.702 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1510.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.171494 (E_RNA) where: Base-Base interactions energy: -1064.566 where: short stacking energy: -453.251 Base-Backbone interact. energy: -1.250 local terms energy: -446.354697 where: bonds (distance) C4'-P energy: -79.956 bonds (distance) P-C4' energy: -76.970 flat angles C4'-P-C4' energy: -90.195 flat angles P-C4'-P energy: -67.736 tors. eta vs tors. theta energy: -131.498 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1404.408646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.408646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.592629 (E_RNA) where: Base-Base interactions energy: -986.985 where: short stacking energy: -398.342 Base-Backbone interact. energy: 8.172 local terms energy: -431.780420 where: bonds (distance) C4'-P energy: -76.319 bonds (distance) P-C4' energy: -82.942 flat angles C4'-P-C4' energy: -98.430 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -109.900 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1378.215815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.215815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.339078 (E_RNA) where: Base-Base interactions energy: -964.553 where: short stacking energy: -391.204 Base-Backbone interact. energy: -2.484 local terms energy: -418.301579 where: bonds (distance) C4'-P energy: -77.149 bonds (distance) P-C4' energy: -79.395 flat angles C4'-P-C4' energy: -94.943 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -106.873 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1366.163149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.163149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.406038 (E_RNA) where: Base-Base interactions energy: -977.937 where: short stacking energy: -378.159 Base-Backbone interact. energy: 14.408 local terms energy: -409.876829 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -70.611 flat angles C4'-P-C4' energy: -87.926 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -115.447 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1307.040831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.867678 (E_RNA) where: Base-Base interactions energy: -925.527 where: short stacking energy: -368.593 Base-Backbone interact. energy: -0.331 local terms energy: -390.009177 where: bonds (distance) C4'-P energy: -74.822 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -82.534 flat angles P-C4'-P energy: -65.478 tors. eta vs tors. theta energy: -102.796 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1239.553608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.553608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.854160 (E_RNA) where: Base-Base interactions energy: -885.514 where: short stacking energy: -346.711 Base-Backbone interact. energy: 8.149 local terms energy: -382.489589 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -78.999 flat angles C4'-P-C4' energy: -86.084 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -101.832 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1137.297234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.297234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.743238 (E_RNA) where: Base-Base interactions energy: -791.591 where: short stacking energy: -305.381 Base-Backbone interact. energy: -3.103 local terms energy: -357.049477 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -86.076 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -90.880 Dist. restrs. and SS energy: 14.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1062.106919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.106919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.777629 (E_RNA) where: Base-Base interactions energy: -767.597 where: short stacking energy: -319.595 Base-Backbone interact. energy: -1.077 local terms energy: -319.103075 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: 25.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1631.389288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.389288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.540889 (E_RNA) where: Base-Base interactions energy: -1154.407 where: short stacking energy: -477.620 Base-Backbone interact. energy: 5.897 local terms energy: -484.031170 where: bonds (distance) C4'-P energy: -78.770 bonds (distance) P-C4' energy: -78.964 flat angles C4'-P-C4' energy: -104.862 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -147.162 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1539.204732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.204732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.283423 (E_RNA) where: Base-Base interactions energy: -1077.495 where: short stacking energy: -455.515 Base-Backbone interact. energy: -0.981 local terms energy: -461.807286 where: bonds (distance) C4'-P energy: -89.086 bonds (distance) P-C4' energy: -81.756 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -65.672 tors. eta vs tors. theta energy: -134.920 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1518.193344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.193344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.759218 (E_RNA) where: Base-Base interactions energy: -1064.640 where: short stacking energy: -432.521 Base-Backbone interact. energy: -1.792 local terms energy: -455.326920 where: bonds (distance) C4'-P energy: -86.389 bonds (distance) P-C4' energy: -90.526 flat angles C4'-P-C4' energy: -87.316 flat angles P-C4'-P energy: -69.709 tors. eta vs tors. theta energy: -121.386 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1423.207265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.207265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.646908 (E_RNA) where: Base-Base interactions energy: -1010.016 where: short stacking energy: -403.402 Base-Backbone interact. energy: 6.557 local terms energy: -425.188059 where: bonds (distance) C4'-P energy: -68.926 bonds (distance) P-C4' energy: -82.957 flat angles C4'-P-C4' energy: -94.312 flat angles P-C4'-P energy: -58.852 tors. eta vs tors. theta energy: -120.142 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1386.475430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.475430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.101818 (E_RNA) where: Base-Base interactions energy: -996.402 where: short stacking energy: -404.553 Base-Backbone interact. energy: 0.792 local terms energy: -396.491862 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -85.693 flat angles C4'-P-C4' energy: -88.623 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -99.917 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1356.138320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.138320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.044946 (E_RNA) where: Base-Base interactions energy: -985.988 where: short stacking energy: -391.869 Base-Backbone interact. energy: 14.185 local terms energy: -391.241811 where: bonds (distance) C4'-P energy: -74.783 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -77.137 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -109.982 Dist. restrs. and SS energy: 6.907 (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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1307.243038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.243038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.808368 (E_RNA) where: Base-Base interactions energy: -918.321 where: short stacking energy: -403.951 Base-Backbone interact. energy: -0.824 local terms energy: -407.663240 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -95.331 flat angles P-C4'-P energy: -62.644 tors. eta vs tors. theta energy: -112.113 Dist. restrs. and SS energy: 19.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1195.567509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.567509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.504768 (E_RNA) where: Base-Base interactions energy: -827.616 where: short stacking energy: -325.303 Base-Backbone interact. energy: -1.818 local terms energy: -380.070787 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -81.136 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -98.869 Dist. restrs. and SS energy: 13.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1200.797196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.797196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.056100 (E_RNA) where: Base-Base interactions energy: -851.848 where: short stacking energy: -341.383 Base-Backbone interact. energy: 1.685 local terms energy: -363.893487 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -78.459 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: 13.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1105.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.289963 (E_RNA) where: Base-Base interactions energy: -768.839 where: short stacking energy: -316.656 Base-Backbone interact. energy: -0.543 local terms energy: -358.908165 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -79.126 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -93.368 Dist. restrs. and SS energy: 22.949 (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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1638.065430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.065430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.987429 (E_RNA) where: Base-Base interactions energy: -1150.728 where: short stacking energy: -467.194 Base-Backbone interact. energy: 5.499 local terms energy: -493.757910 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -98.228 flat angles C4'-P-C4' energy: -98.056 flat angles P-C4'-P energy: -76.928 tors. eta vs tors. theta energy: -141.957 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1561.122459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.122459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.712985 (E_RNA) where: Base-Base interactions energy: -1097.683 where: short stacking energy: -450.262 Base-Backbone interact. energy: -1.581 local terms energy: -463.448628 where: bonds (distance) C4'-P energy: -83.602 bonds (distance) P-C4' energy: -89.723 flat angles C4'-P-C4' energy: -86.589 flat angles P-C4'-P energy: -67.106 tors. eta vs tors. theta energy: -136.428 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1514.785029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.785029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.931882 (E_RNA) where: Base-Base interactions energy: -1077.800 where: short stacking energy: -441.002 Base-Backbone interact. energy: -1.134 local terms energy: -439.998515 where: bonds (distance) C4'-P energy: -80.143 bonds (distance) P-C4' energy: -79.644 flat angles C4'-P-C4' energy: -93.507 flat angles P-C4'-P energy: -66.779 tors. eta vs tors. theta energy: -119.925 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1421.513497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.513497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.507892 (E_RNA) where: Base-Base interactions energy: -1011.934 where: short stacking energy: -427.557 Base-Backbone interact. energy: 4.851 local terms energy: -420.425151 where: bonds (distance) C4'-P energy: -69.826 bonds (distance) P-C4' energy: -83.491 flat angles C4'-P-C4' energy: -89.984 flat angles P-C4'-P energy: -62.014 tors. eta vs tors. theta energy: -115.109 Dist. restrs. and SS energy: 5.994 (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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1359.083462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.083462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.335920 (E_RNA) where: Base-Base interactions energy: -957.999 where: short stacking energy: -402.034 Base-Backbone interact. energy: 4.912 local terms energy: -416.248947 where: bonds (distance) C4'-P energy: -84.115 bonds (distance) P-C4' energy: -79.352 flat angles C4'-P-C4' energy: -86.566 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -111.792 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1345.994175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.994175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.007319 (E_RNA) where: Base-Base interactions energy: -950.955 where: short stacking energy: -398.252 Base-Backbone interact. energy: 1.249 local terms energy: -401.300849 where: bonds (distance) C4'-P energy: -71.843 bonds (distance) P-C4' energy: -71.957 flat angles C4'-P-C4' energy: -93.061 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -102.514 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1304.808571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.808571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.314564 (E_RNA) where: Base-Base interactions energy: -900.537 where: short stacking energy: -363.792 Base-Backbone interact. energy: 0.659 local terms energy: -411.436769 where: bonds (distance) C4'-P energy: -72.257 bonds (distance) P-C4' energy: -79.895 flat angles C4'-P-C4' energy: -90.009 flat angles P-C4'-P energy: -66.102 tors. eta vs tors. theta energy: -103.174 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1189.938773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.938773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.020075 (E_RNA) where: Base-Base interactions energy: -859.861 where: short stacking energy: -351.773 Base-Backbone interact. energy: 0.450 local terms energy: -349.609429 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -80.406 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -93.718 Dist. restrs. and SS energy: 19.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1260.036687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.036687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.472253 (E_RNA) where: Base-Base interactions energy: -905.655 where: short stacking energy: -371.625 Base-Backbone interact. energy: -2.104 local terms energy: -366.712716 where: bonds (distance) C4'-P energy: -76.322 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -71.899 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -106.087 Dist. restrs. and SS energy: 14.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1107.557714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.557714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.431514 (E_RNA) where: Base-Base interactions energy: -804.733 where: short stacking energy: -327.404 Base-Backbone interact. energy: 1.704 local terms energy: -328.402677 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -80.254 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -90.206 Dist. restrs. and SS energy: 23.874 (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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1614.036277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.036277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.147108 (E_RNA) where: Base-Base interactions energy: -1137.199 where: short stacking energy: -457.446 Base-Backbone interact. energy: 5.235 local terms energy: -483.183437 where: bonds (distance) C4'-P energy: -83.236 bonds (distance) P-C4' energy: -81.946 flat angles C4'-P-C4' energy: -102.433 flat angles P-C4'-P energy: -72.345 tors. eta vs tors. theta energy: -143.223 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1552.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.821888 (E_RNA) where: Base-Base interactions energy: -1110.135 where: short stacking energy: -453.757 Base-Backbone interact. energy: -1.827 local terms energy: -441.859580 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -81.562 flat angles C4'-P-C4' energy: -93.121 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -130.531 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1543.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.970718 (E_RNA) where: Base-Base interactions energy: -1090.644 where: short stacking energy: -447.010 Base-Backbone interact. energy: -1.191 local terms energy: -453.135426 where: bonds (distance) C4'-P energy: -77.588 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -99.148 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -135.161 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: 107 Temperature: 1.050000 Total energy: -1402.026558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.026558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.844539 (E_RNA) where: Base-Base interactions energy: -996.985 where: short stacking energy: -412.693 Base-Backbone interact. energy: 5.320 local terms energy: -414.179375 where: bonds (distance) C4'-P energy: -79.816 bonds (distance) P-C4' energy: -77.490 flat angles C4'-P-C4' energy: -76.313 flat angles P-C4'-P energy: -65.068 tors. eta vs tors. theta energy: -115.492 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1344.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.064544 (E_RNA) where: Base-Base interactions energy: -953.549 where: short stacking energy: -383.880 Base-Backbone interact. energy: 6.595 local terms energy: -405.110644 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -83.185 flat angles C4'-P-C4' energy: -89.136 flat angles P-C4'-P energy: -64.215 tors. eta vs tors. theta energy: -102.581 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1321.809191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.809191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.457102 (E_RNA) where: Base-Base interactions energy: -926.344 where: short stacking energy: -383.846 Base-Backbone interact. energy: 4.578 local terms energy: -408.691001 where: bonds (distance) C4'-P energy: -76.976 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -86.131 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -111.254 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1277.701586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.701586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.548523 (E_RNA) where: Base-Base interactions energy: -889.705 where: short stacking energy: -366.189 Base-Backbone interact. energy: -0.741 local terms energy: -400.102496 where: bonds (distance) C4'-P energy: -72.892 bonds (distance) P-C4' energy: -91.810 flat angles C4'-P-C4' energy: -81.525 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -104.154 Dist. restrs. and SS energy: 12.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1247.803589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.803589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.090651 (E_RNA) where: Base-Base interactions energy: -894.749 where: short stacking energy: -371.259 Base-Backbone interact. energy: -2.354 local terms energy: -360.988246 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -69.271 flat angles C4'-P-C4' energy: -74.687 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -105.415 Dist. restrs. and SS energy: 10.287 (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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1129.215557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.215557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.050480 (E_RNA) where: Base-Base interactions energy: -811.016 where: short stacking energy: -329.794 Base-Backbone interact. energy: -0.425 local terms energy: -335.610192 where: bonds (distance) C4'-P energy: -68.944 bonds (distance) P-C4' energy: -73.378 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: 17.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1119.637789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.637789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.582249 (E_RNA) where: Base-Base interactions energy: -824.836 where: short stacking energy: -321.025 Base-Backbone interact. energy: 0.345 local terms energy: -308.090758 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -71.083 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -79.790 Dist. restrs. and SS energy: 12.944 (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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1614.794437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.794437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.233621 (E_RNA) where: Base-Base interactions energy: -1144.718 where: short stacking energy: -461.707 Base-Backbone interact. energy: 7.147 local terms energy: -478.662738 where: bonds (distance) C4'-P energy: -80.342 bonds (distance) P-C4' energy: -89.537 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -75.619 tors. eta vs tors. theta energy: -140.480 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1588.288758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.288758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.008476 (E_RNA) where: Base-Base interactions energy: -1125.719 where: short stacking energy: -460.469 Base-Backbone interact. energy: -2.986 local terms energy: -460.303564 where: bonds (distance) C4'-P energy: -80.309 bonds (distance) P-C4' energy: -86.104 flat angles C4'-P-C4' energy: -97.852 flat angles P-C4'-P energy: -57.380 tors. eta vs tors. theta energy: -138.659 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1543.271835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.271835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.551158 (E_RNA) where: Base-Base interactions energy: -1105.877 where: short stacking energy: -465.996 Base-Backbone interact. energy: 1.094 local terms energy: -440.767887 where: bonds (distance) C4'-P energy: -77.206 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -87.383 flat angles P-C4'-P energy: -61.723 tors. eta vs tors. theta energy: -130.737 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1421.761529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.761529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.377019 (E_RNA) where: Base-Base interactions energy: -999.276 where: short stacking energy: -399.942 Base-Backbone interact. energy: 6.463 local terms energy: -438.563588 where: bonds (distance) C4'-P energy: -91.912 bonds (distance) P-C4' energy: -88.498 flat angles C4'-P-C4' energy: -92.666 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -110.362 Dist. restrs. and SS energy: 9.615 (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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1345.468228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.468228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.980463 (E_RNA) where: Base-Base interactions energy: -935.209 where: short stacking energy: -402.435 Base-Backbone interact. energy: -1.579 local terms energy: -422.192701 where: bonds (distance) C4'-P energy: -72.532 bonds (distance) P-C4' energy: -87.216 flat angles C4'-P-C4' energy: -94.562 flat angles P-C4'-P energy: -60.179 tors. eta vs tors. theta energy: -107.704 Dist. restrs. and SS energy: 13.512 (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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1355.976123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.976123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.515940 (E_RNA) where: Base-Base interactions energy: -949.125 where: short stacking energy: -407.516 Base-Backbone interact. energy: 2.889 local terms energy: -425.279842 where: bonds (distance) C4'-P energy: -76.280 bonds (distance) P-C4' energy: -82.162 flat angles C4'-P-C4' energy: -92.320 flat angles P-C4'-P energy: -60.618 tors. eta vs tors. theta energy: -113.900 Dist. restrs. and SS energy: 15.540 (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: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1263.914190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.914190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.590904 (E_RNA) where: Base-Base interactions energy: -918.651 where: short stacking energy: -373.951 Base-Backbone interact. energy: 0.038 local terms energy: -357.978117 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -111.008 Dist. restrs. and SS energy: 12.677 (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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1274.933082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.933082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.565161 (E_RNA) where: Base-Base interactions energy: -917.119 where: short stacking energy: -355.042 Base-Backbone interact. energy: -1.208 local terms energy: -365.237839 where: bonds (distance) C4'-P energy: -82.852 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -83.701 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -88.550 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1140.662637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.662637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.687499 (E_RNA) where: Base-Base interactions energy: -822.169 where: short stacking energy: -325.555 Base-Backbone interact. energy: -1.577 local terms energy: -333.941560 where: bonds (distance) C4'-P energy: -72.565 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -79.845 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: 17.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1096.053233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.053233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.772151 (E_RNA) where: Base-Base interactions energy: -804.682 where: short stacking energy: -326.804 Base-Backbone interact. energy: 3.760 local terms energy: -317.849869 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: 22.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1642.485124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.485124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.526942 (E_RNA) where: Base-Base interactions energy: -1146.564 where: short stacking energy: -479.902 Base-Backbone interact. energy: -0.696 local terms energy: -496.266447 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -90.948 flat angles C4'-P-C4' energy: -97.646 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -148.844 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1569.285065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.285065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.823824 (E_RNA) where: Base-Base interactions energy: -1110.935 where: short stacking energy: -466.757 Base-Backbone interact. energy: -2.565 local terms energy: -456.323296 where: bonds (distance) C4'-P energy: -76.845 bonds (distance) P-C4' energy: -74.990 flat angles C4'-P-C4' energy: -107.671 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -141.504 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1536.540160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.540160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.482134 (E_RNA) where: Base-Base interactions energy: -1094.465 where: short stacking energy: -470.109 Base-Backbone interact. energy: -2.332 local terms energy: -441.685452 where: bonds (distance) C4'-P energy: -68.466 bonds (distance) P-C4' energy: -86.323 flat angles C4'-P-C4' energy: -89.045 flat angles P-C4'-P energy: -66.967 tors. eta vs tors. theta energy: -130.885 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1355.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.355764 (E_RNA) where: Base-Base interactions energy: -973.948 where: short stacking energy: -408.180 Base-Backbone interact. energy: 8.271 local terms energy: -401.678383 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -79.606 flat angles C4'-P-C4' energy: -87.364 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -107.987 Dist. restrs. and SS energy: 11.868 (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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1385.914660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.914660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.919291 (E_RNA) where: Base-Base interactions energy: -975.753 where: short stacking energy: -413.270 Base-Backbone interact. energy: 5.411 local terms energy: -420.578191 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -89.755 flat angles C4'-P-C4' energy: -95.665 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -108.257 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1315.119134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.119134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.079196 (E_RNA) where: Base-Base interactions energy: -922.431 where: short stacking energy: -387.532 Base-Backbone interact. energy: 3.519 local terms energy: -410.167601 where: bonds (distance) C4'-P energy: -82.001 bonds (distance) P-C4' energy: -79.485 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -109.897 Dist. restrs. and SS energy: 13.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1290.939987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.939987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.046065 (E_RNA) where: Base-Base interactions energy: -906.380 where: short stacking energy: -367.276 Base-Backbone interact. energy: -0.190 local terms energy: -390.475712 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -105.575 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1264.956378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.956378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.196976 (E_RNA) where: Base-Base interactions energy: -922.792 where: short stacking energy: -389.720 Base-Backbone interact. energy: -1.460 local terms energy: -356.944654 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -92.529 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -102.642 Dist. restrs. and SS energy: 16.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1154.682136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.682136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.253937 (E_RNA) where: Base-Base interactions energy: -795.012 where: short stacking energy: -319.164 Base-Backbone interact. energy: 1.505 local terms energy: -374.746957 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -80.293 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -85.533 Dist. restrs. and SS energy: 13.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1055.533966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.533966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.037851 (E_RNA) where: Base-Base interactions energy: -769.138 where: short stacking energy: -327.629 Base-Backbone interact. energy: -0.838 local terms energy: -318.061458 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -75.694 Dist. restrs. and SS energy: 32.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1622.720869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.720869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.491745 (E_RNA) where: Base-Base interactions energy: -1137.138 where: short stacking energy: -462.737 Base-Backbone interact. energy: -2.034 local terms energy: -484.319956 where: bonds (distance) C4'-P energy: -92.877 bonds (distance) P-C4' energy: -78.454 flat angles C4'-P-C4' energy: -94.192 flat angles P-C4'-P energy: -72.839 tors. eta vs tors. theta energy: -145.958 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1580.028851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.028851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.461376 (E_RNA) where: Base-Base interactions energy: -1146.235 where: short stacking energy: -462.335 Base-Backbone interact. energy: -0.929 local terms energy: -434.296650 where: bonds (distance) C4'-P energy: -82.687 bonds (distance) P-C4' energy: -73.025 flat angles C4'-P-C4' energy: -82.033 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -131.524 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1517.127532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.127532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.653674 (E_RNA) where: Base-Base interactions energy: -1067.674 where: short stacking energy: -446.496 Base-Backbone interact. energy: 0.073 local terms energy: -450.052819 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -84.927 flat angles C4'-P-C4' energy: -93.321 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -135.011 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1389.567008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.567008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.994683 (E_RNA) where: Base-Base interactions energy: -996.814 where: short stacking energy: -437.778 Base-Backbone interact. energy: 5.982 local terms energy: -411.161994 where: bonds (distance) C4'-P energy: -74.235 bonds (distance) P-C4' energy: -85.646 flat angles C4'-P-C4' energy: -84.879 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -116.020 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1389.148456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.148456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.636417 (E_RNA) where: Base-Base interactions energy: -986.152 where: short stacking energy: -397.602 Base-Backbone interact. energy: -0.776 local terms energy: -412.709083 where: bonds (distance) C4'-P energy: -89.258 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -92.991 flat angles P-C4'-P energy: -57.375 tors. eta vs tors. theta energy: -102.794 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1306.241641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.241641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.154274 (E_RNA) where: Base-Base interactions energy: -937.539 where: short stacking energy: -378.808 Base-Backbone interact. energy: -0.209 local terms energy: -382.406016 where: bonds (distance) C4'-P energy: -70.214 bonds (distance) P-C4' energy: -70.159 flat angles C4'-P-C4' energy: -80.294 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -111.705 Dist. restrs. and SS energy: 13.913 (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: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1291.948412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.948412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.290478 (E_RNA) where: Base-Base interactions energy: -940.319 where: short stacking energy: -363.481 Base-Backbone interact. energy: -0.762 local terms energy: -361.209380 where: bonds (distance) C4'-P energy: -63.243 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -103.251 Dist. restrs. and SS energy: 10.342 (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: 110 Temperature: 1.250000 Total energy: -1263.261746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.261746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.947960 (E_RNA) where: Base-Base interactions energy: -905.122 where: short stacking energy: -388.952 Base-Backbone interact. energy: -0.328 local terms energy: -375.498669 where: bonds (distance) C4'-P energy: -74.359 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -80.449 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -105.698 Dist. restrs. and SS energy: 17.686 (S_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: 110 Temperature: 1.300000 Total energy: -1178.310552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.310552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.072309 (E_RNA) where: Base-Base interactions energy: -840.501 where: short stacking energy: -331.610 Base-Backbone interact. energy: -3.058 local terms energy: -345.512627 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -73.963 flat angles C4'-P-C4' energy: -77.151 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -90.750 Dist. restrs. and SS energy: 10.762 (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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1081.986349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.986349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.761733 (E_RNA) where: Base-Base interactions energy: -784.836 where: short stacking energy: -308.082 Base-Backbone interact. energy: -3.373 local terms energy: -319.552238 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -67.842 flat angles C4'-P-C4' energy: -80.093 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: 25.775 (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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1646.530956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.530956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.194960 (E_RNA) where: Base-Base interactions energy: -1148.227 where: short stacking energy: -494.712 Base-Backbone interact. energy: 0.808 local terms energy: -499.776086 where: bonds (distance) C4'-P energy: -95.475 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -104.734 flat angles P-C4'-P energy: -74.793 tors. eta vs tors. theta energy: -146.681 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1561.600992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.600992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.507051 (E_RNA) where: Base-Base interactions energy: -1109.243 where: short stacking energy: -451.421 Base-Backbone interact. energy: -2.521 local terms energy: -450.743085 where: bonds (distance) C4'-P energy: -82.564 bonds (distance) P-C4' energy: -80.388 flat angles C4'-P-C4' energy: -92.188 flat angles P-C4'-P energy: -62.903 tors. eta vs tors. theta energy: -132.701 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1534.342594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.342594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.606754 (E_RNA) where: Base-Base interactions energy: -1088.747 where: short stacking energy: -457.568 Base-Backbone interact. energy: -0.768 local terms energy: -446.091581 where: bonds (distance) C4'-P energy: -74.629 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -95.882 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -134.878 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1389.958271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.958271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.425483 (E_RNA) where: Base-Base interactions energy: -1001.367 where: short stacking energy: -420.663 Base-Backbone interact. energy: 7.133 local terms energy: -408.190996 where: bonds (distance) C4'-P energy: -70.681 bonds (distance) P-C4' energy: -83.927 flat angles C4'-P-C4' energy: -88.274 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -112.787 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1387.708968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.708968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.202951 (E_RNA) where: Base-Base interactions energy: -1006.273 where: short stacking energy: -388.738 Base-Backbone interact. energy: 2.343 local terms energy: -392.272565 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -96.635 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -100.858 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1318.786192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.786192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.881770 (E_RNA) where: Base-Base interactions energy: -946.346 where: short stacking energy: -390.945 Base-Backbone interact. energy: 4.983 local terms energy: -392.519156 where: bonds (distance) C4'-P energy: -74.399 bonds (distance) P-C4' energy: -70.417 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -105.516 Dist. restrs. and SS energy: 15.096 (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: 111 Temperature: 1.200000 Total energy: -1296.879108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.879108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.755766 (E_RNA) where: Base-Base interactions energy: -910.738 where: short stacking energy: -374.910 Base-Backbone interact. energy: 3.866 local terms energy: -401.883601 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -74.486 flat angles C4'-P-C4' energy: -88.549 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -104.618 Dist. restrs. and SS energy: 11.877 (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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1250.422000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.422000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.944346 (E_RNA) where: Base-Base interactions energy: -890.605 where: short stacking energy: -349.816 Base-Backbone interact. energy: -1.905 local terms energy: -368.434114 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -77.973 flat angles C4'-P-C4' energy: -89.138 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -96.499 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: 111 Temperature: 1.300000 Total energy: -1122.178754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.178754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.154788 (E_RNA) where: Base-Base interactions energy: -793.510 where: short stacking energy: -304.631 Base-Backbone interact. energy: -0.643 local terms energy: -348.001685 where: bonds (distance) C4'-P energy: -72.922 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -85.582 Dist. restrs. and SS energy: 19.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1126.143130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.143130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.988620 (E_RNA) where: Base-Base interactions energy: -813.829 where: short stacking energy: -324.880 Base-Backbone interact. energy: -0.064 local terms energy: -335.096019 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -75.189 flat angles C4'-P-C4' energy: -77.222 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -91.030 Dist. restrs. and SS energy: 22.845 (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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1602.688201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.688201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.902350 (E_RNA) where: Base-Base interactions energy: -1126.550 where: short stacking energy: -467.138 Base-Backbone interact. energy: -3.513 local terms energy: -473.839261 where: bonds (distance) C4'-P energy: -84.420 bonds (distance) P-C4' energy: -83.007 flat angles C4'-P-C4' energy: -102.483 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -137.783 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1614.917201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.917201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.661852 (E_RNA) where: Base-Base interactions energy: -1133.501 where: short stacking energy: -480.008 Base-Backbone interact. energy: -2.097 local terms energy: -480.064650 where: bonds (distance) C4'-P energy: -79.084 bonds (distance) P-C4' energy: -80.914 flat angles C4'-P-C4' energy: -105.771 flat angles P-C4'-P energy: -74.631 tors. eta vs tors. theta energy: -139.665 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1559.126739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.126739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.835428 (E_RNA) where: Base-Base interactions energy: -1098.926 where: short stacking energy: -460.621 Base-Backbone interact. energy: -1.370 local terms energy: -459.539350 where: bonds (distance) C4'-P energy: -81.856 bonds (distance) P-C4' energy: -75.746 flat angles C4'-P-C4' energy: -101.444 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -139.933 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1381.383713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.383713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.851805 (E_RNA) where: Base-Base interactions energy: -1001.835 where: short stacking energy: -393.053 Base-Backbone interact. energy: 5.228 local terms energy: -399.244571 where: bonds (distance) C4'-P energy: -74.243 bonds (distance) P-C4' energy: -70.740 flat angles C4'-P-C4' energy: -82.253 flat angles P-C4'-P energy: -61.548 tors. eta vs tors. theta energy: -110.462 Dist. restrs. and SS energy: 14.468 (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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1363.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.049696 (E_RNA) where: Base-Base interactions energy: -976.103 where: short stacking energy: -407.291 Base-Backbone interact. energy: 0.816 local terms energy: -398.763270 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -80.549 flat angles C4'-P-C4' energy: -83.929 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -109.729 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1343.865996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.865996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.423117 (E_RNA) where: Base-Base interactions energy: -971.971 where: short stacking energy: -381.888 Base-Backbone interact. energy: -0.804 local terms energy: -379.648066 where: bonds (distance) C4'-P energy: -73.674 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -105.439 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1309.273496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.273496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.649200 (E_RNA) where: Base-Base interactions energy: -926.958 where: short stacking energy: -376.379 Base-Backbone interact. energy: 0.339 local terms energy: -393.029782 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -80.834 flat angles C4'-P-C4' energy: -88.460 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -112.575 Dist. restrs. and SS energy: 10.376 (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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1231.728242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.728242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.339336 (E_RNA) where: Base-Base interactions energy: -892.040 where: short stacking energy: -358.726 Base-Backbone interact. energy: -0.610 local terms energy: -349.689372 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -98.301 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1122.786681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.786681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.249190 (E_RNA) where: Base-Base interactions energy: -807.433 where: short stacking energy: -339.988 Base-Backbone interact. energy: 4.403 local terms energy: -341.219476 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -85.794 Dist. restrs. and SS energy: 21.463 (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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1080.865366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.865366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.359613 (E_RNA) where: Base-Base interactions energy: -781.124 where: short stacking energy: -303.210 Base-Backbone interact. energy: -2.798 local terms energy: -314.437362 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -78.284 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: 17.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1611.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.240329 (E_RNA) where: Base-Base interactions energy: -1140.266 where: short stacking energy: -461.271 Base-Backbone interact. energy: -2.302 local terms energy: -469.672442 where: bonds (distance) C4'-P energy: -85.682 bonds (distance) P-C4' energy: -85.017 flat angles C4'-P-C4' energy: -97.914 flat angles P-C4'-P energy: -66.751 tors. eta vs tors. theta energy: -134.308 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1607.548734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.548734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.772583 (E_RNA) where: Base-Base interactions energy: -1126.318 where: short stacking energy: -494.666 Base-Backbone interact. energy: -0.722 local terms energy: -481.733298 where: bonds (distance) C4'-P energy: -80.073 bonds (distance) P-C4' energy: -79.336 flat angles C4'-P-C4' energy: -96.614 flat angles P-C4'-P energy: -78.833 tors. eta vs tors. theta energy: -146.877 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1560.497043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.497043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.973590 (E_RNA) where: Base-Base interactions energy: -1100.586 where: short stacking energy: -458.305 Base-Backbone interact. energy: -0.535 local terms energy: -460.852299 where: bonds (distance) C4'-P energy: -80.628 bonds (distance) P-C4' energy: -76.936 flat angles C4'-P-C4' energy: -100.727 flat angles P-C4'-P energy: -63.822 tors. eta vs tors. theta energy: -138.739 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1391.630530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.630530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.353359 (E_RNA) where: Base-Base interactions energy: -980.643 where: short stacking energy: -411.021 Base-Backbone interact. energy: 6.661 local terms energy: -428.371819 where: bonds (distance) C4'-P energy: -82.932 bonds (distance) P-C4' energy: -75.730 flat angles C4'-P-C4' energy: -86.769 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -116.310 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1349.489121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.489121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.101097 (E_RNA) where: Base-Base interactions energy: -970.962 where: short stacking energy: -405.654 Base-Backbone interact. energy: 0.883 local terms energy: -390.021981 where: bonds (distance) C4'-P energy: -75.490 bonds (distance) P-C4' energy: -73.008 flat angles C4'-P-C4' energy: -88.560 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -103.983 Dist. restrs. and SS energy: 10.612 (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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1352.936820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.936820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.828613 (E_RNA) where: Base-Base interactions energy: -948.977 where: short stacking energy: -397.555 Base-Backbone interact. energy: -2.409 local terms energy: -410.442678 where: bonds (distance) C4'-P energy: -79.469 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -84.332 flat angles P-C4'-P energy: -57.417 tors. eta vs tors. theta energy: -119.198 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: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1289.982281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.982281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.915307 (E_RNA) where: Base-Base interactions energy: -939.223 where: short stacking energy: -368.051 Base-Backbone interact. energy: 2.636 local terms energy: -364.327479 where: bonds (distance) C4'-P energy: -69.212 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -88.903 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -96.792 Dist. restrs. and SS energy: 10.933 (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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1238.207351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.207351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.162601 (E_RNA) where: Base-Base interactions energy: -870.579 where: short stacking energy: -341.580 Base-Backbone interact. energy: 2.673 local terms energy: -379.256069 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -95.698 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1146.359448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.359448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.588536 (E_RNA) where: Base-Base interactions energy: -818.194 where: short stacking energy: -351.900 Base-Backbone interact. energy: 5.553 local terms energy: -346.947882 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -85.115 Dist. restrs. and SS energy: 13.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1113.793161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.793161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.313470 (E_RNA) where: Base-Base interactions energy: -795.504 where: short stacking energy: -310.883 Base-Backbone interact. energy: 0.490 local terms energy: -342.299705 where: bonds (distance) C4'-P energy: -74.597 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -80.777 Dist. restrs. and SS energy: 23.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1626.116378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.116378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.870312 (E_RNA) where: Base-Base interactions energy: -1149.504 where: short stacking energy: -475.878 Base-Backbone interact. energy: -1.438 local terms energy: -475.928163 where: bonds (distance) C4'-P energy: -83.747 bonds (distance) P-C4' energy: -83.087 flat angles C4'-P-C4' energy: -99.264 flat angles P-C4'-P energy: -63.539 tors. eta vs tors. theta energy: -146.291 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1600.665880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.665880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.935487 (E_RNA) where: Base-Base interactions energy: -1129.123 where: short stacking energy: -464.152 Base-Backbone interact. energy: 2.584 local terms energy: -475.396035 where: bonds (distance) C4'-P energy: -84.467 bonds (distance) P-C4' energy: -86.858 flat angles C4'-P-C4' energy: -98.848 flat angles P-C4'-P energy: -68.460 tors. eta vs tors. theta energy: -136.764 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1545.381813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.381813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.234482 (E_RNA) where: Base-Base interactions energy: -1100.472 where: short stacking energy: -443.220 Base-Backbone interact. energy: -1.900 local terms energy: -444.862187 where: bonds (distance) C4'-P energy: -83.803 bonds (distance) P-C4' energy: -84.209 flat angles C4'-P-C4' energy: -87.638 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -129.071 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1398.058310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.058310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.581653 (E_RNA) where: Base-Base interactions energy: -1013.612 where: short stacking energy: -398.713 Base-Backbone interact. energy: 11.910 local terms energy: -407.879790 where: bonds (distance) C4'-P energy: -81.532 bonds (distance) P-C4' energy: -72.389 flat angles C4'-P-C4' energy: -86.102 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -115.865 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1396.252147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.252147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.740333 (E_RNA) where: Base-Base interactions energy: -998.091 where: short stacking energy: -406.412 Base-Backbone interact. energy: 1.543 local terms energy: -404.192956 where: bonds (distance) C4'-P energy: -79.347 bonds (distance) P-C4' energy: -80.992 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -119.265 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1312.599952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.599952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.278990 (E_RNA) where: Base-Base interactions energy: -917.373 where: short stacking energy: -373.586 Base-Backbone interact. energy: 3.117 local terms energy: -412.023394 where: bonds (distance) C4'-P energy: -87.767 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -91.325 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -104.707 Dist. restrs. and SS energy: 13.679 (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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1347.183974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.183974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.506918 (E_RNA) where: Base-Base interactions energy: -973.392 where: short stacking energy: -391.113 Base-Backbone interact. energy: 3.354 local terms energy: -389.469551 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -74.506 flat angles C4'-P-C4' energy: -84.270 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -104.554 Dist. restrs. and SS energy: 12.323 (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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1265.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.637994 (E_RNA) where: Base-Base interactions energy: -915.639 where: short stacking energy: -380.212 Base-Backbone interact. energy: 2.586 local terms energy: -364.585671 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -84.797 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -100.110 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1167.004306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.004306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.790605 (E_RNA) where: Base-Base interactions energy: -841.549 where: short stacking energy: -351.121 Base-Backbone interact. energy: 0.707 local terms energy: -346.948345 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -64.959 flat angles C4'-P-C4' energy: -75.332 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -99.024 Dist. restrs. and SS energy: 20.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1099.613459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.613459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.816644 (E_RNA) where: Base-Base interactions energy: -789.731 where: short stacking energy: -298.535 Base-Backbone interact. energy: -0.369 local terms energy: -334.716349 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -84.048 Dist. restrs. and SS energy: 25.203 (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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1631.549169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.549169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.384881 (E_RNA) where: Base-Base interactions energy: -1157.316 where: short stacking energy: -484.522 Base-Backbone interact. energy: -1.992 local terms energy: -473.077453 where: bonds (distance) C4'-P energy: -90.117 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -140.568 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1597.939458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.939458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.078454 (E_RNA) where: Base-Base interactions energy: -1132.579 where: short stacking energy: -464.702 Base-Backbone interact. energy: -0.112 local terms energy: -466.386884 where: bonds (distance) C4'-P energy: -84.793 bonds (distance) P-C4' energy: -85.307 flat angles C4'-P-C4' energy: -93.425 flat angles P-C4'-P energy: -66.229 tors. eta vs tors. theta energy: -136.633 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1525.040953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.040953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.331083 (E_RNA) where: Base-Base interactions energy: -1077.470 where: short stacking energy: -441.246 Base-Backbone interact. energy: -2.132 local terms energy: -446.729045 where: bonds (distance) C4'-P energy: -84.560 bonds (distance) P-C4' energy: -82.231 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -125.470 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1451.382057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.382057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.490591 (E_RNA) where: Base-Base interactions energy: -1015.632 where: short stacking energy: -415.144 Base-Backbone interact. energy: 1.535 local terms energy: -443.393385 where: bonds (distance) C4'-P energy: -76.719 bonds (distance) P-C4' energy: -89.395 flat angles C4'-P-C4' energy: -99.185 flat angles P-C4'-P energy: -59.103 tors. eta vs tors. theta energy: -118.992 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1332.759232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.759232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.160057 (E_RNA) where: Base-Base interactions energy: -941.031 where: short stacking energy: -401.704 Base-Backbone interact. energy: 6.187 local terms energy: -409.316638 where: bonds (distance) C4'-P energy: -77.016 bonds (distance) P-C4' energy: -78.054 flat angles C4'-P-C4' energy: -79.488 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -121.933 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1346.471835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.471835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.278019 (E_RNA) where: Base-Base interactions energy: -957.125 where: short stacking energy: -369.836 Base-Backbone interact. energy: -2.862 local terms energy: -395.290958 where: bonds (distance) C4'-P energy: -77.020 bonds (distance) P-C4' energy: -82.209 flat angles C4'-P-C4' energy: -83.562 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -98.439 Dist. restrs. and SS energy: 8.806 (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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1280.190607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.190607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.535094 (E_RNA) where: Base-Base interactions energy: -930.058 where: short stacking energy: -368.165 Base-Backbone interact. energy: 4.256 local terms energy: -369.733148 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -85.249 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -104.840 Dist. restrs. and SS energy: 15.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1290.685096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.685096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.074867 (E_RNA) where: Base-Base interactions energy: -920.115 where: short stacking energy: -386.486 Base-Backbone interact. energy: 6.471 local terms energy: -383.430574 where: bonds (distance) C4'-P energy: -77.340 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -108.772 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1126.821609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.821609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.343637 (E_RNA) where: Base-Base interactions energy: -811.925 where: short stacking energy: -334.477 Base-Backbone interact. energy: -1.022 local terms energy: -337.396881 where: bonds (distance) C4'-P energy: -76.566 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -93.859 Dist. restrs. and SS energy: 23.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1112.448257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.448257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.872293 (E_RNA) where: Base-Base interactions energy: -789.194 where: short stacking energy: -298.951 Base-Backbone interact. energy: 1.704 local terms energy: -342.382317 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: 17.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1630.898007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.898007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.401907 (E_RNA) where: Base-Base interactions energy: -1143.376 where: short stacking energy: -480.524 Base-Backbone interact. energy: -1.923 local terms energy: -486.102669 where: bonds (distance) C4'-P energy: -82.171 bonds (distance) P-C4' energy: -90.890 flat angles C4'-P-C4' energy: -97.537 flat angles P-C4'-P energy: -70.790 tors. eta vs tors. theta energy: -144.715 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: 116 Temperature: 0.950000 Total energy: -1582.264482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.264482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.698706 (E_RNA) where: Base-Base interactions energy: -1124.692 where: short stacking energy: -470.670 Base-Backbone interact. energy: 4.635 local terms energy: -463.642036 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -97.228 flat angles P-C4'-P energy: -71.926 tors. eta vs tors. theta energy: -137.177 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1565.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.877405 (E_RNA) where: Base-Base interactions energy: -1114.967 where: short stacking energy: -455.387 Base-Backbone interact. energy: -1.545 local terms energy: -450.365589 where: bonds (distance) C4'-P energy: -76.666 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -94.144 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -127.603 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1459.447659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.447659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.060969 (E_RNA) where: Base-Base interactions energy: -1041.014 where: short stacking energy: -415.976 Base-Backbone interact. energy: 0.724 local terms energy: -421.771156 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -83.980 flat angles C4'-P-C4' energy: -85.772 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -128.306 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1396.986795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.986795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.165479 (E_RNA) where: Base-Base interactions energy: -1012.348 where: short stacking energy: -420.900 Base-Backbone interact. energy: 5.377 local terms energy: -396.194674 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -70.946 flat angles C4'-P-C4' energy: -89.447 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -116.453 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: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1323.323302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.323302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.178946 (E_RNA) where: Base-Base interactions energy: -956.588 where: short stacking energy: -396.721 Base-Backbone interact. energy: 1.629 local terms energy: -383.220343 where: bonds (distance) C4'-P energy: -86.637 bonds (distance) P-C4' energy: -71.167 flat angles C4'-P-C4' energy: -76.610 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -107.481 Dist. restrs. and SS energy: 14.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1303.844967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.844967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.192113 (E_RNA) where: Base-Base interactions energy: -949.817 where: short stacking energy: -365.634 Base-Backbone interact. energy: 8.654 local terms energy: -371.029714 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -83.858 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1236.180016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.180016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.517443 (E_RNA) where: Base-Base interactions energy: -871.966 where: short stacking energy: -361.413 Base-Backbone interact. energy: 0.485 local terms energy: -381.036489 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: 16.337 (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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1138.840848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.840848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.474756 (E_RNA) where: Base-Base interactions energy: -820.079 where: short stacking energy: -347.225 Base-Backbone interact. energy: -1.892 local terms energy: -341.503353 where: bonds (distance) C4'-P energy: -75.832 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: 24.634 (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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1077.918146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.918146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.512725 (E_RNA) where: Base-Base interactions energy: -774.912 where: short stacking energy: -320.018 Base-Backbone interact. energy: 4.660 local terms energy: -333.260959 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -85.555 flat angles C4'-P-C4' energy: -70.054 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 25.595 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1635.535686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.535686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.225352 (E_RNA) where: Base-Base interactions energy: -1166.766 where: short stacking energy: -485.252 Base-Backbone interact. energy: 6.917 local terms energy: -476.376264 where: bonds (distance) C4'-P energy: -83.956 bonds (distance) P-C4' energy: -81.412 flat angles C4'-P-C4' energy: -101.990 flat angles P-C4'-P energy: -67.595 tors. eta vs tors. theta energy: -141.424 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1601.999194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.999194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.214698 (E_RNA) where: Base-Base interactions energy: -1125.815 where: short stacking energy: -469.749 Base-Backbone interact. energy: 0.389 local terms energy: -477.788617 where: bonds (distance) C4'-P energy: -80.667 bonds (distance) P-C4' energy: -90.477 flat angles C4'-P-C4' energy: -97.958 flat angles P-C4'-P energy: -74.796 tors. eta vs tors. theta energy: -133.890 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1556.970016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.970016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.054483 (E_RNA) where: Base-Base interactions energy: -1095.598 where: short stacking energy: -446.318 Base-Backbone interact. energy: -0.312 local terms energy: -462.144904 where: bonds (distance) C4'-P energy: -80.608 bonds (distance) P-C4' energy: -87.007 flat angles C4'-P-C4' energy: -96.057 flat angles P-C4'-P energy: -64.759 tors. eta vs tors. theta energy: -133.715 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1486.365910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.365910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.088978 (E_RNA) where: Base-Base interactions energy: -1044.404 where: short stacking energy: -413.012 Base-Backbone interact. energy: -0.151 local terms energy: -443.534272 where: bonds (distance) C4'-P energy: -81.409 bonds (distance) P-C4' energy: -84.935 flat angles C4'-P-C4' energy: -93.745 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -119.237 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1399.674230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.674230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.502342 (E_RNA) where: Base-Base interactions energy: -1017.151 where: short stacking energy: -416.520 Base-Backbone interact. energy: 4.589 local terms energy: -393.940993 where: bonds (distance) C4'-P energy: -63.042 bonds (distance) P-C4' energy: -80.959 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -112.418 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1325.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.181419 (E_RNA) where: Base-Base interactions energy: -962.147 where: short stacking energy: -413.596 Base-Backbone interact. energy: -0.185 local terms energy: -372.849595 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -122.404 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1277.637282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.637282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.844831 (E_RNA) where: Base-Base interactions energy: -923.142 where: short stacking energy: -368.834 Base-Backbone interact. energy: 7.066 local terms energy: -369.769086 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -83.162 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -97.639 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1234.693090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.693090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.647622 (E_RNA) where: Base-Base interactions energy: -894.793 where: short stacking energy: -355.956 Base-Backbone interact. energy: 2.011 local terms energy: -355.865612 where: bonds (distance) C4'-P energy: -73.510 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -89.267 Dist. restrs. and SS energy: 13.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1165.236473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.236473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.576158 (E_RNA) where: Base-Base interactions energy: -821.538 where: short stacking energy: -335.705 Base-Backbone interact. energy: 1.135 local terms energy: -360.172873 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -79.213 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -90.470 Dist. restrs. and SS energy: 15.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1104.724998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.724998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.482210 (E_RNA) where: Base-Base interactions energy: -792.532 where: short stacking energy: -319.189 Base-Backbone interact. energy: -0.342 local terms energy: -325.607802 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -74.804 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -86.110 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1627.836311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.836311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.457171 (E_RNA) where: Base-Base interactions energy: -1147.197 where: short stacking energy: -495.088 Base-Backbone interact. energy: -1.377 local terms energy: -479.883176 where: bonds (distance) C4'-P energy: -85.058 bonds (distance) P-C4' energy: -88.723 flat angles C4'-P-C4' energy: -91.579 flat angles P-C4'-P energy: -72.046 tors. eta vs tors. theta energy: -142.476 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1606.830539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.830539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.920603 (E_RNA) where: Base-Base interactions energy: -1125.730 where: short stacking energy: -466.934 Base-Backbone interact. energy: 0.528 local terms energy: -482.718479 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -88.642 flat angles C4'-P-C4' energy: -99.221 flat angles P-C4'-P energy: -79.954 tors. eta vs tors. theta energy: -134.832 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1555.204548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.204548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.911610 (E_RNA) where: Base-Base interactions energy: -1109.949 where: short stacking energy: -467.051 Base-Backbone interact. energy: -1.318 local terms energy: -445.644770 where: bonds (distance) C4'-P energy: -72.432 bonds (distance) P-C4' energy: -82.951 flat angles C4'-P-C4' energy: -103.367 flat angles P-C4'-P energy: -59.308 tors. eta vs tors. theta energy: -127.587 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1478.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.509580 (E_RNA) where: Base-Base interactions energy: -1070.455 where: short stacking energy: -434.380 Base-Backbone interact. energy: -1.651 local terms energy: -409.403137 where: bonds (distance) C4'-P energy: -72.619 bonds (distance) P-C4' energy: -76.170 flat angles C4'-P-C4' energy: -85.819 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -122.162 Dist. restrs. and SS energy: 2.704 (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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1386.881389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.881389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.961384 (E_RNA) where: Base-Base interactions energy: -1010.060 where: short stacking energy: -405.311 Base-Backbone interact. energy: 4.040 local terms energy: -388.942255 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -85.218 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -111.580 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1327.648903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.648903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.451036 (E_RNA) where: Base-Base interactions energy: -959.328 where: short stacking energy: -372.533 Base-Backbone interact. energy: 3.279 local terms energy: -377.401953 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -90.163 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -99.164 Dist. restrs. and SS energy: 5.802 (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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1302.357281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.357281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.442431 (E_RNA) where: Base-Base interactions energy: -907.439 where: short stacking energy: -364.792 Base-Backbone interact. energy: -0.131 local terms energy: -405.871997 where: bonds (distance) C4'-P energy: -75.013 bonds (distance) P-C4' energy: -76.863 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -107.944 Dist. restrs. and SS energy: 11.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1220.437419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.437419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.810610 (E_RNA) where: Base-Base interactions energy: -883.761 where: short stacking energy: -359.828 Base-Backbone interact. energy: 0.152 local terms energy: -349.201758 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -72.469 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -95.929 Dist. restrs. and SS energy: 12.373 (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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1125.332009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.332009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.072751 (E_RNA) where: Base-Base interactions energy: -813.145 where: short stacking energy: -330.156 Base-Backbone interact. energy: -2.958 local terms energy: -324.969534 where: bonds (distance) C4'-P energy: -69.427 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -78.054 Dist. restrs. and SS energy: 15.741 (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: 118 Temperature: 1.350000 Total energy: -1106.478412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.478412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.245403 (E_RNA) where: Base-Base interactions energy: -800.230 where: short stacking energy: -326.329 Base-Backbone interact. energy: 1.882 local terms energy: -329.897536 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: 21.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1632.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.071595 (E_RNA) where: Base-Base interactions energy: -1159.964 where: short stacking energy: -474.596 Base-Backbone interact. energy: -1.659 local terms energy: -471.449072 where: bonds (distance) C4'-P energy: -91.067 bonds (distance) P-C4' energy: -82.597 flat angles C4'-P-C4' energy: -99.904 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -135.788 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1567.104089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.104089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.316981 (E_RNA) where: Base-Base interactions energy: -1102.139 where: short stacking energy: -455.091 Base-Backbone interact. energy: 0.272 local terms energy: -466.450216 where: bonds (distance) C4'-P energy: -89.630 bonds (distance) P-C4' energy: -84.886 flat angles C4'-P-C4' energy: -88.105 flat angles P-C4'-P energy: -67.323 tors. eta vs tors. theta energy: -136.507 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1571.277926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.277926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.367407 (E_RNA) where: Base-Base interactions energy: -1128.026 where: short stacking energy: -498.664 Base-Backbone interact. energy: 0.086 local terms energy: -444.427405 where: bonds (distance) C4'-P energy: -75.984 bonds (distance) P-C4' energy: -77.979 flat angles C4'-P-C4' energy: -88.959 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -134.316 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1504.587889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.587889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.131908 (E_RNA) where: Base-Base interactions energy: -1057.504 where: short stacking energy: -435.577 Base-Backbone interact. energy: -1.385 local terms energy: -447.242914 where: bonds (distance) C4'-P energy: -74.822 bonds (distance) P-C4' energy: -81.462 flat angles C4'-P-C4' energy: -93.038 flat angles P-C4'-P energy: -68.628 tors. eta vs tors. theta energy: -129.294 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1405.264614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.264614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.583597 (E_RNA) where: Base-Base interactions energy: -997.949 where: short stacking energy: -393.445 Base-Backbone interact. energy: 7.606 local terms energy: -421.240871 where: bonds (distance) C4'-P energy: -79.207 bonds (distance) P-C4' energy: -69.889 flat angles C4'-P-C4' energy: -91.926 flat angles P-C4'-P energy: -67.883 tors. eta vs tors. theta energy: -112.336 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1310.643860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.643860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.812008 (E_RNA) where: Base-Base interactions energy: -942.913 where: short stacking energy: -378.175 Base-Backbone interact. energy: 6.117 local terms energy: -381.015623 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -77.655 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -106.568 Dist. restrs. and SS energy: 7.168 (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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1286.595443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.595443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.529472 (E_RNA) where: Base-Base interactions energy: -897.297 where: short stacking energy: -358.566 Base-Backbone interact. energy: 5.523 local terms energy: -401.755536 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -81.746 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -108.678 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1245.390703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.390703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.166016 (E_RNA) where: Base-Base interactions energy: -900.015 where: short stacking energy: -349.081 Base-Backbone interact. energy: 0.951 local terms energy: -355.102537 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -61.175 tors. eta vs tors. theta energy: -94.012 Dist. restrs. and SS energy: 8.775 (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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1169.626121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.626121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.849009 (E_RNA) where: Base-Base interactions energy: -826.767 where: short stacking energy: -339.590 Base-Backbone interact. energy: 0.861 local terms energy: -357.943142 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -88.938 Dist. restrs. and SS energy: 14.223 (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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1091.605907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.605907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.399969 (E_RNA) where: Base-Base interactions energy: -793.206 where: short stacking energy: -336.675 Base-Backbone interact. energy: 5.203 local terms energy: -325.396391 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -71.662 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 21.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1616.799020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.799020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.510729 (E_RNA) where: Base-Base interactions energy: -1131.966 where: short stacking energy: -476.413 Base-Backbone interact. energy: 1.464 local terms energy: -488.009221 where: bonds (distance) C4'-P energy: -84.106 bonds (distance) P-C4' energy: -89.571 flat angles C4'-P-C4' energy: -101.662 flat angles P-C4'-P energy: -68.616 tors. eta vs tors. theta energy: -144.054 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1604.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.893726 (E_RNA) where: Base-Base interactions energy: -1149.158 where: short stacking energy: -479.071 Base-Backbone interact. energy: -2.454 local terms energy: -454.281386 where: bonds (distance) C4'-P energy: -82.089 bonds (distance) P-C4' energy: -73.639 flat angles C4'-P-C4' energy: -94.731 flat angles P-C4'-P energy: -66.868 tors. eta vs tors. theta energy: -136.955 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: 120 Temperature: 1.000000 Total energy: -1547.892347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.892347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.606904 (E_RNA) where: Base-Base interactions energy: -1105.218 where: short stacking energy: -471.452 Base-Backbone interact. energy: -1.267 local terms energy: -443.121303 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -77.156 flat angles C4'-P-C4' energy: -86.595 flat angles P-C4'-P energy: -70.193 tors. eta vs tors. theta energy: -139.408 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1460.951078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.951078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.937247 (E_RNA) where: Base-Base interactions energy: -1045.858 where: short stacking energy: -420.161 Base-Backbone interact. energy: -1.327 local terms energy: -415.752159 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -94.771 flat angles P-C4'-P energy: -56.229 tors. eta vs tors. theta energy: -117.804 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1361.933920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.933920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.919687 (E_RNA) where: Base-Base interactions energy: -954.763 where: short stacking energy: -398.003 Base-Backbone interact. energy: 0.500 local terms energy: -412.657001 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -71.626 flat angles C4'-P-C4' energy: -88.764 flat angles P-C4'-P energy: -70.985 tors. eta vs tors. theta energy: -117.105 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1346.811792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.811792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.357368 (E_RNA) where: Base-Base interactions energy: -984.368 where: short stacking energy: -409.055 Base-Backbone interact. energy: 6.907 local terms energy: -376.896671 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -87.527 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -97.614 Dist. restrs. and SS energy: 7.546 (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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1278.182261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.182261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.430542 (E_RNA) where: Base-Base interactions energy: -913.921 where: short stacking energy: -356.983 Base-Backbone interact. energy: 14.100 local terms energy: -386.610161 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -73.825 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -98.975 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1259.627216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.627216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.223777 (E_RNA) where: Base-Base interactions energy: -913.998 where: short stacking energy: -360.606 Base-Backbone interact. energy: -1.439 local terms energy: -350.786862 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -78.428 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -88.403 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1160.976430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.976430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.705573 (E_RNA) where: Base-Base interactions energy: -817.579 where: short stacking energy: -342.580 Base-Backbone interact. energy: 2.579 local terms energy: -362.705632 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -81.703 flat angles C4'-P-C4' energy: -74.641 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -94.006 Dist. restrs. and SS energy: 16.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1055.214053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.214053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.673667 (E_RNA) where: Base-Base interactions energy: -760.168 where: short stacking energy: -310.809 Base-Backbone interact. energy: 6.420 local terms energy: -324.924980 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -70.296 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -95.433 Dist. restrs. and SS energy: 23.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1620.410445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.410445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.458973 (E_RNA) where: Base-Base interactions energy: -1145.741 where: short stacking energy: -469.251 Base-Backbone interact. energy: 4.479 local terms energy: -480.196553 where: bonds (distance) C4'-P energy: -79.782 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -103.274 flat angles P-C4'-P energy: -78.225 tors. eta vs tors. theta energy: -138.461 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1585.879624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.879624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.990670 (E_RNA) where: Base-Base interactions energy: -1129.007 where: short stacking energy: -460.590 Base-Backbone interact. energy: -0.159 local terms energy: -457.825351 where: bonds (distance) C4'-P energy: -80.378 bonds (distance) P-C4' energy: -75.180 flat angles C4'-P-C4' energy: -89.468 flat angles P-C4'-P energy: -74.437 tors. eta vs tors. theta energy: -138.363 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1534.020440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.020440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.843247 (E_RNA) where: Base-Base interactions energy: -1102.592 where: short stacking energy: -455.992 Base-Backbone interact. energy: 3.562 local terms energy: -436.813013 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -70.829 flat angles C4'-P-C4' energy: -98.509 flat angles P-C4'-P energy: -66.198 tors. eta vs tors. theta energy: -132.584 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1494.322900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.322900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.398375 (E_RNA) where: Base-Base interactions energy: -1062.059 where: short stacking energy: -431.368 Base-Backbone interact. energy: -2.087 local terms energy: -432.252808 where: bonds (distance) C4'-P energy: -85.564 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -86.985 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -130.793 Dist. restrs. and SS energy: 2.075 (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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1392.673421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.673421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.095948 (E_RNA) where: Base-Base interactions energy: -974.110 where: short stacking energy: -400.390 Base-Backbone interact. energy: 3.523 local terms energy: -430.508646 where: bonds (distance) C4'-P energy: -74.956 bonds (distance) P-C4' energy: -79.239 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -70.676 tors. eta vs tors. theta energy: -116.201 Dist. restrs. and SS energy: 8.423 (S_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: 121 Temperature: 1.150000 Total energy: -1337.581571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.581571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.067980 (E_RNA) where: Base-Base interactions energy: -972.249 where: short stacking energy: -381.181 Base-Backbone interact. energy: 4.471 local terms energy: -378.289304 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -72.134 flat angles C4'-P-C4' energy: -92.220 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -104.109 Dist. restrs. and SS energy: 8.486 (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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1332.636475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.636475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.058553 (E_RNA) where: Base-Base interactions energy: -952.609 where: short stacking energy: -372.125 Base-Backbone interact. energy: -0.047 local terms energy: -392.402814 where: bonds (distance) C4'-P energy: -80.416 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -101.686 Dist. restrs. and SS energy: 12.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1221.440727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.440727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.379460 (E_RNA) where: Base-Base interactions energy: -871.786 where: short stacking energy: -358.569 Base-Backbone interact. energy: -0.527 local terms energy: -365.066520 where: bonds (distance) C4'-P energy: -79.338 bonds (distance) P-C4' energy: -75.648 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: 15.939 (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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1150.032882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.032882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.840686 (E_RNA) where: Base-Base interactions energy: -810.433 where: short stacking energy: -347.182 Base-Backbone interact. energy: -1.097 local terms energy: -358.310477 where: bonds (distance) C4'-P energy: -74.618 bonds (distance) P-C4' energy: -72.907 flat angles C4'-P-C4' energy: -82.852 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -89.919 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1035.233890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.233890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.254912 (E_RNA) where: Base-Base interactions energy: -745.812 where: short stacking energy: -302.050 Base-Backbone interact. energy: 4.145 local terms energy: -315.588260 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -79.680 Dist. restrs. and SS energy: 22.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1640.829216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.829216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.106775 (E_RNA) where: Base-Base interactions energy: -1162.043 where: short stacking energy: -483.585 Base-Backbone interact. energy: -0.237 local terms energy: -479.826131 where: bonds (distance) C4'-P energy: -83.191 bonds (distance) P-C4' energy: -86.934 flat angles C4'-P-C4' energy: -101.373 flat angles P-C4'-P energy: -70.438 tors. eta vs tors. theta energy: -137.890 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1599.367017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.367017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.179591 (E_RNA) where: Base-Base interactions energy: -1133.822 where: short stacking energy: -470.059 Base-Backbone interact. energy: -1.971 local terms energy: -464.386831 where: bonds (distance) C4'-P energy: -83.682 bonds (distance) P-C4' energy: -88.738 flat angles C4'-P-C4' energy: -86.393 flat angles P-C4'-P energy: -68.720 tors. eta vs tors. theta energy: -136.854 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1555.413721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.413721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.500311 (E_RNA) where: Base-Base interactions energy: -1119.145 where: short stacking energy: -464.986 Base-Backbone interact. energy: -2.432 local terms energy: -434.923684 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -88.793 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -131.838 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1475.963627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.963627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.466567 (E_RNA) where: Base-Base interactions energy: -1057.837 where: short stacking energy: -433.320 Base-Backbone interact. energy: 5.290 local terms energy: -425.918964 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -80.168 flat angles C4'-P-C4' energy: -91.458 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -121.012 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1399.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.800507 (E_RNA) where: Base-Base interactions energy: -975.361 where: short stacking energy: -415.664 Base-Backbone interact. energy: -0.626 local terms energy: -430.812877 where: bonds (distance) C4'-P energy: -74.875 bonds (distance) P-C4' energy: -81.334 flat angles C4'-P-C4' energy: -97.694 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -123.770 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1359.133761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.133761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.754128 (E_RNA) where: Base-Base interactions energy: -952.724 where: short stacking energy: -393.409 Base-Backbone interact. energy: -0.769 local terms energy: -412.261002 where: bonds (distance) C4'-P energy: -72.092 bonds (distance) P-C4' energy: -74.176 flat angles C4'-P-C4' energy: -92.805 flat angles P-C4'-P energy: -60.639 tors. eta vs tors. theta energy: -112.550 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1323.239619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.239619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.948171 (E_RNA) where: Base-Base interactions energy: -937.784 where: short stacking energy: -373.778 Base-Backbone interact. energy: 2.169 local terms energy: -400.333341 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -87.547 flat angles C4'-P-C4' energy: -87.589 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1261.788722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.788722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.929427 (E_RNA) where: Base-Base interactions energy: -918.186 where: short stacking energy: -370.173 Base-Backbone interact. energy: 2.716 local terms energy: -354.458680 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -107.708 Dist. restrs. and SS energy: 8.141 (S_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: 122 Temperature: 1.300000 Total energy: -1154.675813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.675813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.874955 (E_RNA) where: Base-Base interactions energy: -806.294 where: short stacking energy: -339.756 Base-Backbone interact. energy: -2.957 local terms energy: -369.624260 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -84.619 flat angles P-C4'-P energy: -55.673 tors. eta vs tors. theta energy: -100.303 Dist. restrs. and SS energy: 24.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1080.492156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.492156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.179729 (E_RNA) where: Base-Base interactions energy: -771.019 where: short stacking energy: -308.425 Base-Backbone interact. energy: 0.291 local terms energy: -344.451086 where: bonds (distance) C4'-P energy: -74.505 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -91.759 Dist. restrs. and SS energy: 34.688 (S_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: 123 Temperature: 0.900000 Total energy: -1623.240403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.240403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.265491 (E_RNA) where: Base-Base interactions energy: -1158.573 where: short stacking energy: -486.907 Base-Backbone interact. energy: 6.477 local terms energy: -472.169652 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -90.742 flat angles C4'-P-C4' energy: -99.854 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -142.260 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1584.860652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.860652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.425755 (E_RNA) where: Base-Base interactions energy: -1129.003 where: short stacking energy: -477.410 Base-Backbone interact. energy: -0.063 local terms energy: -457.359653 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -93.643 flat angles P-C4'-P energy: -67.141 tors. eta vs tors. theta energy: -139.951 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1526.939825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.939825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.402399 (E_RNA) where: Base-Base interactions energy: -1110.171 where: short stacking energy: -464.089 Base-Backbone interact. energy: 3.254 local terms energy: -421.485240 where: bonds (distance) C4'-P energy: -77.635 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -84.144 flat angles P-C4'-P energy: -60.351 tors. eta vs tors. theta energy: -132.782 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1489.761666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.761666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.852946 (E_RNA) where: Base-Base interactions energy: -1036.443 where: short stacking energy: -428.341 Base-Backbone interact. energy: 2.751 local terms energy: -458.161106 where: bonds (distance) C4'-P energy: -84.005 bonds (distance) P-C4' energy: -83.990 flat angles C4'-P-C4' energy: -97.141 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -125.747 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1377.274415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.274415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.247547 (E_RNA) where: Base-Base interactions energy: -989.700 where: short stacking energy: -418.230 Base-Backbone interact. energy: -3.030 local terms energy: -395.517554 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -81.947 flat angles C4'-P-C4' energy: -88.101 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -125.593 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1355.284994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.284994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.908908 (E_RNA) where: Base-Base interactions energy: -987.610 where: short stacking energy: -380.312 Base-Backbone interact. energy: 4.496 local terms energy: -378.795739 where: bonds (distance) C4'-P energy: -80.422 bonds (distance) P-C4' energy: -77.269 flat angles C4'-P-C4' energy: -81.236 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -94.771 Dist. restrs. and SS energy: 6.624 (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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1316.544364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.544364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.047648 (E_RNA) where: Base-Base interactions energy: -950.604 where: short stacking energy: -386.654 Base-Backbone interact. energy: 2.220 local terms energy: -376.663646 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -83.154 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -105.109 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1250.535498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.535498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.197835 (E_RNA) where: Base-Base interactions energy: -901.204 where: short stacking energy: -341.574 Base-Backbone interact. energy: -4.014 local terms energy: -350.980302 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -94.409 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1162.986316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.986316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.549840 (E_RNA) where: Base-Base interactions energy: -827.172 where: short stacking energy: -339.062 Base-Backbone interact. energy: -1.207 local terms energy: -350.170483 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -85.700 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -97.950 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1098.023762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.023762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.326654 (E_RNA) where: Base-Base interactions energy: -787.589 where: short stacking energy: -304.503 Base-Backbone interact. energy: 1.242 local terms energy: -335.979945 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: 24.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1625.716228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.716228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.055019 (E_RNA) where: Base-Base interactions energy: -1147.908 where: short stacking energy: -486.555 Base-Backbone interact. energy: 10.603 local terms energy: -489.749373 where: bonds (distance) C4'-P energy: -91.581 bonds (distance) P-C4' energy: -88.467 flat angles C4'-P-C4' energy: -95.911 flat angles P-C4'-P energy: -73.050 tors. eta vs tors. theta energy: -140.740 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1598.270714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.417787 (E_RNA) where: Base-Base interactions energy: -1118.767 where: short stacking energy: -472.529 Base-Backbone interact. energy: -0.900 local terms energy: -479.750216 where: bonds (distance) C4'-P energy: -88.008 bonds (distance) P-C4' energy: -85.431 flat angles C4'-P-C4' energy: -106.652 flat angles P-C4'-P energy: -64.893 tors. eta vs tors. theta energy: -134.765 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1586.090779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.090779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.725410 (E_RNA) where: Base-Base interactions energy: -1127.429 where: short stacking energy: -480.445 Base-Backbone interact. energy: -0.610 local terms energy: -458.686757 where: bonds (distance) C4'-P energy: -80.919 bonds (distance) P-C4' energy: -81.869 flat angles C4'-P-C4' energy: -92.614 flat angles P-C4'-P energy: -69.052 tors. eta vs tors. theta energy: -134.233 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1477.001113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.001113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.147639 (E_RNA) where: Base-Base interactions energy: -1043.411 where: short stacking energy: -433.936 Base-Backbone interact. energy: 7.964 local terms energy: -444.700604 where: bonds (distance) C4'-P energy: -74.843 bonds (distance) P-C4' energy: -80.406 flat angles C4'-P-C4' energy: -87.437 flat angles P-C4'-P energy: -68.878 tors. eta vs tors. theta energy: -133.136 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1371.333950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.333950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.331830 (E_RNA) where: Base-Base interactions energy: -980.714 where: short stacking energy: -410.622 Base-Backbone interact. energy: 1.503 local terms energy: -403.121100 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -85.235 flat angles C4'-P-C4' energy: -78.529 flat angles P-C4'-P energy: -55.858 tors. eta vs tors. theta energy: -117.975 Dist. restrs. and SS energy: 10.998 (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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1374.172207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.172207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.378671 (E_RNA) where: Base-Base interactions energy: -977.703 where: short stacking energy: -403.517 Base-Backbone interact. energy: -1.002 local terms energy: -399.674216 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -82.892 flat angles C4'-P-C4' energy: -94.250 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -104.307 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1278.841552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.841552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.451501 (E_RNA) where: Base-Base interactions energy: -907.423 where: short stacking energy: -375.622 Base-Backbone interact. energy: -1.511 local terms energy: -386.517711 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -73.018 flat angles C4'-P-C4' energy: -87.045 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -106.882 Dist. restrs. and SS energy: 16.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1239.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.352919 (E_RNA) where: Base-Base interactions energy: -907.838 where: short stacking energy: -363.698 Base-Backbone interact. energy: 3.426 local terms energy: -350.940482 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -98.942 Dist. restrs. and SS energy: 15.718 (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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1143.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.969258 (E_RNA) where: Base-Base interactions energy: -824.469 where: short stacking energy: -344.843 Base-Backbone interact. energy: 1.242 local terms energy: -344.742128 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -79.976 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -85.449 Dist. restrs. and SS energy: 23.977 (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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1071.944144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.944144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.724423 (E_RNA) where: Base-Base interactions energy: -780.613 where: short stacking energy: -322.578 Base-Backbone interact. energy: -1.334 local terms energy: -315.777545 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -66.221 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: 25.780 (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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1608.837860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.837860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.571195 (E_RNA) where: Base-Base interactions energy: -1127.205 where: short stacking energy: -477.585 Base-Backbone interact. energy: 4.871 local terms energy: -487.237561 where: bonds (distance) C4'-P energy: -86.448 bonds (distance) P-C4' energy: -89.420 flat angles C4'-P-C4' energy: -100.066 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -143.907 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1583.632685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.632685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.300955 (E_RNA) where: Base-Base interactions energy: -1120.748 where: short stacking energy: -468.270 Base-Backbone interact. energy: -0.391 local terms energy: -464.161212 where: bonds (distance) C4'-P energy: -79.237 bonds (distance) P-C4' energy: -80.276 flat angles C4'-P-C4' energy: -99.984 flat angles P-C4'-P energy: -64.820 tors. eta vs tors. theta energy: -139.845 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1562.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.950520 (E_RNA) where: Base-Base interactions energy: -1115.713 where: short stacking energy: -479.426 Base-Backbone interact. energy: -2.307 local terms energy: -446.930430 where: bonds (distance) C4'-P energy: -73.146 bonds (distance) P-C4' energy: -78.615 flat angles C4'-P-C4' energy: -91.596 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -134.147 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: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1496.333308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.333308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.661864 (E_RNA) where: Base-Base interactions energy: -1052.995 where: short stacking energy: -435.692 Base-Backbone interact. energy: 1.224 local terms energy: -445.891075 where: bonds (distance) C4'-P energy: -80.409 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -91.504 flat angles P-C4'-P energy: -66.418 tors. eta vs tors. theta energy: -122.742 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1382.016118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.016118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.413876 (E_RNA) where: Base-Base interactions energy: -975.974 where: short stacking energy: -422.554 Base-Backbone interact. energy: 1.656 local terms energy: -422.095132 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -85.844 flat angles C4'-P-C4' energy: -92.400 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -115.438 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1359.008346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.008346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.978245 (E_RNA) where: Base-Base interactions energy: -973.730 where: short stacking energy: -408.087 Base-Backbone interact. energy: 4.553 local terms energy: -398.801088 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -77.375 flat angles C4'-P-C4' energy: -81.317 flat angles P-C4'-P energy: -65.638 tors. eta vs tors. theta energy: -110.527 Dist. restrs. and SS energy: 8.970 (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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1290.464126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.464126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.738071 (E_RNA) where: Base-Base interactions energy: -932.594 where: short stacking energy: -364.476 Base-Backbone interact. energy: -0.083 local terms energy: -363.061864 where: bonds (distance) C4'-P energy: -81.805 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -92.386 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1228.163387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.163387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.211479 (E_RNA) where: Base-Base interactions energy: -869.682 where: short stacking energy: -355.500 Base-Backbone interact. energy: 1.226 local terms energy: -371.755265 where: bonds (distance) C4'-P energy: -74.629 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -81.862 flat angles P-C4'-P energy: -54.764 tors. eta vs tors. theta energy: -97.320 Dist. restrs. and SS energy: 12.048 (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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1139.145699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.145699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.073214 (E_RNA) where: Base-Base interactions energy: -823.822 where: short stacking energy: -333.874 Base-Backbone interact. energy: -1.588 local terms energy: -332.662681 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: 18.928 (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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1105.793689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.793689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.260079 (E_RNA) where: Base-Base interactions energy: -795.287 where: short stacking energy: -337.055 Base-Backbone interact. energy: -3.512 local terms energy: -327.460679 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -81.447 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -90.312 Dist. restrs. and SS energy: 20.466 (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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1618.371467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.371467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.555569 (E_RNA) where: Base-Base interactions energy: -1136.536 where: short stacking energy: -498.652 Base-Backbone interact. energy: -0.982 local terms energy: -482.038143 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -83.768 flat angles C4'-P-C4' energy: -106.129 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -143.031 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1592.718437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.718437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.860036 (E_RNA) where: Base-Base interactions energy: -1113.584 where: short stacking energy: -479.558 Base-Backbone interact. energy: 5.686 local terms energy: -485.961644 where: bonds (distance) C4'-P energy: -73.284 bonds (distance) P-C4' energy: -90.439 flat angles C4'-P-C4' energy: -105.173 flat angles P-C4'-P energy: -65.950 tors. eta vs tors. theta energy: -151.115 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1554.684760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.684760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.228157 (E_RNA) where: Base-Base interactions energy: -1119.845 where: short stacking energy: -467.644 Base-Backbone interact. energy: -3.037 local terms energy: -433.346598 where: bonds (distance) C4'-P energy: -75.756 bonds (distance) P-C4' energy: -85.457 flat angles C4'-P-C4' energy: -82.958 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -137.305 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1500.197673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.197673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.450049 (E_RNA) where: Base-Base interactions energy: -1061.136 where: short stacking energy: -426.257 Base-Backbone interact. energy: -2.599 local terms energy: -437.714712 where: bonds (distance) C4'-P energy: -82.350 bonds (distance) P-C4' energy: -78.794 flat angles C4'-P-C4' energy: -86.604 flat angles P-C4'-P energy: -65.005 tors. eta vs tors. theta energy: -124.962 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1388.179195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.179195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.939296 (E_RNA) where: Base-Base interactions energy: -983.053 where: short stacking energy: -425.626 Base-Backbone interact. energy: 1.538 local terms energy: -420.423733 where: bonds (distance) C4'-P energy: -77.083 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -81.789 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -118.296 Dist. restrs. and SS energy: 13.760 (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: 126 Temperature: 1.150000 Total energy: -1322.057464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.057464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.775182 (E_RNA) where: Base-Base interactions energy: -934.209 where: short stacking energy: -385.799 Base-Backbone interact. energy: -2.100 local terms energy: -392.466784 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -87.500 flat angles P-C4'-P energy: -63.143 tors. eta vs tors. theta energy: -105.872 Dist. restrs. and SS energy: 6.718 (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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1282.006662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.006662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.090460 (E_RNA) where: Base-Base interactions energy: -905.349 where: short stacking energy: -373.536 Base-Backbone interact. energy: -2.015 local terms energy: -388.726991 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -71.902 flat angles C4'-P-C4' energy: -92.698 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -98.312 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1215.307081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.307081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.849593 (E_RNA) where: Base-Base interactions energy: -852.927 where: short stacking energy: -337.848 Base-Backbone interact. energy: 6.956 local terms energy: -382.878670 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -83.958 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -57.441 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: 13.543 (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: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1126.398391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.398391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.339002 (E_RNA) where: Base-Base interactions energy: -791.010 where: short stacking energy: -325.438 Base-Backbone interact. energy: -1.557 local terms energy: -355.771816 where: bonds (distance) C4'-P energy: -80.417 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -81.718 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: 21.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1118.231225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.231225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.247877 (E_RNA) where: Base-Base interactions energy: -772.612 where: short stacking energy: -316.057 Base-Backbone interact. energy: 3.699 local terms energy: -362.335567 where: bonds (distance) C4'-P energy: -75.514 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -79.744 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: 13.017 (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: 127 Temperature: 0.900000 Total energy: -1649.453333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.453333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.173677 (E_RNA) where: Base-Base interactions energy: -1165.221 where: short stacking energy: -497.490 Base-Backbone interact. energy: -0.829 local terms energy: -484.123549 where: bonds (distance) C4'-P energy: -83.792 bonds (distance) P-C4' energy: -93.689 flat angles C4'-P-C4' energy: -95.498 flat angles P-C4'-P energy: -62.883 tors. eta vs tors. theta energy: -148.262 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1581.983924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.983924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.651867 (E_RNA) where: Base-Base interactions energy: -1119.388 where: short stacking energy: -472.501 Base-Backbone interact. energy: 0.603 local terms energy: -463.867159 where: bonds (distance) C4'-P energy: -77.965 bonds (distance) P-C4' energy: -80.920 flat angles C4'-P-C4' energy: -96.611 flat angles P-C4'-P energy: -70.511 tors. eta vs tors. theta energy: -137.861 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1527.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.702384 (E_RNA) where: Base-Base interactions energy: -1082.014 where: short stacking energy: -444.763 Base-Backbone interact. energy: -0.859 local terms energy: -445.829870 where: bonds (distance) C4'-P energy: -75.745 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -88.329 flat angles P-C4'-P energy: -71.189 tors. eta vs tors. theta energy: -131.853 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1458.752757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.752757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.464543 (E_RNA) where: Base-Base interactions energy: -1047.280 where: short stacking energy: -446.941 Base-Backbone interact. energy: -1.373 local terms energy: -420.812246 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -73.163 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -68.757 tors. eta vs tors. theta energy: -122.701 Dist. restrs. and SS energy: 10.712 (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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1474.305129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.305129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.387543 (E_RNA) where: Base-Base interactions energy: -1046.989 where: short stacking energy: -429.670 Base-Backbone interact. energy: -1.926 local terms energy: -427.472068 where: bonds (distance) C4'-P energy: -73.619 bonds (distance) P-C4' energy: -76.293 flat angles C4'-P-C4' energy: -96.949 flat angles P-C4'-P energy: -60.557 tors. eta vs tors. theta energy: -120.054 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1325.264066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.264066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.690261 (E_RNA) where: Base-Base interactions energy: -927.057 where: short stacking energy: -372.184 Base-Backbone interact. energy: 2.321 local terms energy: -404.954263 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -85.431 flat angles C4'-P-C4' energy: -86.183 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -99.928 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1254.480811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.480811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.271118 (E_RNA) where: Base-Base interactions energy: -908.074 where: short stacking energy: -373.085 Base-Backbone interact. energy: -1.662 local terms energy: -351.534480 where: bonds (distance) C4'-P energy: -67.285 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -88.175 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1239.279075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.279075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.107811 (E_RNA) where: Base-Base interactions energy: -886.355 where: short stacking energy: -364.397 Base-Backbone interact. energy: 5.480 local terms energy: -375.232890 where: bonds (distance) C4'-P energy: -77.514 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: 16.829 (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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1074.575523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.575523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.121885 (E_RNA) where: Base-Base interactions energy: -769.641 where: short stacking energy: -322.709 Base-Backbone interact. energy: -1.114 local terms energy: -324.366366 where: bonds (distance) C4'-P energy: -67.402 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -81.464 Dist. restrs. and SS energy: 20.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1113.047503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.047503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.442588 (E_RNA) where: Base-Base interactions energy: -797.135 where: short stacking energy: -304.560 Base-Backbone interact. energy: -0.349 local terms energy: -340.958747 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -69.393 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: 25.395 (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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1622.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.926867 (E_RNA) where: Base-Base interactions energy: -1157.430 where: short stacking energy: -481.265 Base-Backbone interact. energy: -0.353 local terms energy: -465.144112 where: bonds (distance) C4'-P energy: -85.714 bonds (distance) P-C4' energy: -73.525 flat angles C4'-P-C4' energy: -88.744 flat angles P-C4'-P energy: -71.335 tors. eta vs tors. theta energy: -145.826 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1571.805354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.805354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.981812 (E_RNA) where: Base-Base interactions energy: -1114.028 where: short stacking energy: -466.028 Base-Backbone interact. energy: 7.923 local terms energy: -466.877605 where: bonds (distance) C4'-P energy: -85.584 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -101.953 flat angles P-C4'-P energy: -63.552 tors. eta vs tors. theta energy: -140.057 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1531.263587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.263587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.808831 (E_RNA) where: Base-Base interactions energy: -1101.811 where: short stacking energy: -451.671 Base-Backbone interact. energy: 0.923 local terms energy: -434.920686 where: bonds (distance) C4'-P energy: -76.109 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -87.898 flat angles P-C4'-P energy: -59.759 tors. eta vs tors. theta energy: -136.563 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1418.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.054772 (E_RNA) where: Base-Base interactions energy: -1009.194 where: short stacking energy: -416.294 Base-Backbone interact. energy: 0.593 local terms energy: -421.453683 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -97.638 flat angles C4'-P-C4' energy: -85.285 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -116.047 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1474.298946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.298946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.007843 (E_RNA) where: Base-Base interactions energy: -1053.417 where: short stacking energy: -438.877 Base-Backbone interact. energy: 2.853 local terms energy: -425.444078 where: bonds (distance) C4'-P energy: -86.252 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -91.312 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -131.992 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1350.299290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.299290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.607253 (E_RNA) where: Base-Base interactions energy: -978.637 where: short stacking energy: -381.170 Base-Backbone interact. energy: 6.938 local terms energy: -382.908034 where: bonds (distance) C4'-P energy: -76.649 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -56.911 tors. eta vs tors. theta energy: -100.146 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1283.623026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.623026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.494402 (E_RNA) where: Base-Base interactions energy: -924.110 where: short stacking energy: -378.571 Base-Backbone interact. energy: -0.978 local terms energy: -370.406608 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -74.706 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -102.099 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1229.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.928067 (E_RNA) where: Base-Base interactions energy: -872.395 where: short stacking energy: -327.074 Base-Backbone interact. energy: -2.813 local terms energy: -368.720182 where: bonds (distance) C4'-P energy: -69.955 bonds (distance) P-C4' energy: -82.510 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -91.692 Dist. restrs. and SS energy: 14.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1116.635978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.635978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.234451 (E_RNA) where: Base-Base interactions energy: -817.945 where: short stacking energy: -310.348 Base-Backbone interact. energy: -2.565 local terms energy: -320.724257 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -80.804 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: 24.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1113.961101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.961101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.625554 (E_RNA) where: Base-Base interactions energy: -804.920 where: short stacking energy: -331.635 Base-Backbone interact. energy: 0.653 local terms energy: -329.358341 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -71.239 flat angles C4'-P-C4' energy: -70.796 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -89.321 Dist. restrs. and SS energy: 19.664 (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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1629.816697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.816697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.731950 (E_RNA) where: Base-Base interactions energy: -1145.090 where: short stacking energy: -483.231 Base-Backbone interact. energy: -1.046 local terms energy: -484.595948 where: bonds (distance) C4'-P energy: -88.683 bonds (distance) P-C4' energy: -91.972 flat angles C4'-P-C4' energy: -103.325 flat angles P-C4'-P energy: -60.484 tors. eta vs tors. theta energy: -140.131 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1587.520294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.520294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.402794 (E_RNA) where: Base-Base interactions energy: -1119.454 where: short stacking energy: -464.432 Base-Backbone interact. energy: -1.264 local terms energy: -467.684630 where: bonds (distance) C4'-P energy: -81.280 bonds (distance) P-C4' energy: -81.019 flat angles C4'-P-C4' energy: -99.628 flat angles P-C4'-P energy: -65.784 tors. eta vs tors. theta energy: -139.974 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1563.152548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.152548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.469583 (E_RNA) where: Base-Base interactions energy: -1125.506 where: short stacking energy: -472.703 Base-Backbone interact. energy: -0.207 local terms energy: -438.756129 where: bonds (distance) C4'-P energy: -77.884 bonds (distance) P-C4' energy: -77.388 flat angles C4'-P-C4' energy: -90.138 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -139.292 Dist. restrs. and SS energy: 1.317 (S_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: 129 Temperature: 1.050000 Total energy: -1483.134768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.134768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.945979 (E_RNA) where: Base-Base interactions energy: -1070.131 where: short stacking energy: -406.133 Base-Backbone interact. energy: 0.913 local terms energy: -415.728037 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -81.283 flat angles C4'-P-C4' energy: -92.794 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -117.383 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1404.134699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.134699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.761724 (E_RNA) where: Base-Base interactions energy: -987.279 where: short stacking energy: -403.676 Base-Backbone interact. energy: 2.081 local terms energy: -426.563683 where: bonds (distance) C4'-P energy: -81.745 bonds (distance) P-C4' energy: -70.865 flat angles C4'-P-C4' energy: -89.291 flat angles P-C4'-P energy: -55.853 tors. eta vs tors. theta energy: -128.810 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1325.940250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.940250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.282393 (E_RNA) where: Base-Base interactions energy: -951.956 where: short stacking energy: -379.522 Base-Backbone interact. energy: 0.663 local terms energy: -384.990335 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -87.815 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -106.404 Dist. restrs. and SS energy: 10.342 (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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1295.221856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.221856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.186555 (E_RNA) where: Base-Base interactions energy: -941.418 where: short stacking energy: -371.410 Base-Backbone interact. energy: -2.663 local terms energy: -360.105001 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -102.693 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1221.614043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.614043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.426348 (E_RNA) where: Base-Base interactions energy: -875.896 where: short stacking energy: -368.273 Base-Backbone interact. energy: -2.049 local terms energy: -353.481405 where: bonds (distance) C4'-P energy: -72.438 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -94.591 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1107.056248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.056248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.138859 (E_RNA) where: Base-Base interactions energy: -776.446 where: short stacking energy: -325.557 Base-Backbone interact. energy: -2.138 local terms energy: -343.554482 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: 15.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1125.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.023007 (E_RNA) where: Base-Base interactions energy: -819.431 where: short stacking energy: -323.444 Base-Backbone interact. energy: -2.143 local terms energy: -322.448637 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: 18.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1640.408191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.408191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.385449 (E_RNA) where: Base-Base interactions energy: -1158.407 where: short stacking energy: -488.687 Base-Backbone interact. energy: -1.511 local terms energy: -481.466905 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -88.241 flat angles C4'-P-C4' energy: -94.782 flat angles P-C4'-P energy: -69.927 tors. eta vs tors. theta energy: -147.079 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1581.125991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.125991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.560620 (E_RNA) where: Base-Base interactions energy: -1099.922 where: short stacking energy: -464.192 Base-Backbone interact. energy: -2.757 local terms energy: -480.881822 where: bonds (distance) C4'-P energy: -94.928 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -96.147 flat angles P-C4'-P energy: -69.147 tors. eta vs tors. theta energy: -136.069 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1569.159204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.159204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.234949 (E_RNA) where: Base-Base interactions energy: -1119.405 where: short stacking energy: -463.733 Base-Backbone interact. energy: -0.777 local terms energy: -450.053528 where: bonds (distance) C4'-P energy: -77.403 bonds (distance) P-C4' energy: -79.867 flat angles C4'-P-C4' energy: -100.581 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -130.923 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1486.792191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.618848 (E_RNA) where: Base-Base interactions energy: -1067.106 where: short stacking energy: -426.730 Base-Backbone interact. energy: 2.191 local terms energy: -424.703318 where: bonds (distance) C4'-P energy: -69.552 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -91.982 flat angles P-C4'-P energy: -61.588 tors. eta vs tors. theta energy: -118.822 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1373.930224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.930224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.555874 (E_RNA) where: Base-Base interactions energy: -969.197 where: short stacking energy: -392.991 Base-Backbone interact. energy: -2.076 local terms energy: -410.282458 where: bonds (distance) C4'-P energy: -69.367 bonds (distance) P-C4' energy: -76.413 flat angles C4'-P-C4' energy: -90.407 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -113.935 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1349.698016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.698016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.574034 (E_RNA) where: Base-Base interactions energy: -975.492 where: short stacking energy: -385.704 Base-Backbone interact. energy: 5.978 local terms energy: -387.060188 where: bonds (distance) C4'-P energy: -72.741 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -84.350 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -100.270 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1226.632729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.632729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.951550 (E_RNA) where: Base-Base interactions energy: -876.456 where: short stacking energy: -364.667 Base-Backbone interact. energy: -1.943 local terms energy: -355.552380 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -99.436 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1252.537696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.537696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.590266 (E_RNA) where: Base-Base interactions energy: -906.234 where: short stacking energy: -364.765 Base-Backbone interact. energy: -0.458 local terms energy: -352.898175 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -82.805 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -95.807 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1198.585096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.585096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.863022 (E_RNA) where: Base-Base interactions energy: -853.771 where: short stacking energy: -353.249 Base-Backbone interact. energy: 0.027 local terms energy: -356.118825 where: bonds (distance) C4'-P energy: -68.142 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -88.295 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -100.528 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1104.680480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.680480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.578149 (E_RNA) where: Base-Base interactions energy: -798.260 where: short stacking energy: -316.616 Base-Backbone interact. energy: 0.828 local terms energy: -325.146516 where: bonds (distance) C4'-P energy: -73.818 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -74.343 Dist. restrs. and SS energy: 17.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1627.753146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.753146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.816121 (E_RNA) where: Base-Base interactions energy: -1152.171 where: short stacking energy: -483.785 Base-Backbone interact. energy: -1.156 local terms energy: -475.489738 where: bonds (distance) C4'-P energy: -87.083 bonds (distance) P-C4' energy: -81.805 flat angles C4'-P-C4' energy: -94.121 flat angles P-C4'-P energy: -67.131 tors. eta vs tors. theta energy: -145.350 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: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1607.159634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.159634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.201288 (E_RNA) where: Base-Base interactions energy: -1130.710 where: short stacking energy: -476.109 Base-Backbone interact. energy: -1.618 local terms energy: -475.873250 where: bonds (distance) C4'-P energy: -85.038 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -97.040 flat angles P-C4'-P energy: -65.874 tors. eta vs tors. theta energy: -140.423 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1569.412249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.412249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.298573 (E_RNA) where: Base-Base interactions energy: -1110.411 where: short stacking energy: -454.631 Base-Backbone interact. energy: 4.709 local terms energy: -464.596462 where: bonds (distance) C4'-P energy: -80.220 bonds (distance) P-C4' energy: -87.317 flat angles C4'-P-C4' energy: -90.508 flat angles P-C4'-P energy: -66.583 tors. eta vs tors. theta energy: -139.970 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1495.366210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.366210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.031518 (E_RNA) where: Base-Base interactions energy: -1063.339 where: short stacking energy: -426.181 Base-Backbone interact. energy: -2.337 local terms energy: -432.355534 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -85.493 flat angles C4'-P-C4' energy: -89.475 flat angles P-C4'-P energy: -73.154 tors. eta vs tors. theta energy: -121.004 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1373.431440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.431440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.101295 (E_RNA) where: Base-Base interactions energy: -964.757 where: short stacking energy: -395.054 Base-Backbone interact. energy: 0.645 local terms energy: -416.989499 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -82.440 flat angles C4'-P-C4' energy: -93.068 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -105.598 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1337.091586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.091586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.999689 (E_RNA) where: Base-Base interactions energy: -959.017 where: short stacking energy: -393.300 Base-Backbone interact. energy: 1.574 local terms energy: -390.556204 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -86.560 flat angles C4'-P-C4' energy: -81.651 flat angles P-C4'-P energy: -57.713 tors. eta vs tors. theta energy: -106.956 Dist. restrs. and SS energy: 10.908 (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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1219.419128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.419128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.515177 (E_RNA) where: Base-Base interactions energy: -887.715 where: short stacking energy: -353.571 Base-Backbone interact. energy: 4.936 local terms energy: -346.736153 where: bonds (distance) C4'-P energy: -86.991 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -79.914 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -86.445 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: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1289.656255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.656255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.616311 (E_RNA) where: Base-Base interactions energy: -906.288 where: short stacking energy: -359.982 Base-Backbone interact. energy: -2.650 local terms energy: -388.678195 where: bonds (distance) C4'-P energy: -84.139 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -62.345 tors. eta vs tors. theta energy: -94.713 Dist. restrs. and SS energy: 7.960 (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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1151.603392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.603392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.091752 (E_RNA) where: Base-Base interactions energy: -824.331 where: short stacking energy: -320.928 Base-Backbone interact. energy: -0.266 local terms energy: -341.494613 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -92.794 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1074.451272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.451272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.898722 (E_RNA) where: Base-Base interactions energy: -768.115 where: short stacking energy: -314.770 Base-Backbone interact. energy: -1.667 local terms energy: -329.116239 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -86.563 Dist. restrs. and SS energy: 24.447 (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: 132 Temperature: 0.900000 Total energy: -1621.533726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.533726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.022416 (E_RNA) where: Base-Base interactions energy: -1144.000 where: short stacking energy: -490.699 Base-Backbone interact. energy: -1.956 local terms energy: -477.065967 where: bonds (distance) C4'-P energy: -83.572 bonds (distance) P-C4' energy: -86.701 flat angles C4'-P-C4' energy: -100.964 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -138.339 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1602.774763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.774763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.046025 (E_RNA) where: Base-Base interactions energy: -1146.586 where: short stacking energy: -470.063 Base-Backbone interact. energy: -0.694 local terms energy: -456.766498 where: bonds (distance) C4'-P energy: -74.945 bonds (distance) P-C4' energy: -76.302 flat angles C4'-P-C4' energy: -99.517 flat angles P-C4'-P energy: -68.160 tors. eta vs tors. theta energy: -137.842 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1565.348179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.348179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.026604 (E_RNA) where: Base-Base interactions energy: -1127.884 where: short stacking energy: -465.090 Base-Backbone interact. energy: 4.556 local terms energy: -442.698176 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -88.634 flat angles C4'-P-C4' energy: -92.715 flat angles P-C4'-P energy: -63.671 tors. eta vs tors. theta energy: -132.336 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1483.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.262902 (E_RNA) where: Base-Base interactions energy: -1056.329 where: short stacking energy: -426.016 Base-Backbone interact. energy: -1.236 local terms energy: -428.697922 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -89.375 flat angles C4'-P-C4' energy: -87.745 flat angles P-C4'-P energy: -66.605 tors. eta vs tors. theta energy: -120.175 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1394.538988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.538988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.268333 (E_RNA) where: Base-Base interactions energy: -968.924 where: short stacking energy: -388.156 Base-Backbone interact. energy: 7.043 local terms energy: -438.387646 where: bonds (distance) C4'-P energy: -76.202 bonds (distance) P-C4' energy: -81.954 flat angles C4'-P-C4' energy: -88.902 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -124.607 Dist. restrs. and SS energy: 5.729 (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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1338.704524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.704524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.575500 (E_RNA) where: Base-Base interactions energy: -957.262 where: short stacking energy: -405.205 Base-Backbone interact. energy: -0.865 local terms energy: -392.448413 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -72.099 flat angles C4'-P-C4' energy: -86.278 flat angles P-C4'-P energy: -58.270 tors. eta vs tors. theta energy: -114.629 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1289.865213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.865213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.768675 (E_RNA) where: Base-Base interactions energy: -925.837 where: short stacking energy: -357.927 Base-Backbone interact. energy: -3.006 local terms energy: -364.926111 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -80.430 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -103.233 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1169.989762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.989762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.409283 (E_RNA) where: Base-Base interactions energy: -863.968 where: short stacking energy: -348.484 Base-Backbone interact. energy: 10.293 local terms energy: -329.733720 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1186.226650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.226650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.108307 (E_RNA) where: Base-Base interactions energy: -860.639 where: short stacking energy: -349.512 Base-Backbone interact. energy: -2.063 local terms energy: -339.407017 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -98.570 Dist. restrs. and SS energy: 15.882 (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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1093.223150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.223150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.212661 (E_RNA) where: Base-Base interactions energy: -785.578 where: short stacking energy: -329.694 Base-Backbone interact. energy: 2.720 local terms energy: -328.354892 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -90.789 Dist. restrs. and SS energy: 17.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1638.379057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.379057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.290973 (E_RNA) where: Base-Base interactions energy: -1159.317 where: short stacking energy: -486.785 Base-Backbone interact. energy: -0.627 local terms energy: -479.346560 where: bonds (distance) C4'-P energy: -86.145 bonds (distance) P-C4' energy: -77.330 flat angles C4'-P-C4' energy: -97.744 flat angles P-C4'-P energy: -71.601 tors. eta vs tors. theta energy: -146.526 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1597.789575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.789575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.821384 (E_RNA) where: Base-Base interactions energy: -1129.257 where: short stacking energy: -468.658 Base-Backbone interact. energy: -3.310 local terms energy: -466.253783 where: bonds (distance) C4'-P energy: -90.141 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -93.951 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -138.162 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1564.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.998545 (E_RNA) where: Base-Base interactions energy: -1104.498 where: short stacking energy: -453.094 Base-Backbone interact. energy: 4.550 local terms energy: -466.050277 where: bonds (distance) C4'-P energy: -86.056 bonds (distance) P-C4' energy: -85.227 flat angles C4'-P-C4' energy: -92.723 flat angles P-C4'-P energy: -67.326 tors. eta vs tors. theta energy: -134.718 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1470.769883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.769883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.562873 (E_RNA) where: Base-Base interactions energy: -1062.061 where: short stacking energy: -414.196 Base-Backbone interact. energy: 0.700 local terms energy: -411.201221 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -77.922 flat angles C4'-P-C4' energy: -92.954 flat angles P-C4'-P energy: -65.400 tors. eta vs tors. theta energy: -110.471 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1382.241874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.241874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.588542 (E_RNA) where: Base-Base interactions energy: -996.988 where: short stacking energy: -400.454 Base-Backbone interact. energy: 6.405 local terms energy: -399.006195 where: bonds (distance) C4'-P energy: -81.066 bonds (distance) P-C4' energy: -77.850 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -107.393 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1354.437149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.437149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.419816 (E_RNA) where: Base-Base interactions energy: -975.405 where: short stacking energy: -397.438 Base-Backbone interact. energy: -1.959 local terms energy: -385.055606 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -74.492 flat angles C4'-P-C4' energy: -80.613 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -109.069 Dist. restrs. and SS energy: 7.983 (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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1306.155631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.155631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.818105 (E_RNA) where: Base-Base interactions energy: -919.537 where: short stacking energy: -381.019 Base-Backbone interact. energy: 0.223 local terms energy: -400.503947 where: bonds (distance) C4'-P energy: -79.956 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -54.559 tors. eta vs tors. theta energy: -108.691 Dist. restrs. and SS energy: 13.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1180.911342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.911342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.389312 (E_RNA) where: Base-Base interactions energy: -846.454 where: short stacking energy: -358.731 Base-Backbone interact. energy: 2.406 local terms energy: -364.340834 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -61.516 tors. eta vs tors. theta energy: -96.213 Dist. restrs. and SS energy: 27.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1147.064223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.064223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.387599 (E_RNA) where: Base-Base interactions energy: -829.129 where: short stacking energy: -331.623 Base-Backbone interact. energy: 5.250 local terms energy: -341.509138 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -84.878 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -84.620 Dist. restrs. and SS energy: 18.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1104.542519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.542519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.146151 (E_RNA) where: Base-Base interactions energy: -818.126 where: short stacking energy: -347.633 Base-Backbone interact. energy: -1.364 local terms energy: -310.655943 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -91.947 Dist. restrs. and SS energy: 25.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1625.907148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.907148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.662657 (E_RNA) where: Base-Base interactions energy: -1168.381 where: short stacking energy: -492.320 Base-Backbone interact. energy: -1.906 local terms energy: -456.375398 where: bonds (distance) C4'-P energy: -79.929 bonds (distance) P-C4' energy: -78.922 flat angles C4'-P-C4' energy: -91.468 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -141.302 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1609.151945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.151945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.785288 (E_RNA) where: Base-Base interactions energy: -1137.581 where: short stacking energy: -475.283 Base-Backbone interact. energy: 3.751 local terms energy: -476.955619 where: bonds (distance) C4'-P energy: -83.756 bonds (distance) P-C4' energy: -77.862 flat angles C4'-P-C4' energy: -105.851 flat angles P-C4'-P energy: -65.391 tors. eta vs tors. theta energy: -144.094 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1566.193894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.193894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.696179 (E_RNA) where: Base-Base interactions energy: -1111.848 where: short stacking energy: -467.687 Base-Backbone interact. energy: -1.486 local terms energy: -454.361739 where: bonds (distance) C4'-P energy: -68.048 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -102.306 flat angles P-C4'-P energy: -67.271 tors. eta vs tors. theta energy: -141.947 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1517.100545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.100545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.949028 (E_RNA) where: Base-Base interactions energy: -1075.291 where: short stacking energy: -436.737 Base-Backbone interact. energy: 0.378 local terms energy: -444.035982 where: bonds (distance) C4'-P energy: -85.794 bonds (distance) P-C4' energy: -85.767 flat angles C4'-P-C4' energy: -86.105 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -129.589 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1384.334151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.334151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.466808 (E_RNA) where: Base-Base interactions energy: -979.382 where: short stacking energy: -406.776 Base-Backbone interact. energy: 5.857 local terms energy: -418.941588 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -82.969 flat angles C4'-P-C4' energy: -91.789 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -115.405 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1368.295143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.295143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.887802 (E_RNA) where: Base-Base interactions energy: -962.361 where: short stacking energy: -381.221 Base-Backbone interact. energy: 0.660 local terms energy: -413.186356 where: bonds (distance) C4'-P energy: -83.960 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -92.119 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -102.401 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1303.405364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.405364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.652021 (E_RNA) where: Base-Base interactions energy: -931.353 where: short stacking energy: -388.549 Base-Backbone interact. energy: 1.110 local terms energy: -388.408757 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -81.510 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -113.497 Dist. restrs. and SS energy: 15.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1189.557417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.557417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.272886 (E_RNA) where: Base-Base interactions energy: -861.369 where: short stacking energy: -340.344 Base-Backbone interact. energy: 4.261 local terms energy: -355.165404 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -75.647 flat angles C4'-P-C4' energy: -78.985 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -90.843 Dist. restrs. and SS energy: 22.715 (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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1206.975878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.975878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.348779 (E_RNA) where: Base-Base interactions energy: -874.764 where: short stacking energy: -349.176 Base-Backbone interact. energy: 3.814 local terms energy: -349.399276 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -86.742 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1110.992478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.992478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.993957 (E_RNA) where: Base-Base interactions energy: -832.914 where: short stacking energy: -338.467 Base-Backbone interact. energy: 0.542 local terms energy: -298.621780 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -69.543 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: 20.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1626.537734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.537734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.339409 (E_RNA) where: Base-Base interactions energy: -1147.027 where: short stacking energy: -475.924 Base-Backbone interact. energy: -0.956 local terms energy: -479.356342 where: bonds (distance) C4'-P energy: -83.709 bonds (distance) P-C4' energy: -86.469 flat angles C4'-P-C4' energy: -105.423 flat angles P-C4'-P energy: -61.013 tors. eta vs tors. theta energy: -142.743 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1597.213122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.213122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.985316 (E_RNA) where: Base-Base interactions energy: -1130.840 where: short stacking energy: -476.727 Base-Backbone interact. energy: -0.488 local terms energy: -467.657360 where: bonds (distance) C4'-P energy: -82.367 bonds (distance) P-C4' energy: -82.532 flat angles C4'-P-C4' energy: -97.901 flat angles P-C4'-P energy: -66.228 tors. eta vs tors. theta energy: -138.629 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1545.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.466399 (E_RNA) where: Base-Base interactions energy: -1101.578 where: short stacking energy: -462.746 Base-Backbone interact. energy: -0.706 local terms energy: -444.182696 where: bonds (distance) C4'-P energy: -73.119 bonds (distance) P-C4' energy: -85.627 flat angles C4'-P-C4' energy: -96.078 flat angles P-C4'-P energy: -57.760 tors. eta vs tors. theta energy: -131.599 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1503.243628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.243628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.584990 (E_RNA) where: Base-Base interactions energy: -1074.038 where: short stacking energy: -431.530 Base-Backbone interact. energy: -3.565 local terms energy: -426.982208 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -88.717 flat angles P-C4'-P energy: -63.236 tors. eta vs tors. theta energy: -126.796 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1396.832126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.620301 (E_RNA) where: Base-Base interactions energy: -996.667 where: short stacking energy: -430.033 Base-Backbone interact. energy: 5.523 local terms energy: -411.476110 where: bonds (distance) C4'-P energy: -78.277 bonds (distance) P-C4' energy: -81.313 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -62.286 tors. eta vs tors. theta energy: -116.426 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1353.989778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.989778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.045389 (E_RNA) where: Base-Base interactions energy: -963.818 where: short stacking energy: -382.132 Base-Backbone interact. energy: -1.053 local terms energy: -399.174776 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -89.910 flat angles C4'-P-C4' energy: -83.744 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -109.258 Dist. restrs. and SS energy: 10.056 (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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1314.346160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.121211 (E_RNA) where: Base-Base interactions energy: -925.950 where: short stacking energy: -375.050 Base-Backbone interact. energy: 3.008 local terms energy: -399.179503 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -76.773 flat angles C4'-P-C4' energy: -83.035 flat angles P-C4'-P energy: -64.564 tors. eta vs tors. theta energy: -108.370 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1233.713401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.713401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.956426 (E_RNA) where: Base-Base interactions energy: -875.406 where: short stacking energy: -348.861 Base-Backbone interact. energy: 6.540 local terms energy: -383.090629 where: bonds (distance) C4'-P energy: -73.561 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -86.545 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -103.822 Dist. restrs. and SS energy: 18.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1118.117452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.117452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.451681 (E_RNA) where: Base-Base interactions energy: -810.051 where: short stacking energy: -355.888 Base-Backbone interact. energy: 4.979 local terms energy: -331.379648 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -92.020 Dist. restrs. and SS energy: 18.334 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1053.306059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.306059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.854005 (E_RNA) where: Base-Base interactions energy: -761.756 where: short stacking energy: -326.994 Base-Backbone interact. energy: -2.283 local terms energy: -310.815192 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: 21.548 (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: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1616.559127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.559127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.858647 (E_RNA) where: Base-Base interactions energy: -1134.009 where: short stacking energy: -477.841 Base-Backbone interact. energy: -2.770 local terms energy: -481.079197 where: bonds (distance) C4'-P energy: -90.559 bonds (distance) P-C4' energy: -84.541 flat angles C4'-P-C4' energy: -100.702 flat angles P-C4'-P energy: -64.734 tors. eta vs tors. theta energy: -140.544 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1578.250326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.250326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.619307 (E_RNA) where: Base-Base interactions energy: -1118.410 where: short stacking energy: -458.593 Base-Backbone interact. energy: 5.283 local terms energy: -466.492749 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -72.737 flat angles C4'-P-C4' energy: -100.951 flat angles P-C4'-P energy: -68.738 tors. eta vs tors. theta energy: -141.804 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1541.615392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.615392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.522353 (E_RNA) where: Base-Base interactions energy: -1095.622 where: short stacking energy: -442.663 Base-Backbone interact. energy: 8.406 local terms energy: -456.306462 where: bonds (distance) C4'-P energy: -86.266 bonds (distance) P-C4' energy: -81.801 flat angles C4'-P-C4' energy: -95.621 flat angles P-C4'-P energy: -65.744 tors. eta vs tors. theta energy: -126.874 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1493.785043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.785043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.054184 (E_RNA) where: Base-Base interactions energy: -1073.995 where: short stacking energy: -433.487 Base-Backbone interact. energy: -3.763 local terms energy: -418.295367 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -92.966 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -126.083 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1379.597424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.597424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.792407 (E_RNA) where: Base-Base interactions energy: -957.826 where: short stacking energy: -403.873 Base-Backbone interact. energy: 1.317 local terms energy: -431.283461 where: bonds (distance) C4'-P energy: -80.016 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -92.852 flat angles P-C4'-P energy: -57.758 tors. eta vs tors. theta energy: -125.770 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1355.800373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.800373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.851802 (E_RNA) where: Base-Base interactions energy: -978.091 where: short stacking energy: -392.430 Base-Backbone interact. energy: -3.846 local terms energy: -380.914903 where: bonds (distance) C4'-P energy: -71.253 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -83.546 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -108.860 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1329.615641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.615641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.355609 (E_RNA) where: Base-Base interactions energy: -971.761 where: short stacking energy: -392.730 Base-Backbone interact. energy: 9.535 local terms energy: -373.129901 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -105.335 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1246.652389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.652389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.910025 (E_RNA) where: Base-Base interactions energy: -900.561 where: short stacking energy: -373.122 Base-Backbone interact. energy: 0.917 local terms energy: -357.265305 where: bonds (distance) C4'-P energy: -73.569 bonds (distance) P-C4' energy: -78.977 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -99.159 Dist. restrs. and SS energy: 10.258 (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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1139.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.810319 (E_RNA) where: Base-Base interactions energy: -824.838 where: short stacking energy: -324.342 Base-Backbone interact. energy: -2.801 local terms energy: -329.171555 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -69.728 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: 17.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1066.027528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.027528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.567085 (E_RNA) where: Base-Base interactions energy: -764.959 where: short stacking energy: -296.482 Base-Backbone interact. energy: 3.552 local terms energy: -327.160363 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -81.377 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -85.198 Dist. restrs. and SS energy: 22.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1616.551370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.551370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.103288 (E_RNA) where: Base-Base interactions energy: -1144.725 where: short stacking energy: -490.231 Base-Backbone interact. energy: -1.483 local terms energy: -470.895294 where: bonds (distance) C4'-P energy: -83.520 bonds (distance) P-C4' energy: -90.703 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -69.642 tors. eta vs tors. theta energy: -139.407 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: 137 Temperature: 0.950000 Total energy: -1590.957143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.957143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.249043 (E_RNA) where: Base-Base interactions energy: -1130.695 where: short stacking energy: -482.966 Base-Backbone interact. energy: 4.735 local terms energy: -466.289208 where: bonds (distance) C4'-P energy: -71.014 bonds (distance) P-C4' energy: -86.404 flat angles C4'-P-C4' energy: -93.392 flat angles P-C4'-P energy: -71.003 tors. eta vs tors. theta energy: -144.476 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1536.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.945837 (E_RNA) where: Base-Base interactions energy: -1100.523 where: short stacking energy: -444.177 Base-Backbone interact. energy: 6.887 local terms energy: -444.310707 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -70.389 tors. eta vs tors. theta energy: -130.037 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1484.497678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.497678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.953917 (E_RNA) where: Base-Base interactions energy: -1055.980 where: short stacking energy: -423.557 Base-Backbone interact. energy: -4.077 local terms energy: -426.896858 where: bonds (distance) C4'-P energy: -65.138 bonds (distance) P-C4' energy: -82.001 flat angles C4'-P-C4' energy: -94.081 flat angles P-C4'-P energy: -69.832 tors. eta vs tors. theta energy: -115.844 Dist. restrs. and SS energy: 2.456 (S_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: 137 Temperature: 1.100000 Total energy: -1381.975273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.975273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.576410 (E_RNA) where: Base-Base interactions energy: -990.984 where: short stacking energy: -396.452 Base-Backbone interact. energy: 6.253 local terms energy: -402.845818 where: bonds (distance) C4'-P energy: -72.726 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -83.963 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -112.444 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1364.075147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.075147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.532051 (E_RNA) where: Base-Base interactions energy: -979.302 where: short stacking energy: -383.845 Base-Backbone interact. energy: 4.195 local terms energy: -399.424906 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -80.179 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -111.387 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1365.696084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.696084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.560890 (E_RNA) where: Base-Base interactions energy: -976.163 where: short stacking energy: -392.793 Base-Backbone interact. energy: 2.754 local terms energy: -399.152168 where: bonds (distance) C4'-P energy: -78.967 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -86.159 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -105.573 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1223.794216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.794216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.782015 (E_RNA) where: Base-Base interactions energy: -872.782 where: short stacking energy: -357.771 Base-Backbone interact. energy: -0.956 local terms energy: -370.043398 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -77.064 flat angles C4'-P-C4' energy: -91.728 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -98.195 Dist. restrs. and SS energy: 19.988 (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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1133.718655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.718655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.140114 (E_RNA) where: Base-Base interactions energy: -825.991 where: short stacking energy: -328.157 Base-Backbone interact. energy: 1.045 local terms energy: -325.193813 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -86.302 Dist. restrs. and SS energy: 16.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1071.364744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.364744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.069984 (E_RNA) where: Base-Base interactions energy: -750.981 where: short stacking energy: -322.985 Base-Backbone interact. energy: 0.074 local terms energy: -349.163846 where: bonds (distance) C4'-P energy: -66.409 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -78.456 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -89.817 Dist. restrs. and SS energy: 28.705 (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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1633.281855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.281855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.380910 (E_RNA) where: Base-Base interactions energy: -1154.523 where: short stacking energy: -491.125 Base-Backbone interact. energy: -3.760 local terms energy: -476.097835 where: bonds (distance) C4'-P energy: -85.368 bonds (distance) P-C4' energy: -84.295 flat angles C4'-P-C4' energy: -98.166 flat angles P-C4'-P energy: -68.515 tors. eta vs tors. theta energy: -139.754 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1591.550635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.550635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.044780 (E_RNA) where: Base-Base interactions energy: -1126.098 where: short stacking energy: -477.972 Base-Backbone interact. energy: 4.337 local terms energy: -471.282822 where: bonds (distance) C4'-P energy: -81.360 bonds (distance) P-C4' energy: -83.936 flat angles C4'-P-C4' energy: -103.021 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -140.870 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1558.480692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.480692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.065213 (E_RNA) where: Base-Base interactions energy: -1114.325 where: short stacking energy: -460.913 Base-Backbone interact. energy: 6.522 local terms energy: -451.261886 where: bonds (distance) C4'-P energy: -83.474 bonds (distance) P-C4' energy: -76.590 flat angles C4'-P-C4' energy: -95.822 flat angles P-C4'-P energy: -67.626 tors. eta vs tors. theta energy: -127.750 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1512.101819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.101819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.279066 (E_RNA) where: Base-Base interactions energy: -1086.116 where: short stacking energy: -442.219 Base-Backbone interact. energy: 2.785 local terms energy: -429.948126 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -82.626 flat angles C4'-P-C4' energy: -93.885 flat angles P-C4'-P energy: -63.119 tors. eta vs tors. theta energy: -118.098 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1374.920927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.920927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.715096 (E_RNA) where: Base-Base interactions energy: -989.248 where: short stacking energy: -391.973 Base-Backbone interact. energy: 5.708 local terms energy: -401.174687 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -93.799 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -101.753 Dist. restrs. and SS energy: 9.794 (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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1372.037509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.037509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.830529 (E_RNA) where: Base-Base interactions energy: -956.919 where: short stacking energy: -393.488 Base-Backbone interact. energy: -0.016 local terms energy: -423.895658 where: bonds (distance) C4'-P energy: -79.090 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -91.732 flat angles P-C4'-P energy: -66.076 tors. eta vs tors. theta energy: -115.312 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1297.285242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.285242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.504249 (E_RNA) where: Base-Base interactions energy: -925.755 where: short stacking energy: -371.180 Base-Backbone interact. energy: -2.527 local terms energy: -380.222125 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -106.174 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1215.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.127061 (E_RNA) where: Base-Base interactions energy: -865.487 where: short stacking energy: -346.551 Base-Backbone interact. energy: -2.423 local terms energy: -357.217133 where: bonds (distance) C4'-P energy: -75.432 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -81.049 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -90.660 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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1140.991949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.991949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.517315 (E_RNA) where: Base-Base interactions energy: -802.890 where: short stacking energy: -330.737 Base-Backbone interact. energy: -1.599 local terms energy: -351.029028 where: bonds (distance) C4'-P energy: -73.748 bonds (distance) P-C4' energy: -67.983 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: 14.525 (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: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1057.800561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.800561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.556546 (E_RNA) where: Base-Base interactions energy: -765.816 where: short stacking energy: -301.059 Base-Backbone interact. energy: -0.162 local terms energy: -306.577757 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: 14.756 (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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1613.694573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.694573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.294447 (E_RNA) where: Base-Base interactions energy: -1136.549 where: short stacking energy: -474.735 Base-Backbone interact. energy: -1.878 local terms energy: -475.867550 where: bonds (distance) C4'-P energy: -80.139 bonds (distance) P-C4' energy: -89.468 flat angles C4'-P-C4' energy: -100.585 flat angles P-C4'-P energy: -67.645 tors. eta vs tors. theta energy: -138.031 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1584.161761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.161761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.238685 (E_RNA) where: Base-Base interactions energy: -1122.123 where: short stacking energy: -477.087 Base-Backbone interact. energy: 1.688 local terms energy: -464.804149 where: bonds (distance) C4'-P energy: -80.645 bonds (distance) P-C4' energy: -83.458 flat angles C4'-P-C4' energy: -97.783 flat angles P-C4'-P energy: -64.861 tors. eta vs tors. theta energy: -138.057 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1568.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.393970 (E_RNA) where: Base-Base interactions energy: -1126.943 where: short stacking energy: -457.873 Base-Backbone interact. energy: 5.218 local terms energy: -447.669382 where: bonds (distance) C4'-P energy: -75.984 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -95.508 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -130.980 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1493.921789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.921789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.812493 (E_RNA) where: Base-Base interactions energy: -1063.156 where: short stacking energy: -455.433 Base-Backbone interact. energy: -0.751 local terms energy: -431.905917 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -78.969 flat angles C4'-P-C4' energy: -87.213 flat angles P-C4'-P energy: -70.964 tors. eta vs tors. theta energy: -129.885 Dist. restrs. and SS energy: 1.891 (S_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: 139 Temperature: 1.100000 Total energy: -1406.797839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.797839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.384702 (E_RNA) where: Base-Base interactions energy: -1029.553 where: short stacking energy: -411.671 Base-Backbone interact. energy: 3.969 local terms energy: -392.800571 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -82.305 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -102.282 Dist. restrs. and SS energy: 11.587 (S_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: 139 Temperature: 1.150000 Total energy: -1304.631820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.631820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.128470 (E_RNA) where: Base-Base interactions energy: -919.128 where: short stacking energy: -380.659 Base-Backbone interact. energy: 10.426 local terms energy: -404.426793 where: bonds (distance) C4'-P energy: -74.120 bonds (distance) P-C4' energy: -91.309 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -99.914 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1299.873337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.873337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.692106 (E_RNA) where: Base-Base interactions energy: -926.728 where: short stacking energy: -367.815 Base-Backbone interact. energy: 8.386 local terms energy: -389.350455 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -73.832 flat angles C4'-P-C4' energy: -87.149 flat angles P-C4'-P energy: -63.873 tors. eta vs tors. theta energy: -104.125 Dist. restrs. and SS energy: 7.819 (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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1218.177756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.177756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.611476 (E_RNA) where: Base-Base interactions energy: -867.665 where: short stacking energy: -347.334 Base-Backbone interact. energy: -1.063 local terms energy: -361.883338 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -71.432 flat angles C4'-P-C4' energy: -87.826 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -97.124 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1116.201890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.201890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.879317 (E_RNA) where: Base-Base interactions energy: -801.567 where: short stacking energy: -295.988 Base-Backbone interact. energy: 6.781 local terms energy: -331.093941 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -72.579 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -82.623 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1079.691347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.691347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.166274 (E_RNA) where: Base-Base interactions energy: -784.862 where: short stacking energy: -316.283 Base-Backbone interact. energy: 0.197 local terms energy: -325.500894 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -76.176 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -86.549 Dist. restrs. and SS energy: 30.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1625.359205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.359205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.446893 (E_RNA) where: Base-Base interactions energy: -1138.484 where: short stacking energy: -473.320 Base-Backbone interact. energy: -2.557 local terms energy: -485.406208 where: bonds (distance) C4'-P energy: -83.255 bonds (distance) P-C4' energy: -87.630 flat angles C4'-P-C4' energy: -105.115 flat angles P-C4'-P energy: -69.192 tors. eta vs tors. theta energy: -140.214 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1596.191294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.191294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.856678 (E_RNA) where: Base-Base interactions energy: -1126.185 where: short stacking energy: -468.915 Base-Backbone interact. energy: 1.182 local terms energy: -472.852944 where: bonds (distance) C4'-P energy: -80.411 bonds (distance) P-C4' energy: -80.681 flat angles C4'-P-C4' energy: -94.979 flat angles P-C4'-P energy: -74.434 tors. eta vs tors. theta energy: -142.349 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1551.829830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.829830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.805212 (E_RNA) where: Base-Base interactions energy: -1092.440 where: short stacking energy: -443.205 Base-Backbone interact. energy: -1.472 local terms energy: -459.893632 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -81.650 flat angles C4'-P-C4' energy: -98.104 flat angles P-C4'-P energy: -78.352 tors. eta vs tors. theta energy: -126.717 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1485.535197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.535197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.149601 (E_RNA) where: Base-Base interactions energy: -1048.769 where: short stacking energy: -432.974 Base-Backbone interact. energy: -2.389 local terms energy: -435.991534 where: bonds (distance) C4'-P energy: -79.935 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -97.458 flat angles P-C4'-P energy: -61.875 tors. eta vs tors. theta energy: -119.702 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1383.794888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.794888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.787029 (E_RNA) where: Base-Base interactions energy: -982.885 where: short stacking energy: -397.932 Base-Backbone interact. energy: 0.383 local terms energy: -407.285224 where: bonds (distance) C4'-P energy: -87.549 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -92.949 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -106.569 Dist. restrs. and SS energy: 5.992 (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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1315.163222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.163222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.901244 (E_RNA) where: Base-Base interactions energy: -934.330 where: short stacking energy: -377.619 Base-Backbone interact. energy: 10.776 local terms energy: -398.346698 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -82.846 flat angles C4'-P-C4' energy: -86.778 flat angles P-C4'-P energy: -57.201 tors. eta vs tors. theta energy: -101.922 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1303.026686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.026686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.966914 (E_RNA) where: Base-Base interactions energy: -922.972 where: short stacking energy: -375.972 Base-Backbone interact. energy: -1.544 local terms energy: -384.450723 where: bonds (distance) C4'-P energy: -68.496 bonds (distance) P-C4' energy: -79.043 flat angles C4'-P-C4' energy: -80.010 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -96.601 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1241.483746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.483746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.673695 (E_RNA) where: Base-Base interactions energy: -897.724 where: short stacking energy: -351.596 Base-Backbone interact. energy: 2.180 local terms energy: -359.129470 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -65.145 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -94.476 Dist. restrs. and SS energy: 13.190 (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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1107.451743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.451743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.553737 (E_RNA) where: Base-Base interactions energy: -790.404 where: short stacking energy: -306.271 Base-Backbone interact. energy: 0.657 local terms energy: -337.806529 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: 20.102 (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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1065.538334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.538334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.252276 (E_RNA) where: Base-Base interactions energy: -757.382 where: short stacking energy: -312.017 Base-Backbone interact. energy: -1.074 local terms energy: -329.795809 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -86.271 Dist. restrs. and SS energy: 22.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1624.873269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.873269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.162146 (E_RNA) where: Base-Base interactions energy: -1133.165 where: short stacking energy: -483.887 Base-Backbone interact. energy: -1.658 local terms energy: -491.338874 where: bonds (distance) C4'-P energy: -95.487 bonds (distance) P-C4' energy: -91.497 flat angles C4'-P-C4' energy: -97.292 flat angles P-C4'-P energy: -72.026 tors. eta vs tors. theta energy: -135.038 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1605.290365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.290365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.881341 (E_RNA) where: Base-Base interactions energy: -1135.232 where: short stacking energy: -473.781 Base-Backbone interact. energy: 4.971 local terms energy: -476.619770 where: bonds (distance) C4'-P energy: -83.891 bonds (distance) P-C4' energy: -85.815 flat angles C4'-P-C4' energy: -100.884 flat angles P-C4'-P energy: -63.322 tors. eta vs tors. theta energy: -142.707 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1533.069253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.069253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.813047 (E_RNA) where: Base-Base interactions energy: -1075.394 where: short stacking energy: -447.272 Base-Backbone interact. energy: 0.919 local terms energy: -460.338359 where: bonds (distance) C4'-P energy: -83.135 bonds (distance) P-C4' energy: -82.483 flat angles C4'-P-C4' energy: -93.628 flat angles P-C4'-P energy: -70.053 tors. eta vs tors. theta energy: -131.039 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1485.839833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.792834 (E_RNA) where: Base-Base interactions energy: -1055.575 where: short stacking energy: -411.931 Base-Backbone interact. energy: -2.369 local terms energy: -428.848196 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -85.201 flat angles C4'-P-C4' energy: -91.649 flat angles P-C4'-P energy: -65.354 tors. eta vs tors. theta energy: -120.215 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1381.580998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.580998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.407114 (E_RNA) where: Base-Base interactions energy: -1011.548 where: short stacking energy: -401.754 Base-Backbone interact. energy: 7.693 local terms energy: -382.552028 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -74.359 flat angles C4'-P-C4' energy: -95.479 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -107.251 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: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1357.414495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.414495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.246369 (E_RNA) where: Base-Base interactions energy: -981.601 where: short stacking energy: -390.112 Base-Backbone interact. energy: 7.369 local terms energy: -386.013771 where: bonds (distance) C4'-P energy: -75.312 bonds (distance) P-C4' energy: -78.605 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -109.193 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1266.375391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.375391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.953210 (E_RNA) where: Base-Base interactions energy: -926.183 where: short stacking energy: -377.884 Base-Backbone interact. energy: 4.632 local terms energy: -361.402057 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -75.421 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -108.428 Dist. restrs. and SS energy: 16.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1211.123760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.123760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.031353 (E_RNA) where: Base-Base interactions energy: -874.316 where: short stacking energy: -346.789 Base-Backbone interact. energy: 6.977 local terms energy: -357.691836 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -70.055 flat angles C4'-P-C4' energy: -76.009 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -92.849 Dist. restrs. and SS energy: 13.908 (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: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1130.930524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.930524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.544934 (E_RNA) where: Base-Base interactions energy: -809.113 where: short stacking energy: -320.853 Base-Backbone interact. energy: -1.835 local terms energy: -339.597035 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -81.755 flat angles C4'-P-C4' energy: -84.636 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -87.256 Dist. restrs. and SS energy: 19.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1078.411830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.174000 (E_RNA) where: Base-Base interactions energy: -796.855 where: short stacking energy: -325.668 Base-Backbone interact. energy: -5.129 local terms energy: -296.189254 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -74.141 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -78.771 Dist. restrs. and SS energy: 19.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1653.842781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.842781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.366663 (E_RNA) where: Base-Base interactions energy: -1176.148 where: short stacking energy: -487.623 Base-Backbone interact. energy: -1.494 local terms energy: -476.724068 where: bonds (distance) C4'-P energy: -87.415 bonds (distance) P-C4' energy: -87.896 flat angles C4'-P-C4' energy: -92.708 flat angles P-C4'-P energy: -57.536 tors. eta vs tors. theta energy: -151.168 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1611.713741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.713741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.326750 (E_RNA) where: Base-Base interactions energy: -1124.505 where: short stacking energy: -484.361 Base-Backbone interact. energy: -2.194 local terms energy: -486.627671 where: bonds (distance) C4'-P energy: -83.299 bonds (distance) P-C4' energy: -92.839 flat angles C4'-P-C4' energy: -102.752 flat angles P-C4'-P energy: -65.591 tors. eta vs tors. theta energy: -142.148 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1541.588007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.588007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.699971 (E_RNA) where: Base-Base interactions energy: -1109.786 where: short stacking energy: -471.395 Base-Backbone interact. energy: 6.080 local terms energy: -438.994024 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -95.030 flat angles P-C4'-P energy: -70.376 tors. eta vs tors. theta energy: -132.823 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1480.351456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.351456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.712054 (E_RNA) where: Base-Base interactions energy: -1045.881 where: short stacking energy: -427.963 Base-Backbone interact. energy: -2.831 local terms energy: -433.999967 where: bonds (distance) C4'-P energy: -69.511 bonds (distance) P-C4' energy: -86.726 flat angles C4'-P-C4' energy: -90.588 flat angles P-C4'-P energy: -66.381 tors. eta vs tors. theta energy: -120.794 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1391.820712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.820712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.926036 (E_RNA) where: Base-Base interactions energy: -989.253 where: short stacking energy: -408.292 Base-Backbone interact. energy: 3.020 local terms energy: -419.692764 where: bonds (distance) C4'-P energy: -71.568 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -100.887 flat angles P-C4'-P energy: -59.094 tors. eta vs tors. theta energy: -112.147 Dist. restrs. and SS energy: 14.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1337.977471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.977471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.052082 (E_RNA) where: Base-Base interactions energy: -953.307 where: short stacking energy: -394.241 Base-Backbone interact. energy: 2.481 local terms energy: -395.226195 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -81.732 flat angles C4'-P-C4' energy: -85.099 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -112.591 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1280.851970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.851970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.833462 (E_RNA) where: Base-Base interactions energy: -912.661 where: short stacking energy: -378.507 Base-Backbone interact. energy: 14.422 local terms energy: -396.593919 where: bonds (distance) C4'-P energy: -73.913 bonds (distance) P-C4' energy: -71.526 flat angles C4'-P-C4' energy: -89.177 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -106.997 Dist. restrs. and SS energy: 13.981 (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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1259.456501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.456501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.827814 (E_RNA) where: Base-Base interactions energy: -907.118 where: short stacking energy: -351.439 Base-Backbone interact. energy: 5.327 local terms energy: -368.036029 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -70.042 flat angles C4'-P-C4' energy: -83.255 flat angles P-C4'-P energy: -63.739 tors. eta vs tors. theta energy: -96.022 Dist. restrs. and SS energy: 10.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1132.840156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.840156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.711909 (E_RNA) where: Base-Base interactions energy: -796.747 where: short stacking energy: -333.165 Base-Backbone interact. energy: 1.985 local terms energy: -353.949161 where: bonds (distance) C4'-P energy: -70.766 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -89.788 Dist. restrs. and SS energy: 15.872 (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: 142 Temperature: 1.350000 Total energy: -1083.246477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.246477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.698343 (E_RNA) where: Base-Base interactions energy: -771.046 where: short stacking energy: -306.891 Base-Backbone interact. energy: -2.198 local terms energy: -339.454836 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -87.546 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: 29.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1637.966326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.966326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.693128 (E_RNA) where: Base-Base interactions energy: -1157.465 where: short stacking energy: -487.509 Base-Backbone interact. energy: 0.416 local terms energy: -481.643820 where: bonds (distance) C4'-P energy: -79.286 bonds (distance) P-C4' energy: -89.253 flat angles C4'-P-C4' energy: -99.768 flat angles P-C4'-P energy: -65.869 tors. eta vs tors. theta energy: -147.467 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: 143 Temperature: 0.950000 Total energy: -1593.833942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.833942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.734764 (E_RNA) where: Base-Base interactions energy: -1141.726 where: short stacking energy: -487.045 Base-Backbone interact. energy: -1.383 local terms energy: -451.625443 where: bonds (distance) C4'-P energy: -71.059 bonds (distance) P-C4' energy: -84.133 flat angles C4'-P-C4' energy: -95.985 flat angles P-C4'-P energy: -62.516 tors. eta vs tors. theta energy: -137.931 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1538.648529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.648529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.628255 (E_RNA) where: Base-Base interactions energy: -1115.524 where: short stacking energy: -440.299 Base-Backbone interact. energy: 5.156 local terms energy: -429.260218 where: bonds (distance) C4'-P energy: -79.390 bonds (distance) P-C4' energy: -77.058 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -134.736 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1418.846385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.846385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.218219 (E_RNA) where: Base-Base interactions energy: -1019.695 where: short stacking energy: -418.519 Base-Backbone interact. energy: 4.657 local terms energy: -412.180265 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -89.690 flat angles P-C4'-P energy: -59.969 tors. eta vs tors. theta energy: -105.007 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1455.603367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.603367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.909005 (E_RNA) where: Base-Base interactions energy: -1029.553 where: short stacking energy: -440.713 Base-Backbone interact. energy: -0.247 local terms energy: -428.109180 where: bonds (distance) C4'-P energy: -78.209 bonds (distance) P-C4' energy: -73.060 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -128.716 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1328.827917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.827917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.079685 (E_RNA) where: Base-Base interactions energy: -939.505 where: short stacking energy: -369.271 Base-Backbone interact. energy: 1.978 local terms energy: -399.552734 where: bonds (distance) C4'-P energy: -85.165 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -63.256 tors. eta vs tors. theta energy: -99.321 Dist. restrs. and SS energy: 8.252 (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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1296.300181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.300181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.560200 (E_RNA) where: Base-Base interactions energy: -918.095 where: short stacking energy: -384.647 Base-Backbone interact. energy: -2.975 local terms energy: -388.489772 where: bonds (distance) C4'-P energy: -72.367 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -94.069 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -102.556 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1233.440421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.440421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.433068 (E_RNA) where: Base-Base interactions energy: -870.850 where: short stacking energy: -348.803 Base-Backbone interact. energy: -0.510 local terms energy: -373.073345 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -86.453 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -92.366 Dist. restrs. and SS energy: 10.993 (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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1123.694668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.694668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.381586 (E_RNA) where: Base-Base interactions energy: -796.995 where: short stacking energy: -320.036 Base-Backbone interact. energy: -0.674 local terms energy: -347.712416 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -87.533 Dist. restrs. and SS energy: 21.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1040.004476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.004476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.890646 (E_RNA) where: Base-Base interactions energy: -746.704 where: short stacking energy: -298.556 Base-Backbone interact. energy: -3.874 local terms energy: -315.312828 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: 25.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1626.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.704427 (E_RNA) where: Base-Base interactions energy: -1148.247 where: short stacking energy: -484.018 Base-Backbone interact. energy: 1.204 local terms energy: -480.661609 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -94.456 flat angles C4'-P-C4' energy: -98.398 flat angles P-C4'-P energy: -66.612 tors. eta vs tors. theta energy: -146.993 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1610.958444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.958444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.822872 (E_RNA) where: Base-Base interactions energy: -1142.831 where: short stacking energy: -479.683 Base-Backbone interact. energy: -0.839 local terms energy: -468.153032 where: bonds (distance) C4'-P energy: -77.237 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -98.710 flat angles P-C4'-P energy: -68.816 tors. eta vs tors. theta energy: -140.237 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1557.198823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.198823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.917001 (E_RNA) where: Base-Base interactions energy: -1116.533 where: short stacking energy: -441.269 Base-Backbone interact. energy: 4.839 local terms energy: -446.222637 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -103.888 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -128.013 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1428.825848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.825848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.223510 (E_RNA) where: Base-Base interactions energy: -1025.986 where: short stacking energy: -409.581 Base-Backbone interact. energy: 9.707 local terms energy: -419.944334 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -63.323 tors. eta vs tors. theta energy: -115.411 Dist. restrs. and SS energy: 7.398 (S_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: -1386.710749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.710749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.873268 (E_RNA) where: Base-Base interactions energy: -978.061 where: short stacking energy: -409.725 Base-Backbone interact. energy: -1.106 local terms energy: -414.707239 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -99.119 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -115.033 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1409.909522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.909522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.661309 (E_RNA) where: Base-Base interactions energy: -1012.693 where: short stacking energy: -424.440 Base-Backbone interact. energy: -1.301 local terms energy: -399.667029 where: bonds (distance) C4'-P energy: -73.271 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -83.895 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -115.050 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1256.768555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.768555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.065308 (E_RNA) where: Base-Base interactions energy: -898.266 where: short stacking energy: -357.565 Base-Backbone interact. energy: 1.649 local terms energy: -370.448927 where: bonds (distance) C4'-P energy: -83.929 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -71.471 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -91.952 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1198.352772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.352772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.253449 (E_RNA) where: Base-Base interactions energy: -857.086 where: short stacking energy: -357.560 Base-Backbone interact. energy: -2.104 local terms energy: -361.063041 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -81.800 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -49.239 tors. eta vs tors. theta energy: -97.312 Dist. restrs. and SS energy: 21.901 (S_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: 144 Temperature: 1.300000 Total energy: -1116.950028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.399930 (E_RNA) where: Base-Base interactions energy: -799.093 where: short stacking energy: -335.371 Base-Backbone interact. energy: 2.179 local terms energy: -337.485771 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -69.753 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -91.101 Dist. restrs. and SS energy: 17.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1072.707354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.707354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.476899 (E_RNA) where: Base-Base interactions energy: -781.416 where: short stacking energy: -316.168 Base-Backbone interact. energy: 4.852 local terms energy: -322.913356 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -67.517 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 26.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1636.210220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.210220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.870441 (E_RNA) where: Base-Base interactions energy: -1156.525 where: short stacking energy: -480.977 Base-Backbone interact. energy: 0.332 local terms energy: -480.677433 where: bonds (distance) C4'-P energy: -83.111 bonds (distance) P-C4' energy: -87.239 flat angles C4'-P-C4' energy: -93.562 flat angles P-C4'-P energy: -73.555 tors. eta vs tors. theta energy: -143.212 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1615.419596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.756396 (E_RNA) where: Base-Base interactions energy: -1139.312 where: short stacking energy: -465.996 Base-Backbone interact. energy: -0.167 local terms energy: -477.277211 where: bonds (distance) C4'-P energy: -89.468 bonds (distance) P-C4' energy: -96.126 flat angles C4'-P-C4' energy: -90.714 flat angles P-C4'-P energy: -65.696 tors. eta vs tors. theta energy: -135.274 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1561.557769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.557769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.736350 (E_RNA) where: Base-Base interactions energy: -1126.742 where: short stacking energy: -458.862 Base-Backbone interact. energy: 2.501 local terms energy: -438.495319 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -88.222 flat angles C4'-P-C4' energy: -93.895 flat angles P-C4'-P energy: -57.209 tors. eta vs tors. theta energy: -129.221 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1428.801966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.801966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.790749 (E_RNA) where: Base-Base interactions energy: -1014.207 where: short stacking energy: -412.427 Base-Backbone interact. energy: 4.540 local terms energy: -428.123829 where: bonds (distance) C4'-P energy: -90.514 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -88.396 flat angles P-C4'-P energy: -64.518 tors. eta vs tors. theta energy: -109.968 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1381.568505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.568505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.957534 (E_RNA) where: Base-Base interactions energy: -965.647 where: short stacking energy: -406.484 Base-Backbone interact. energy: -2.364 local terms energy: -419.946641 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -86.244 flat angles C4'-P-C4' energy: -91.945 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -112.761 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1411.669237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.669237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.798980 (E_RNA) where: Base-Base interactions energy: -1000.618 where: short stacking energy: -409.049 Base-Backbone interact. energy: -0.988 local terms energy: -412.192572 where: bonds (distance) C4'-P energy: -78.218 bonds (distance) P-C4' energy: -76.129 flat angles C4'-P-C4' energy: -88.492 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1282.975994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.975994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.348482 (E_RNA) where: Base-Base interactions energy: -943.235 where: short stacking energy: -370.635 Base-Backbone interact. energy: 15.880 local terms energy: -369.994220 where: bonds (distance) C4'-P energy: -78.290 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -79.703 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 14.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1233.637711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.367189 (E_RNA) where: Base-Base interactions energy: -867.509 where: short stacking energy: -355.254 Base-Backbone interact. energy: 1.594 local terms energy: -381.451514 where: bonds (distance) C4'-P energy: -81.979 bonds (distance) P-C4' energy: -73.860 flat angles C4'-P-C4' energy: -83.276 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -98.310 Dist. restrs. and SS energy: 13.729 (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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1167.280606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.280606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.283566 (E_RNA) where: Base-Base interactions energy: -817.457 where: short stacking energy: -355.628 Base-Backbone interact. energy: -1.857 local terms energy: -359.969122 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -77.617 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -95.228 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1008.466737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.466737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.363102 (E_RNA) where: Base-Base interactions energy: -717.751 where: short stacking energy: -295.443 Base-Backbone interact. energy: -2.820 local terms energy: -321.792901 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -74.187 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 33.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1646.040506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.040506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.504478 (E_RNA) where: Base-Base interactions energy: -1171.198 where: short stacking energy: -476.333 Base-Backbone interact. energy: -1.266 local terms energy: -475.040413 where: bonds (distance) C4'-P energy: -88.480 bonds (distance) P-C4' energy: -82.369 flat angles C4'-P-C4' energy: -99.069 flat angles P-C4'-P energy: -62.405 tors. eta vs tors. theta energy: -142.716 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1591.251007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.251007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.417858 (E_RNA) where: Base-Base interactions energy: -1129.781 where: short stacking energy: -466.940 Base-Backbone interact. energy: -0.804 local terms energy: -462.833545 where: bonds (distance) C4'-P energy: -86.453 bonds (distance) P-C4' energy: -72.875 flat angles C4'-P-C4' energy: -94.374 flat angles P-C4'-P energy: -68.768 tors. eta vs tors. theta energy: -140.363 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1553.361863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.361863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.431245 (E_RNA) where: Base-Base interactions energy: -1092.817 where: short stacking energy: -444.543 Base-Backbone interact. energy: -3.791 local terms energy: -457.822698 where: bonds (distance) C4'-P energy: -91.191 bonds (distance) P-C4' energy: -79.678 flat angles C4'-P-C4' energy: -92.851 flat angles P-C4'-P energy: -67.744 tors. eta vs tors. theta energy: -126.359 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1444.510914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.510914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.431245 (E_RNA) where: Base-Base interactions energy: -1041.583 where: short stacking energy: -411.819 Base-Backbone interact. energy: 10.877 local terms energy: -423.725593 where: bonds (distance) C4'-P energy: -82.431 bonds (distance) P-C4' energy: -76.355 flat angles C4'-P-C4' energy: -88.321 flat angles P-C4'-P energy: -51.326 tors. eta vs tors. theta energy: -125.293 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1421.498583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.498583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.255774 (E_RNA) where: Base-Base interactions energy: -1032.033 where: short stacking energy: -411.969 Base-Backbone interact. energy: 2.858 local terms energy: -396.080293 where: bonds (distance) C4'-P energy: -65.490 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -83.353 flat angles P-C4'-P energy: -57.791 tors. eta vs tors. theta energy: -113.645 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1336.517816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.517816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.698062 (E_RNA) where: Base-Base interactions energy: -965.013 where: short stacking energy: -391.846 Base-Backbone interact. energy: 0.338 local terms energy: -377.023792 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -89.518 flat angles P-C4'-P energy: -55.815 tors. eta vs tors. theta energy: -111.165 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1242.128774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.128774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.938788 (E_RNA) where: Base-Base interactions energy: -883.223 where: short stacking energy: -375.361 Base-Backbone interact. energy: 2.195 local terms energy: -380.910038 where: bonds (distance) C4'-P energy: -68.325 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -87.200 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -104.349 Dist. restrs. and SS energy: 19.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1236.184342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.184342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.643354 (E_RNA) where: Base-Base interactions energy: -874.890 where: short stacking energy: -363.980 Base-Backbone interact. energy: -2.061 local terms energy: -370.692672 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -103.365 Dist. restrs. and SS energy: 11.459 (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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1122.356220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.356220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.851521 (E_RNA) where: Base-Base interactions energy: -806.516 where: short stacking energy: -296.439 Base-Backbone interact. energy: -0.368 local terms energy: -332.967561 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -68.786 flat angles C4'-P-C4' energy: -77.514 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -82.374 Dist. restrs. and SS energy: 17.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1099.417328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.417328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.060595 (E_RNA) where: Base-Base interactions energy: -792.893 where: short stacking energy: -322.543 Base-Backbone interact. energy: -2.553 local terms energy: -323.614976 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -90.994 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: 19.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1630.528202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.528202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.779981 (E_RNA) where: Base-Base interactions energy: -1149.649 where: short stacking energy: -475.321 Base-Backbone interact. energy: -1.933 local terms energy: -480.197904 where: bonds (distance) C4'-P energy: -86.925 bonds (distance) P-C4' energy: -87.627 flat angles C4'-P-C4' energy: -96.481 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -147.151 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1595.819416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.819416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.993223 (E_RNA) where: Base-Base interactions energy: -1142.809 where: short stacking energy: -476.889 Base-Backbone interact. energy: 9.155 local terms energy: -463.339444 where: bonds (distance) C4'-P energy: -88.438 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -97.645 flat angles P-C4'-P energy: -62.616 tors. eta vs tors. theta energy: -137.788 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1558.461896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.461896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.480334 (E_RNA) where: Base-Base interactions energy: -1116.088 where: short stacking energy: -457.444 Base-Backbone interact. energy: 4.603 local terms energy: -447.994554 where: bonds (distance) C4'-P energy: -76.522 bonds (distance) P-C4' energy: -80.276 flat angles C4'-P-C4' energy: -92.876 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -130.943 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1461.441732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.441732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.085630 (E_RNA) where: Base-Base interactions energy: -1063.489 where: short stacking energy: -416.283 Base-Backbone interact. energy: -0.570 local terms energy: -399.026827 where: bonds (distance) C4'-P energy: -58.167 bonds (distance) P-C4' energy: -75.679 flat angles C4'-P-C4' energy: -91.370 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -114.649 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1380.173504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.173504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.118651 (E_RNA) where: Base-Base interactions energy: -975.670 where: short stacking energy: -400.990 Base-Backbone interact. energy: 5.567 local terms energy: -421.015880 where: bonds (distance) C4'-P energy: -82.706 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -62.450 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1340.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.841769 (E_RNA) where: Base-Base interactions energy: -958.100 where: short stacking energy: -376.496 Base-Backbone interact. energy: 4.942 local terms energy: -395.684106 where: bonds (distance) C4'-P energy: -77.785 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -67.306 tors. eta vs tors. theta energy: -97.323 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1226.249234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.249234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.746403 (E_RNA) where: Base-Base interactions energy: -879.885 where: short stacking energy: -361.166 Base-Backbone interact. energy: 4.560 local terms energy: -370.421518 where: bonds (distance) C4'-P energy: -71.372 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -80.357 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -98.660 Dist. restrs. and SS energy: 19.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1244.223320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.223320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.186080 (E_RNA) where: Base-Base interactions energy: -904.913 where: short stacking energy: -365.034 Base-Backbone interact. energy: 0.521 local terms energy: -345.794177 where: bonds (distance) C4'-P energy: -69.148 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -99.658 Dist. restrs. and SS energy: 5.963 (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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1098.559589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.559589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.446509 (E_RNA) where: Base-Base interactions energy: -794.315 where: short stacking energy: -318.700 Base-Backbone interact. energy: -3.539 local terms energy: -316.592355 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -79.216 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: 15.887 (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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1067.550219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.550219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.963244 (E_RNA) where: Base-Base interactions energy: -759.940 where: short stacking energy: -308.535 Base-Backbone interact. energy: 0.231 local terms energy: -335.254664 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -71.169 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -80.241 Dist. restrs. and SS energy: 27.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1644.989043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.989043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.037676 (E_RNA) where: Base-Base interactions energy: -1152.646 where: short stacking energy: -483.945 Base-Backbone interact. energy: -2.782 local terms energy: -490.609584 where: bonds (distance) C4'-P energy: -97.907 bonds (distance) P-C4' energy: -86.130 flat angles C4'-P-C4' energy: -92.827 flat angles P-C4'-P energy: -69.428 tors. eta vs tors. theta energy: -144.318 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1595.108127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.108127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.483542 (E_RNA) where: Base-Base interactions energy: -1115.296 where: short stacking energy: -469.043 Base-Backbone interact. energy: -1.978 local terms energy: -479.210199 where: bonds (distance) C4'-P energy: -86.699 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -102.631 flat angles P-C4'-P energy: -69.690 tors. eta vs tors. theta energy: -141.607 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1571.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.498202 (E_RNA) where: Base-Base interactions energy: -1100.636 where: short stacking energy: -473.137 Base-Backbone interact. energy: 2.378 local terms energy: -475.240844 where: bonds (distance) C4'-P energy: -86.436 bonds (distance) P-C4' energy: -81.159 flat angles C4'-P-C4' energy: -97.258 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -143.020 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: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1450.995117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.995117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.304807 (E_RNA) where: Base-Base interactions energy: -1042.714 where: short stacking energy: -419.513 Base-Backbone interact. energy: 6.386 local terms energy: -416.976609 where: bonds (distance) C4'-P energy: -76.784 bonds (distance) P-C4' energy: -82.332 flat angles C4'-P-C4' energy: -98.507 flat angles P-C4'-P energy: -50.260 tors. eta vs tors. theta energy: -109.094 Dist. restrs. and SS energy: 2.310 (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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1388.001575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.001575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.954636 (E_RNA) where: Base-Base interactions energy: -988.709 where: short stacking energy: -404.728 Base-Backbone interact. energy: -3.470 local terms energy: -403.776346 where: bonds (distance) C4'-P energy: -74.971 bonds (distance) P-C4' energy: -75.349 flat angles C4'-P-C4' energy: -78.547 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -122.990 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1335.082846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.082846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.657120 (E_RNA) where: Base-Base interactions energy: -937.942 where: short stacking energy: -374.174 Base-Backbone interact. energy: 0.318 local terms energy: -408.032713 where: bonds (distance) C4'-P energy: -80.871 bonds (distance) P-C4' energy: -80.047 flat angles C4'-P-C4' energy: -86.515 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: 10.574 (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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1267.061100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.061100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.901494 (E_RNA) where: Base-Base interactions energy: -885.739 where: short stacking energy: -350.596 Base-Backbone interact. energy: 3.308 local terms energy: -391.470801 where: bonds (distance) C4'-P energy: -83.076 bonds (distance) P-C4' energy: -72.129 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -102.497 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1181.896044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.723191 (E_RNA) where: Base-Base interactions energy: -835.057 where: short stacking energy: -354.792 Base-Backbone interact. energy: -2.725 local terms energy: -363.941322 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -74.247 flat angles C4'-P-C4' energy: -87.336 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -93.844 Dist. restrs. and SS energy: 19.827 (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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1114.328335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.328335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.238752 (E_RNA) where: Base-Base interactions energy: -800.683 where: short stacking energy: -323.359 Base-Backbone interact. energy: 1.824 local terms energy: -331.379714 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -82.474 Dist. restrs. and SS energy: 15.910 (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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1100.686661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.686661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.475431 (E_RNA) where: Base-Base interactions energy: -762.624 where: short stacking energy: -308.582 Base-Backbone interact. energy: -1.318 local terms energy: -353.532835 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -82.964 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: 16.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1637.405897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.405897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.184332 (E_RNA) where: Base-Base interactions energy: -1160.544 where: short stacking energy: -490.759 Base-Backbone interact. energy: 1.665 local terms energy: -479.305816 where: bonds (distance) C4'-P energy: -81.920 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -102.528 flat angles P-C4'-P energy: -71.704 tors. eta vs tors. theta energy: -147.197 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1576.380930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.380930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.521107 (E_RNA) where: Base-Base interactions energy: -1118.063 where: short stacking energy: -458.402 Base-Backbone interact. energy: 4.267 local terms energy: -463.725591 where: bonds (distance) C4'-P energy: -83.617 bonds (distance) P-C4' energy: -93.550 flat angles C4'-P-C4' energy: -100.269 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -136.859 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1561.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.954392 (E_RNA) where: Base-Base interactions energy: -1113.723 where: short stacking energy: -448.989 Base-Backbone interact. energy: -1.183 local terms energy: -448.048554 where: bonds (distance) C4'-P energy: -79.376 bonds (distance) P-C4' energy: -83.581 flat angles C4'-P-C4' energy: -89.486 flat angles P-C4'-P energy: -67.441 tors. eta vs tors. theta energy: -128.164 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1448.768229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.768229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.531776 (E_RNA) where: Base-Base interactions energy: -1013.879 where: short stacking energy: -408.612 Base-Backbone interact. energy: -2.523 local terms energy: -439.129902 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -92.599 flat angles C4'-P-C4' energy: -92.284 flat angles P-C4'-P energy: -73.964 tors. eta vs tors. theta energy: -114.743 Dist. restrs. and SS energy: 6.764 (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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1447.599234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.599234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.914925 (E_RNA) where: Base-Base interactions energy: -1037.578 where: short stacking energy: -412.031 Base-Backbone interact. energy: 0.077 local terms energy: -411.414117 where: bonds (distance) C4'-P energy: -75.623 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -90.693 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -121.418 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1346.889546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.889546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.006865 (E_RNA) where: Base-Base interactions energy: -961.087 where: short stacking energy: -408.976 Base-Backbone interact. energy: 0.824 local terms energy: -394.744394 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -69.538 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -111.104 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1272.468083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.468083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.535320 (E_RNA) where: Base-Base interactions energy: -906.781 where: short stacking energy: -348.455 Base-Backbone interact. energy: 2.677 local terms energy: -376.431121 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -95.402 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -100.585 Dist. restrs. and SS energy: 8.067 (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: 149 Temperature: 1.250000 Total energy: -1174.046136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.046136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.443406 (E_RNA) where: Base-Base interactions energy: -840.743 where: short stacking energy: -343.928 Base-Backbone interact. energy: 6.393 local terms energy: -358.093334 where: bonds (distance) C4'-P energy: -76.166 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -95.499 Dist. restrs. and SS energy: 18.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1091.939408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.939408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.070023 (E_RNA) where: Base-Base interactions energy: -792.052 where: short stacking energy: -322.708 Base-Backbone interact. energy: -2.883 local terms energy: -318.135130 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -83.933 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -80.530 Dist. restrs. and SS energy: 21.131 (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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1086.014477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.014477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.752051 (E_RNA) where: Base-Base interactions energy: -781.604 where: short stacking energy: -324.588 Base-Backbone interact. energy: -1.722 local terms energy: -325.425362 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: 22.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1663.013437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.013437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.884813 (E_RNA) where: Base-Base interactions energy: -1171.918 where: short stacking energy: -495.198 Base-Backbone interact. energy: -0.931 local terms energy: -491.034917 where: bonds (distance) C4'-P energy: -83.709 bonds (distance) P-C4' energy: -88.490 flat angles C4'-P-C4' energy: -100.718 flat angles P-C4'-P energy: -72.673 tors. eta vs tors. theta energy: -145.444 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1565.375374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.375374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.598278 (E_RNA) where: Base-Base interactions energy: -1117.303 where: short stacking energy: -460.319 Base-Backbone interact. energy: 5.264 local terms energy: -454.558768 where: bonds (distance) C4'-P energy: -78.953 bonds (distance) P-C4' energy: -83.294 flat angles C4'-P-C4' energy: -97.935 flat angles P-C4'-P energy: -63.129 tors. eta vs tors. theta energy: -131.248 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1563.784920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.784920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.814373 (E_RNA) where: Base-Base interactions energy: -1097.427 where: short stacking energy: -455.727 Base-Backbone interact. energy: -1.000 local terms energy: -466.388010 where: bonds (distance) C4'-P energy: -77.638 bonds (distance) P-C4' energy: -85.194 flat angles C4'-P-C4' energy: -99.114 flat angles P-C4'-P energy: -69.405 tors. eta vs tors. theta energy: -135.037 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1461.822505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.822505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.767305 (E_RNA) where: Base-Base interactions energy: -1041.277 where: short stacking energy: -427.581 Base-Backbone interact. energy: -0.510 local terms energy: -426.979477 where: bonds (distance) C4'-P energy: -70.408 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -88.774 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -124.355 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1441.119886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.119886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.961288 (E_RNA) where: Base-Base interactions energy: -1016.312 where: short stacking energy: -410.319 Base-Backbone interact. energy: 0.627 local terms energy: -426.276421 where: bonds (distance) C4'-P energy: -80.240 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -90.679 flat angles P-C4'-P energy: -66.077 tors. eta vs tors. theta energy: -114.547 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1342.561639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.561639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.175118 (E_RNA) where: Base-Base interactions energy: -950.726 where: short stacking energy: -394.976 Base-Backbone interact. energy: -0.788 local terms energy: -398.660732 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -81.433 flat angles C4'-P-C4' energy: -87.679 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -109.652 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1255.700359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.727133 (E_RNA) where: Base-Base interactions energy: -907.149 where: short stacking energy: -377.884 Base-Backbone interact. energy: 3.241 local terms energy: -362.819741 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -97.791 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1162.646229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.646229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.509827 (E_RNA) where: Base-Base interactions energy: -817.374 where: short stacking energy: -335.642 Base-Backbone interact. energy: 2.158 local terms energy: -369.294431 where: bonds (distance) C4'-P energy: -75.615 bonds (distance) P-C4' energy: -78.360 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -86.859 Dist. restrs. and SS energy: 21.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1111.376189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.376189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.096472 (E_RNA) where: Base-Base interactions energy: -814.382 where: short stacking energy: -322.241 Base-Backbone interact. energy: 0.551 local terms energy: -307.265945 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -65.152 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -77.331 Dist. restrs. and SS energy: 9.720 (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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1098.882388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.882388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.538926 (E_RNA) where: Base-Base interactions energy: -774.488 where: short stacking energy: -328.285 Base-Backbone interact. energy: 0.054 local terms energy: -348.104644 where: bonds (distance) C4'-P energy: -78.877 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 23.657 (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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1635.013393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.013393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.683071 (E_RNA) where: Base-Base interactions energy: -1148.952 where: short stacking energy: -486.187 Base-Backbone interact. energy: 1.002 local terms energy: -487.732291 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -82.691 flat angles C4'-P-C4' energy: -102.820 flat angles P-C4'-P energy: -74.086 tors. eta vs tors. theta energy: -149.285 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1613.776917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.776917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.339278 (E_RNA) where: Base-Base interactions energy: -1133.926 where: short stacking energy: -477.464 Base-Backbone interact. energy: -1.277 local terms energy: -479.136474 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -88.735 flat angles C4'-P-C4' energy: -92.906 flat angles P-C4'-P energy: -73.826 tors. eta vs tors. theta energy: -142.915 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1540.653777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.653777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.708265 (E_RNA) where: Base-Base interactions energy: -1101.216 where: short stacking energy: -447.305 Base-Backbone interact. energy: 6.554 local terms energy: -447.046818 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -88.443 flat angles C4'-P-C4' energy: -98.930 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -129.568 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1499.005394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.005394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.228605 (E_RNA) where: Base-Base interactions energy: -1073.023 where: short stacking energy: -442.088 Base-Backbone interact. energy: 0.868 local terms energy: -430.073224 where: bonds (distance) C4'-P energy: -78.735 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -91.027 flat angles P-C4'-P energy: -69.675 tors. eta vs tors. theta energy: -122.997 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1400.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.649116 (E_RNA) where: Base-Base interactions energy: -1010.142 where: short stacking energy: -394.058 Base-Backbone interact. energy: 9.522 local terms energy: -408.029348 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -77.039 flat angles C4'-P-C4' energy: -85.958 flat angles P-C4'-P energy: -61.580 tors. eta vs tors. theta energy: -113.839 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1344.079360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.079360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.838629 (E_RNA) where: Base-Base interactions energy: -966.206 where: short stacking energy: -386.830 Base-Backbone interact. energy: 4.455 local terms energy: -386.088219 where: bonds (distance) C4'-P energy: -74.490 bonds (distance) P-C4' energy: -65.504 flat angles C4'-P-C4' energy: -88.458 flat angles P-C4'-P energy: -53.943 tors. eta vs tors. theta energy: -103.693 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1288.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.231157 (E_RNA) where: Base-Base interactions energy: -902.879 where: short stacking energy: -378.450 Base-Backbone interact. energy: 4.228 local terms energy: -400.579942 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -88.717 flat angles C4'-P-C4' energy: -88.933 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -104.228 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1164.988814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.988814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.728019 (E_RNA) where: Base-Base interactions energy: -813.079 where: short stacking energy: -322.629 Base-Backbone interact. energy: -2.483 local terms energy: -370.165352 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -58.753 tors. eta vs tors. theta energy: -98.826 Dist. restrs. and SS energy: 20.739 (S_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: 151 Temperature: 1.300000 Total energy: -1162.683680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.683680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.347625 (E_RNA) where: Base-Base interactions energy: -818.758 where: short stacking energy: -335.763 Base-Backbone interact. energy: 0.988 local terms energy: -364.577706 where: bonds (distance) C4'-P energy: -70.669 bonds (distance) P-C4' energy: -75.599 flat angles C4'-P-C4' energy: -77.309 flat angles P-C4'-P energy: -55.335 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 19.664 (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: 151 Temperature: 1.350000 Total energy: -1055.818401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.818401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.188352 (E_RNA) where: Base-Base interactions energy: -775.861 where: short stacking energy: -310.641 Base-Backbone interact. energy: -3.910 local terms energy: -288.417278 where: bonds (distance) C4'-P energy: -70.041 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 12.370 (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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1632.880686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.880686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.493408 (E_RNA) where: Base-Base interactions energy: -1150.732 where: short stacking energy: -490.460 Base-Backbone interact. energy: 2.773 local terms energy: -485.534121 where: bonds (distance) C4'-P energy: -83.138 bonds (distance) P-C4' energy: -83.134 flat angles C4'-P-C4' energy: -101.502 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -144.511 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1592.280023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.280023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.883926 (E_RNA) where: Base-Base interactions energy: -1129.503 where: short stacking energy: -465.286 Base-Backbone interact. energy: -1.126 local terms energy: -462.255230 where: bonds (distance) C4'-P energy: -79.077 bonds (distance) P-C4' energy: -86.394 flat angles C4'-P-C4' energy: -90.220 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -138.675 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1553.167130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.167130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.139800 (E_RNA) where: Base-Base interactions energy: -1119.779 where: short stacking energy: -456.892 Base-Backbone interact. energy: 6.292 local terms energy: -440.652653 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -73.163 flat angles C4'-P-C4' energy: -106.477 flat angles P-C4'-P energy: -60.436 tors. eta vs tors. theta energy: -130.949 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1502.729990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.729990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.248653 (E_RNA) where: Base-Base interactions energy: -1081.410 where: short stacking energy: -444.450 Base-Backbone interact. energy: 0.498 local terms energy: -425.337474 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -79.515 flat angles C4'-P-C4' energy: -81.860 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -129.725 Dist. restrs. and SS energy: 3.519 (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: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1381.414798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.414798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.452029 (E_RNA) where: Base-Base interactions energy: -1006.614 where: short stacking energy: -399.137 Base-Backbone interact. energy: 2.867 local terms energy: -384.704261 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -79.245 flat angles C4'-P-C4' energy: -78.897 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -115.815 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1332.728317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.728317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.160128 (E_RNA) where: Base-Base interactions energy: -948.821 where: short stacking energy: -391.767 Base-Backbone interact. energy: 2.121 local terms energy: -395.460346 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -95.839 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -105.436 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1237.038206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.038206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.609283 (E_RNA) where: Base-Base interactions energy: -877.639 where: short stacking energy: -361.053 Base-Backbone interact. energy: 2.217 local terms energy: -376.186869 where: bonds (distance) C4'-P energy: -70.737 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -79.714 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -106.764 Dist. restrs. and SS energy: 14.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1236.563870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.563870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.801812 (E_RNA) where: Base-Base interactions energy: -866.735 where: short stacking energy: -359.954 Base-Backbone interact. energy: 2.750 local terms energy: -388.816894 where: bonds (distance) C4'-P energy: -84.416 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -88.092 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -97.546 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1188.480655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.480655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.108381 (E_RNA) where: Base-Base interactions energy: -844.354 where: short stacking energy: -350.650 Base-Backbone interact. energy: 1.372 local terms energy: -357.126911 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -80.410 flat angles P-C4'-P energy: -51.543 tors. eta vs tors. theta energy: -96.884 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1099.325065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.325065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.438299 (E_RNA) where: Base-Base interactions energy: -802.519 where: short stacking energy: -335.654 Base-Backbone interact. energy: -3.596 local terms energy: -313.323485 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 20.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1635.249594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.249594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.001590 (E_RNA) where: Base-Base interactions energy: -1148.115 where: short stacking energy: -487.586 Base-Backbone interact. energy: 1.864 local terms energy: -489.750067 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -90.903 flat angles C4'-P-C4' energy: -95.826 flat angles P-C4'-P energy: -77.940 tors. eta vs tors. theta energy: -145.695 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1578.697369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.697369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.796141 (E_RNA) where: Base-Base interactions energy: -1123.246 where: short stacking energy: -447.134 Base-Backbone interact. energy: 3.095 local terms energy: -459.644884 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -92.976 flat angles C4'-P-C4' energy: -102.162 flat angles P-C4'-P energy: -65.498 tors. eta vs tors. theta energy: -126.824 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1586.867521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.867521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.122938 (E_RNA) where: Base-Base interactions energy: -1123.968 where: short stacking energy: -474.524 Base-Backbone interact. energy: -0.053 local terms energy: -464.101849 where: bonds (distance) C4'-P energy: -80.849 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -94.829 flat angles P-C4'-P energy: -74.492 tors. eta vs tors. theta energy: -145.365 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1481.198666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.198666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.980555 (E_RNA) where: Base-Base interactions energy: -1032.666 where: short stacking energy: -403.823 Base-Backbone interact. energy: -2.138 local terms energy: -448.176633 where: bonds (distance) C4'-P energy: -79.375 bonds (distance) P-C4' energy: -84.821 flat angles C4'-P-C4' energy: -94.220 flat angles P-C4'-P energy: -69.491 tors. eta vs tors. theta energy: -120.269 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1442.280379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.280379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.597770 (E_RNA) where: Base-Base interactions energy: -1023.918 where: short stacking energy: -413.208 Base-Backbone interact. energy: 2.578 local terms energy: -426.258389 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -90.533 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -62.765 tors. eta vs tors. theta energy: -113.643 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1343.768637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.768637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.109835 (E_RNA) where: Base-Base interactions energy: -983.745 where: short stacking energy: -406.453 Base-Backbone interact. energy: -1.655 local terms energy: -370.709791 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -81.149 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -114.331 Dist. restrs. and SS energy: 12.341 (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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1216.942623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.942623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.350436 (E_RNA) where: Base-Base interactions energy: -868.983 where: short stacking energy: -346.877 Base-Backbone interact. energy: -2.951 local terms energy: -361.416791 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -70.817 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -54.795 tors. eta vs tors. theta energy: -90.139 Dist. restrs. and SS energy: 16.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1217.750281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.750281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.213477 (E_RNA) where: Base-Base interactions energy: -882.160 where: short stacking energy: -343.598 Base-Backbone interact. energy: 6.985 local terms energy: -355.038704 where: bonds (distance) C4'-P energy: -67.596 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -81.271 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -96.897 Dist. restrs. and SS energy: 12.463 (S_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: -1171.177587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.530347 (E_RNA) where: Base-Base interactions energy: -845.531 where: short stacking energy: -332.995 Base-Backbone interact. energy: 3.083 local terms energy: -341.082276 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -81.070 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -89.341 Dist. restrs. and SS energy: 12.353 (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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1076.361422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.361422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.712171 (E_RNA) where: Base-Base interactions energy: -767.368 where: short stacking energy: -323.893 Base-Backbone interact. energy: -1.289 local terms energy: -328.055928 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -73.951 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -85.295 Dist. restrs. and SS energy: 20.351 (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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1624.874785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.874785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.108534 (E_RNA) where: Base-Base interactions energy: -1160.996 where: short stacking energy: -467.139 Base-Backbone interact. energy: 5.138 local terms energy: -470.249744 where: bonds (distance) C4'-P energy: -89.465 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -97.994 flat angles P-C4'-P energy: -73.630 tors. eta vs tors. theta energy: -124.235 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1592.769004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.769004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.240922 (E_RNA) where: Base-Base interactions energy: -1123.060 where: short stacking energy: -484.326 Base-Backbone interact. energy: -1.391 local terms energy: -469.789354 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -86.808 flat angles C4'-P-C4' energy: -99.606 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -143.852 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1595.504467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.504467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.196179 (E_RNA) where: Base-Base interactions energy: -1144.001 where: short stacking energy: -469.886 Base-Backbone interact. energy: -1.178 local terms energy: -451.017517 where: bonds (distance) C4'-P energy: -85.826 bonds (distance) P-C4' energy: -77.094 flat angles C4'-P-C4' energy: -97.831 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -140.631 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1509.324041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.324041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.515620 (E_RNA) where: Base-Base interactions energy: -1067.749 where: short stacking energy: -432.675 Base-Backbone interact. energy: 0.443 local terms energy: -445.210241 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -102.429 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -132.818 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1417.561576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.561576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.068814 (E_RNA) where: Base-Base interactions energy: -1011.471 where: short stacking energy: -406.565 Base-Backbone interact. energy: -3.201 local terms energy: -412.396878 where: bonds (distance) C4'-P energy: -76.743 bonds (distance) P-C4' energy: -90.535 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -111.508 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1361.273876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.273876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.918197 (E_RNA) where: Base-Base interactions energy: -973.991 where: short stacking energy: -376.670 Base-Backbone interact. energy: -0.350 local terms energy: -390.577766 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -60.755 tors. eta vs tors. theta energy: -103.753 Dist. restrs. and SS energy: 3.644 (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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1257.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.299009 (E_RNA) where: Base-Base interactions energy: -910.016 where: short stacking energy: -368.941 Base-Backbone interact. energy: -2.025 local terms energy: -353.257998 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -66.873 flat angles C4'-P-C4' energy: -77.286 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -91.038 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1166.189629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.189629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.032706 (E_RNA) where: Base-Base interactions energy: -851.286 where: short stacking energy: -331.553 Base-Backbone interact. energy: 4.833 local terms energy: -331.580541 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -68.126 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -90.418 Dist. restrs. and SS energy: 11.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1134.706061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.706061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.948247 (E_RNA) where: Base-Base interactions energy: -812.301 where: short stacking energy: -312.882 Base-Backbone interact. energy: 8.955 local terms energy: -348.602482 where: bonds (distance) C4'-P energy: -70.424 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: 17.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1058.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.185151 (E_RNA) where: Base-Base interactions energy: -774.470 where: short stacking energy: -307.780 Base-Backbone interact. energy: -2.402 local terms energy: -308.313121 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -77.181 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -79.909 Dist. restrs. and SS energy: 26.264 (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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1625.388079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.388079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.637842 (E_RNA) where: Base-Base interactions energy: -1169.031 where: short stacking energy: -478.142 Base-Backbone interact. energy: 6.046 local terms energy: -463.652485 where: bonds (distance) C4'-P energy: -91.920 bonds (distance) P-C4' energy: -82.199 flat angles C4'-P-C4' energy: -92.868 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -132.429 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1605.710327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.710327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.530884 (E_RNA) where: Base-Base interactions energy: -1133.642 where: short stacking energy: -478.686 Base-Backbone interact. energy: 1.219 local terms energy: -474.108201 where: bonds (distance) C4'-P energy: -78.343 bonds (distance) P-C4' energy: -78.982 flat angles C4'-P-C4' energy: -103.346 flat angles P-C4'-P energy: -72.985 tors. eta vs tors. theta energy: -140.452 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1590.018984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.018984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.031813 (E_RNA) where: Base-Base interactions energy: -1131.888 where: short stacking energy: -453.060 Base-Backbone interact. energy: -1.619 local terms energy: -457.524261 where: bonds (distance) C4'-P energy: -88.969 bonds (distance) P-C4' energy: -74.377 flat angles C4'-P-C4' energy: -90.807 flat angles P-C4'-P energy: -67.457 tors. eta vs tors. theta energy: -135.914 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1481.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.555228 (E_RNA) where: Base-Base interactions energy: -1083.974 where: short stacking energy: -458.556 Base-Backbone interact. energy: 0.661 local terms energy: -400.241716 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -126.622 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1393.438918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.438918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.535480 (E_RNA) where: Base-Base interactions energy: -987.744 where: short stacking energy: -405.712 Base-Backbone interact. energy: 10.766 local terms energy: -425.557152 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -86.220 flat angles C4'-P-C4' energy: -93.209 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -108.224 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1330.581193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.581193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.516763 (E_RNA) where: Base-Base interactions energy: -926.185 where: short stacking energy: -373.322 Base-Backbone interact. energy: -0.774 local terms energy: -406.557782 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -77.607 flat angles C4'-P-C4' energy: -93.782 flat angles P-C4'-P energy: -67.996 tors. eta vs tors. theta energy: -105.692 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1261.584373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.584373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.943991 (E_RNA) where: Base-Base interactions energy: -926.737 where: short stacking energy: -359.841 Base-Backbone interact. energy: -2.644 local terms energy: -344.563245 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -87.546 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -100.406 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1161.721756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.721756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.355673 (E_RNA) where: Base-Base interactions energy: -830.006 where: short stacking energy: -336.347 Base-Backbone interact. energy: -0.551 local terms energy: -352.798532 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -80.571 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -85.851 Dist. restrs. and SS energy: 21.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1182.771815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.771815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.341191 (E_RNA) where: Base-Base interactions energy: -854.993 where: short stacking energy: -343.990 Base-Backbone interact. energy: -1.023 local terms energy: -337.325852 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -86.371 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -97.903 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1084.632671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.632671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.105734 (E_RNA) where: Base-Base interactions energy: -801.057 where: short stacking energy: -328.385 Base-Backbone interact. energy: -2.622 local terms energy: -303.426589 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -89.964 Dist. restrs. and SS energy: 22.473 (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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1626.350143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.350143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.717642 (E_RNA) where: Base-Base interactions energy: -1156.914 where: short stacking energy: -464.698 Base-Backbone interact. energy: 5.198 local terms energy: -476.001532 where: bonds (distance) C4'-P energy: -87.497 bonds (distance) P-C4' energy: -85.262 flat angles C4'-P-C4' energy: -99.705 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -128.605 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1609.144867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.144867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.454493 (E_RNA) where: Base-Base interactions energy: -1147.289 where: short stacking energy: -484.498 Base-Backbone interact. energy: 0.914 local terms energy: -465.079999 where: bonds (distance) C4'-P energy: -77.921 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -95.194 flat angles P-C4'-P energy: -69.499 tors. eta vs tors. theta energy: -138.767 Dist. restrs. and SS energy: 2.310 (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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1583.251453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.251453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.239515 (E_RNA) where: Base-Base interactions energy: -1137.787 where: short stacking energy: -462.420 Base-Backbone interact. energy: 0.354 local terms energy: -446.805918 where: bonds (distance) C4'-P energy: -75.049 bonds (distance) P-C4' energy: -86.064 flat angles C4'-P-C4' energy: -94.068 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -141.719 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1486.062258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.062258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.664334 (E_RNA) where: Base-Base interactions energy: -1052.270 where: short stacking energy: -434.487 Base-Backbone interact. energy: -2.398 local terms energy: -432.996633 where: bonds (distance) C4'-P energy: -82.466 bonds (distance) P-C4' energy: -78.296 flat angles C4'-P-C4' energy: -89.000 flat angles P-C4'-P energy: -65.145 tors. eta vs tors. theta energy: -118.090 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1384.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.132204 (E_RNA) where: Base-Base interactions energy: -1010.931 where: short stacking energy: -392.142 Base-Backbone interact. energy: 3.552 local terms energy: -383.754002 where: bonds (distance) C4'-P energy: -74.280 bonds (distance) P-C4' energy: -73.965 flat angles C4'-P-C4' energy: -85.731 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -107.698 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1364.165646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.165646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.752269 (E_RNA) where: Base-Base interactions energy: -969.539 where: short stacking energy: -398.884 Base-Backbone interact. energy: 4.915 local terms energy: -403.127828 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -93.507 flat angles P-C4'-P energy: -61.512 tors. eta vs tors. theta energy: -108.154 Dist. restrs. and SS energy: 3.587 (S_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: 156 Temperature: 1.200000 Total energy: -1253.217350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.217350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.191565 (E_RNA) where: Base-Base interactions energy: -929.998 where: short stacking energy: -377.681 Base-Backbone interact. energy: 6.127 local terms energy: -341.320324 where: bonds (distance) C4'-P energy: -68.658 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -77.917 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -87.392 Dist. restrs. and SS energy: 11.974 (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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1167.294282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.294282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.593471 (E_RNA) where: Base-Base interactions energy: -837.647 where: short stacking energy: -320.197 Base-Backbone interact. energy: -0.563 local terms energy: -346.383856 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -99.036 Dist. restrs. and SS energy: 17.299 (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: 156 Temperature: 1.300000 Total energy: -1188.376909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.376909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.644063 (E_RNA) where: Base-Base interactions energy: -845.260 where: short stacking energy: -343.369 Base-Backbone interact. energy: -0.717 local terms energy: -356.667474 where: bonds (distance) C4'-P energy: -62.640 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -81.752 flat angles P-C4'-P energy: -60.483 tors. eta vs tors. theta energy: -91.512 Dist. restrs. and SS energy: 14.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1124.336710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.336710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.623074 (E_RNA) where: Base-Base interactions energy: -797.765 where: short stacking energy: -305.463 Base-Backbone interact. energy: -0.876 local terms energy: -345.982470 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -73.248 flat angles C4'-P-C4' energy: -74.498 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -80.381 Dist. restrs. and SS energy: 20.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1613.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.278668 (E_RNA) where: Base-Base interactions energy: -1148.139 where: short stacking energy: -463.341 Base-Backbone interact. energy: 4.055 local terms energy: -470.195165 where: bonds (distance) C4'-P energy: -87.000 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -99.864 flat angles P-C4'-P energy: -67.831 tors. eta vs tors. theta energy: -136.036 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1604.827762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.827762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.399367 (E_RNA) where: Base-Base interactions energy: -1124.200 where: short stacking energy: -476.029 Base-Backbone interact. energy: 0.305 local terms energy: -482.504717 where: bonds (distance) C4'-P energy: -77.853 bonds (distance) P-C4' energy: -90.632 flat angles C4'-P-C4' energy: -102.468 flat angles P-C4'-P energy: -64.869 tors. eta vs tors. theta energy: -146.682 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1559.983404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.983404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.291328 (E_RNA) where: Base-Base interactions energy: -1098.949 where: short stacking energy: -457.499 Base-Backbone interact. energy: -0.545 local terms energy: -461.796598 where: bonds (distance) C4'-P energy: -81.226 bonds (distance) P-C4' energy: -81.641 flat angles C4'-P-C4' energy: -93.387 flat angles P-C4'-P energy: -64.233 tors. eta vs tors. theta energy: -141.310 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1438.946555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.906624 (E_RNA) where: Base-Base interactions energy: -1034.052 where: short stacking energy: -418.854 Base-Backbone interact. energy: -1.040 local terms energy: -406.814492 where: bonds (distance) C4'-P energy: -80.493 bonds (distance) P-C4' energy: -79.888 flat angles C4'-P-C4' energy: -84.956 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -112.157 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1412.233919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.233919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.375693 (E_RNA) where: Base-Base interactions energy: -1005.492 where: short stacking energy: -422.973 Base-Backbone interact. energy: -0.870 local terms energy: -415.013698 where: bonds (distance) C4'-P energy: -86.175 bonds (distance) P-C4' energy: -71.656 flat angles C4'-P-C4' energy: -86.622 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -115.914 Dist. restrs. and SS energy: 9.142 (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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1302.871848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.871848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.112117 (E_RNA) where: Base-Base interactions energy: -944.784 where: short stacking energy: -378.820 Base-Backbone interact. energy: 8.712 local terms energy: -380.039412 where: bonds (distance) C4'-P energy: -71.894 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -86.934 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -105.070 Dist. restrs. and SS energy: 13.240 (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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1283.833203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.833203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.476668 (E_RNA) where: Base-Base interactions energy: -922.508 where: short stacking energy: -374.509 Base-Backbone interact. energy: 0.388 local terms energy: -368.356371 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -103.551 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1199.770505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.770505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.993864 (E_RNA) where: Base-Base interactions energy: -886.441 where: short stacking energy: -354.570 Base-Backbone interact. energy: 0.590 local terms energy: -336.142896 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -80.279 Dist. restrs. and SS energy: 22.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1126.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.393414 (E_RNA) where: Base-Base interactions energy: -817.680 where: short stacking energy: -326.216 Base-Backbone interact. energy: 7.046 local terms energy: -331.759485 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -84.337 Dist. restrs. and SS energy: 15.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1073.880836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.880836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.252159 (E_RNA) where: Base-Base interactions energy: -770.122 where: short stacking energy: -329.747 Base-Backbone interact. energy: -1.842 local terms energy: -324.288002 where: bonds (distance) C4'-P energy: -59.102 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -72.947 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: 22.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1599.083268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.083268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.873301 (E_RNA) where: Base-Base interactions energy: -1142.161 where: short stacking energy: -453.757 Base-Backbone interact. energy: 3.496 local terms energy: -461.208221 where: bonds (distance) C4'-P energy: -85.709 bonds (distance) P-C4' energy: -89.330 flat angles C4'-P-C4' energy: -93.131 flat angles P-C4'-P energy: -67.731 tors. eta vs tors. theta energy: -125.308 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1599.924163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.924163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.837009 (E_RNA) where: Base-Base interactions energy: -1130.619 where: short stacking energy: -466.856 Base-Backbone interact. energy: -0.795 local terms energy: -470.422827 where: bonds (distance) C4'-P energy: -81.667 bonds (distance) P-C4' energy: -86.827 flat angles C4'-P-C4' energy: -92.217 flat angles P-C4'-P energy: -65.051 tors. eta vs tors. theta energy: -144.660 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: 158 Temperature: 1.000000 Total energy: -1574.731933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.731933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.663328 (E_RNA) where: Base-Base interactions energy: -1118.094 where: short stacking energy: -480.859 Base-Backbone interact. energy: -0.967 local terms energy: -456.602533 where: bonds (distance) C4'-P energy: -82.568 bonds (distance) P-C4' energy: -80.849 flat angles C4'-P-C4' energy: -84.483 flat angles P-C4'-P energy: -66.672 tors. eta vs tors. theta energy: -142.030 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1463.848868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.848868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.160378 (E_RNA) where: Base-Base interactions energy: -1043.397 where: short stacking energy: -428.276 Base-Backbone interact. energy: 1.127 local terms energy: -426.890274 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -82.769 flat angles C4'-P-C4' energy: -85.536 flat angles P-C4'-P energy: -62.800 tors. eta vs tors. theta energy: -125.702 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1404.925184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.925184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.708322 (E_RNA) where: Base-Base interactions energy: -1010.522 where: short stacking energy: -401.179 Base-Backbone interact. energy: -2.305 local terms energy: -397.881646 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -85.491 flat angles C4'-P-C4' energy: -91.754 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -110.987 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1331.401708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.401708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.980661 (E_RNA) where: Base-Base interactions energy: -963.852 where: short stacking energy: -391.104 Base-Backbone interact. energy: 9.046 local terms energy: -384.175152 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -65.044 flat angles C4'-P-C4' energy: -85.071 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -108.987 Dist. restrs. and SS energy: 7.579 (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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1249.974779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.974779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.201224 (E_RNA) where: Base-Base interactions energy: -904.975 where: short stacking energy: -383.775 Base-Backbone interact. energy: 2.083 local terms energy: -364.309925 where: bonds (distance) C4'-P energy: -70.142 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -79.840 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -98.565 Dist. restrs. and SS energy: 17.226 (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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1251.500788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.500788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.949888 (E_RNA) where: Base-Base interactions energy: -897.620 where: short stacking energy: -361.811 Base-Backbone interact. energy: -0.029 local terms energy: -365.300783 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -85.484 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -98.606 Dist. restrs. and SS energy: 11.449 (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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1136.528959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.528959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.450924 (E_RNA) where: Base-Base interactions energy: -828.632 where: short stacking energy: -338.664 Base-Backbone interact. energy: 2.440 local terms energy: -322.258426 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -81.389 Dist. restrs. and SS energy: 11.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1066.868074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.868074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.884825 (E_RNA) where: Base-Base interactions energy: -779.513 where: short stacking energy: -318.418 Base-Backbone interact. energy: -3.562 local terms energy: -311.810436 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 28.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1614.328167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.328167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.480965 (E_RNA) where: Base-Base interactions energy: -1135.802 where: short stacking energy: -473.066 Base-Backbone interact. energy: -2.031 local terms energy: -477.647412 where: bonds (distance) C4'-P energy: -77.075 bonds (distance) P-C4' energy: -82.876 flat angles C4'-P-C4' energy: -107.848 flat angles P-C4'-P energy: -68.221 tors. eta vs tors. theta energy: -141.627 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1621.169940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.169940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.435615 (E_RNA) where: Base-Base interactions energy: -1156.405 where: short stacking energy: -475.233 Base-Backbone interact. energy: -0.443 local terms energy: -465.588437 where: bonds (distance) C4'-P energy: -84.399 bonds (distance) P-C4' energy: -78.417 flat angles C4'-P-C4' energy: -98.667 flat angles P-C4'-P energy: -60.907 tors. eta vs tors. theta energy: -143.198 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1554.572774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.572774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.371583 (E_RNA) where: Base-Base interactions energy: -1101.425 where: short stacking energy: -455.062 Base-Backbone interact. energy: 1.100 local terms energy: -456.046462 where: bonds (distance) C4'-P energy: -80.633 bonds (distance) P-C4' energy: -81.169 flat angles C4'-P-C4' energy: -92.496 flat angles P-C4'-P energy: -65.007 tors. eta vs tors. theta energy: -136.742 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1451.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.584349 (E_RNA) where: Base-Base interactions energy: -1017.888 where: short stacking energy: -431.925 Base-Backbone interact. energy: 2.384 local terms energy: -440.079827 where: bonds (distance) C4'-P energy: -81.562 bonds (distance) P-C4' energy: -78.942 flat angles C4'-P-C4' energy: -86.523 flat angles P-C4'-P energy: -68.237 tors. eta vs tors. theta energy: -124.816 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1387.554219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.554219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.580407 (E_RNA) where: Base-Base interactions energy: -981.309 where: short stacking energy: -406.214 Base-Backbone interact. energy: 0.934 local terms energy: -414.206029 where: bonds (distance) C4'-P energy: -84.957 bonds (distance) P-C4' energy: -75.083 flat angles C4'-P-C4' energy: -89.941 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -107.562 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1331.674655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.674655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.371725 (E_RNA) where: Base-Base interactions energy: -939.636 where: short stacking energy: -389.285 Base-Backbone interact. energy: -1.526 local terms energy: -399.209117 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -108.609 Dist. restrs. and SS energy: 8.697 (S_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: -1184.468503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.468503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.798975 (E_RNA) where: Base-Base interactions energy: -823.227 where: short stacking energy: -332.814 Base-Backbone interact. energy: 4.370 local terms energy: -378.942849 where: bonds (distance) C4'-P energy: -78.583 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -87.622 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -104.301 Dist. restrs. and SS energy: 13.330 (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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1244.825129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.825129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.312725 (E_RNA) where: Base-Base interactions energy: -895.179 where: short stacking energy: -361.264 Base-Backbone interact. energy: -0.617 local terms energy: -357.516320 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -97.796 Dist. restrs. and SS energy: 8.488 (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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1109.349528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.349528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.496551 (E_RNA) where: Base-Base interactions energy: -785.005 where: short stacking energy: -310.931 Base-Backbone interact. energy: 1.924 local terms energy: -337.415498 where: bonds (distance) C4'-P energy: -67.841 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -83.024 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1078.379878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.379878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.809046 (E_RNA) where: Base-Base interactions energy: -766.370 where: short stacking energy: -310.960 Base-Backbone interact. energy: 0.351 local terms energy: -327.789914 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -78.950 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -78.699 Dist. restrs. and SS energy: 15.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1634.745179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.745179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.663407 (E_RNA) where: Base-Base interactions energy: -1145.525 where: short stacking energy: -483.298 Base-Backbone interact. energy: -0.033 local terms energy: -490.104596 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -82.553 flat angles C4'-P-C4' energy: -93.273 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -147.045 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1594.870165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.870165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.936533 (E_RNA) where: Base-Base interactions energy: -1125.265 where: short stacking energy: -459.356 Base-Backbone interact. energy: 4.608 local terms energy: -475.279576 where: bonds (distance) C4'-P energy: -91.504 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -101.030 flat angles P-C4'-P energy: -66.461 tors. eta vs tors. theta energy: -138.391 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1568.778958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.778958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.583425 (E_RNA) where: Base-Base interactions energy: -1105.801 where: short stacking energy: -468.237 Base-Backbone interact. energy: 1.149 local terms energy: -464.931568 where: bonds (distance) C4'-P energy: -80.277 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -100.358 flat angles P-C4'-P energy: -67.372 tors. eta vs tors. theta energy: -140.867 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: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1457.625714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.625714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.677776 (E_RNA) where: Base-Base interactions energy: -1048.437 where: short stacking energy: -429.637 Base-Backbone interact. energy: 0.244 local terms energy: -411.484867 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -89.154 flat angles C4'-P-C4' energy: -85.630 flat angles P-C4'-P energy: -57.854 tors. eta vs tors. theta energy: -116.272 Dist. restrs. and SS energy: 2.052 (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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1376.155309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.155309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.594841 (E_RNA) where: Base-Base interactions energy: -974.304 where: short stacking energy: -394.620 Base-Backbone interact. energy: -0.743 local terms energy: -404.547762 where: bonds (distance) C4'-P energy: -77.797 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -66.215 tors. eta vs tors. theta energy: -111.116 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1334.694288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.694288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.332693 (E_RNA) where: Base-Base interactions energy: -946.610 where: short stacking energy: -397.011 Base-Backbone interact. energy: -5.402 local terms energy: -389.320981 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -76.569 flat angles C4'-P-C4' energy: -85.853 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -111.002 Dist. restrs. and SS energy: 6.638 (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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1295.047722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.047722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.976287 (E_RNA) where: Base-Base interactions energy: -912.580 where: short stacking energy: -363.584 Base-Backbone interact. energy: 0.921 local terms energy: -391.317224 where: bonds (distance) C4'-P energy: -79.689 bonds (distance) P-C4' energy: -80.974 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -101.552 Dist. restrs. and SS energy: 7.929 (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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1187.813008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.813008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.181699 (E_RNA) where: Base-Base interactions energy: -847.586 where: short stacking energy: -344.008 Base-Backbone interact. energy: -2.575 local terms energy: -349.020509 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1136.228496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.228496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.697741 (E_RNA) where: Base-Base interactions energy: -810.568 where: short stacking energy: -330.779 Base-Backbone interact. energy: -1.350 local terms energy: -350.779326 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -72.506 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: 26.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1118.827534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.827534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.944819 (E_RNA) where: Base-Base interactions energy: -816.875 where: short stacking energy: -308.354 Base-Backbone interact. energy: 7.286 local terms energy: -321.355626 where: bonds (distance) C4'-P energy: -82.329 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -69.758 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1651.658002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.658002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.502096 (E_RNA) where: Base-Base interactions energy: -1145.718 where: short stacking energy: -485.934 Base-Backbone interact. energy: 3.913 local terms energy: -510.697001 where: bonds (distance) C4'-P energy: -93.087 bonds (distance) P-C4' energy: -89.015 flat angles C4'-P-C4' energy: -104.590 flat angles P-C4'-P energy: -72.633 tors. eta vs tors. theta energy: -151.372 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1574.323012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.691170 (E_RNA) where: Base-Base interactions energy: -1125.032 where: short stacking energy: -470.031 Base-Backbone interact. energy: -3.656 local terms energy: -447.004067 where: bonds (distance) C4'-P energy: -80.838 bonds (distance) P-C4' energy: -78.308 flat angles C4'-P-C4' energy: -89.485 flat angles P-C4'-P energy: -64.979 tors. eta vs tors. theta energy: -133.394 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1570.075723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.075723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.377543 (E_RNA) where: Base-Base interactions energy: -1099.237 where: short stacking energy: -467.804 Base-Backbone interact. energy: -0.439 local terms energy: -471.701779 where: bonds (distance) C4'-P energy: -83.780 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -97.554 flat angles P-C4'-P energy: -67.607 tors. eta vs tors. theta energy: -144.698 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1470.408413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.408413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.197467 (E_RNA) where: Base-Base interactions energy: -1039.739 where: short stacking energy: -432.800 Base-Backbone interact. energy: 3.414 local terms energy: -438.872026 where: bonds (distance) C4'-P energy: -72.656 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -96.962 flat angles P-C4'-P energy: -67.353 tors. eta vs tors. theta energy: -122.316 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1409.842333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.842333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.598214 (E_RNA) where: Base-Base interactions energy: -998.385 where: short stacking energy: -408.456 Base-Backbone interact. energy: 0.440 local terms energy: -420.653471 where: bonds (distance) C4'-P energy: -79.735 bonds (distance) P-C4' energy: -78.070 flat angles C4'-P-C4' energy: -91.590 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -118.261 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1342.480475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.480475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.162887 (E_RNA) where: Base-Base interactions energy: -956.522 where: short stacking energy: -372.004 Base-Backbone interact. energy: 5.771 local terms energy: -397.411628 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -90.655 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -60.887 tors. eta vs tors. theta energy: -104.804 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1315.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.423861 (E_RNA) where: Base-Base interactions energy: -940.831 where: short stacking energy: -366.684 Base-Backbone interact. energy: 0.542 local terms energy: -381.135508 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -97.991 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1162.810782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.810782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.608111 (E_RNA) where: Base-Base interactions energy: -819.902 where: short stacking energy: -337.043 Base-Backbone interact. energy: 9.088 local terms energy: -374.794571 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -74.515 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -98.074 Dist. restrs. and SS energy: 22.797 (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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1092.793033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.793033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.533281 (E_RNA) where: Base-Base interactions energy: -778.774 where: short stacking energy: -315.393 Base-Backbone interact. energy: -0.282 local terms energy: -332.477735 where: bonds (distance) C4'-P energy: -70.409 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -83.118 Dist. restrs. and SS energy: 18.740 (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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1128.332763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.332763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.233956 (E_RNA) where: Base-Base interactions energy: -829.160 where: short stacking energy: -332.364 Base-Backbone interact. energy: -0.700 local terms energy: -311.374537 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -88.105 Dist. restrs. and SS energy: 12.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1587.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.227934 (E_RNA) where: Base-Base interactions energy: -1128.735 where: short stacking energy: -465.371 Base-Backbone interact. energy: 6.388 local terms energy: -465.880951 where: bonds (distance) C4'-P energy: -84.341 bonds (distance) P-C4' energy: -78.978 flat angles C4'-P-C4' energy: -95.373 flat angles P-C4'-P energy: -71.164 tors. eta vs tors. theta energy: -136.024 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1609.457310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.457310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.305155 (E_RNA) where: Base-Base interactions energy: -1144.125 where: short stacking energy: -479.210 Base-Backbone interact. energy: -1.716 local terms energy: -465.464080 where: bonds (distance) C4'-P energy: -67.271 bonds (distance) P-C4' energy: -88.525 flat angles C4'-P-C4' energy: -92.160 flat angles P-C4'-P energy: -70.740 tors. eta vs tors. theta energy: -146.768 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1576.196031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.196031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.233938 (E_RNA) where: Base-Base interactions energy: -1112.478 where: short stacking energy: -468.089 Base-Backbone interact. energy: 1.509 local terms energy: -466.265205 where: bonds (distance) C4'-P energy: -77.742 bonds (distance) P-C4' energy: -80.841 flat angles C4'-P-C4' energy: -97.787 flat angles P-C4'-P energy: -68.743 tors. eta vs tors. theta energy: -141.153 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1471.861165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.861165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.311512 (E_RNA) where: Base-Base interactions energy: -1043.642 where: short stacking energy: -402.960 Base-Backbone interact. energy: -2.558 local terms energy: -427.112060 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -87.934 flat angles C4'-P-C4' energy: -97.051 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -113.410 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1386.303767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.303767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.944185 (E_RNA) where: Base-Base interactions energy: -988.902 where: short stacking energy: -390.481 Base-Backbone interact. energy: 2.617 local terms energy: -406.659911 where: bonds (distance) C4'-P energy: -78.040 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -85.301 flat angles P-C4'-P energy: -69.333 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: 6.640 (S_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: 162 Temperature: 1.150000 Total energy: -1318.723292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.723292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.281525 (E_RNA) where: Base-Base interactions energy: -946.295 where: short stacking energy: -376.364 Base-Backbone interact. energy: 2.417 local terms energy: -384.402891 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -72.951 flat angles C4'-P-C4' energy: -90.334 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -102.430 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1263.339512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.339512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.849580 (E_RNA) where: Base-Base interactions energy: -907.863 where: short stacking energy: -375.771 Base-Backbone interact. energy: -1.556 local terms energy: -365.430460 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -79.689 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -107.567 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1186.940651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.940651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.385738 (E_RNA) where: Base-Base interactions energy: -832.665 where: short stacking energy: -331.245 Base-Backbone interact. energy: -0.737 local terms energy: -366.984066 where: bonds (distance) C4'-P energy: -70.360 bonds (distance) P-C4' energy: -74.315 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -83.009 Dist. restrs. and SS energy: 13.445 (S_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: 162 Temperature: 1.300000 Total energy: -1231.617250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.617250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.571213 (E_RNA) where: Base-Base interactions energy: -888.945 where: short stacking energy: -383.059 Base-Backbone interact. energy: 1.987 local terms energy: -360.612848 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -82.484 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -102.597 Dist. restrs. and SS energy: 15.954 (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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1090.739093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.739093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.632555 (E_RNA) where: Base-Base interactions energy: -781.456 where: short stacking energy: -311.004 Base-Backbone interact. energy: 0.725 local terms energy: -333.901792 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -52.958 tors. eta vs tors. theta energy: -75.926 Dist. restrs. and SS energy: 23.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1621.143124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.143124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.447905 (E_RNA) where: Base-Base interactions energy: -1152.414 where: short stacking energy: -478.860 Base-Backbone interact. energy: -0.209 local terms energy: -469.825159 where: bonds (distance) C4'-P energy: -88.172 bonds (distance) P-C4' energy: -79.590 flat angles C4'-P-C4' energy: -96.226 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -139.072 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1625.663038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.663038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.138968 (E_RNA) where: Base-Base interactions energy: -1141.176 where: short stacking energy: -463.866 Base-Backbone interact. energy: -0.723 local terms energy: -485.239752 where: bonds (distance) C4'-P energy: -89.378 bonds (distance) P-C4' energy: -89.343 flat angles C4'-P-C4' energy: -101.619 flat angles P-C4'-P energy: -63.761 tors. eta vs tors. theta energy: -141.138 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1566.622349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.622349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.004838 (E_RNA) where: Base-Base interactions energy: -1106.437 where: short stacking energy: -465.667 Base-Backbone interact. energy: -2.015 local terms energy: -459.552528 where: bonds (distance) C4'-P energy: -70.047 bonds (distance) P-C4' energy: -85.182 flat angles C4'-P-C4' energy: -99.302 flat angles P-C4'-P energy: -61.711 tors. eta vs tors. theta energy: -143.310 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1487.029929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.029929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.196928 (E_RNA) where: Base-Base interactions energy: -1052.151 where: short stacking energy: -445.337 Base-Backbone interact. energy: 0.154 local terms energy: -438.199202 where: bonds (distance) C4'-P energy: -90.425 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -93.604 flat angles P-C4'-P energy: -61.710 tors. eta vs tors. theta energy: -121.262 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1416.093676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.093676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.772075 (E_RNA) where: Base-Base interactions energy: -1013.757 where: short stacking energy: -401.541 Base-Backbone interact. energy: 2.637 local terms energy: -413.652315 where: bonds (distance) C4'-P energy: -75.373 bonds (distance) P-C4' energy: -81.233 flat angles C4'-P-C4' energy: -86.749 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -112.987 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1326.145625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.145625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.198080 (E_RNA) where: Base-Base interactions energy: -949.451 where: short stacking energy: -397.358 Base-Backbone interact. energy: 0.247 local terms energy: -383.994316 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -72.722 flat angles C4'-P-C4' energy: -85.942 flat angles P-C4'-P energy: -55.662 tors. eta vs tors. theta energy: -105.398 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1276.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.349744 (E_RNA) where: Base-Base interactions energy: -912.061 where: short stacking energy: -367.130 Base-Backbone interact. energy: 5.580 local terms energy: -381.868769 where: bonds (distance) C4'-P energy: -64.205 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -82.433 flat angles P-C4'-P energy: -61.551 tors. eta vs tors. theta energy: -95.223 Dist. restrs. and SS energy: 11.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1205.185402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.185402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.990373 (E_RNA) where: Base-Base interactions energy: -865.613 where: short stacking energy: -322.827 Base-Backbone interact. energy: -0.360 local terms energy: -344.017603 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -91.610 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1136.258287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.258287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.177110 (E_RNA) where: Base-Base interactions energy: -832.196 where: short stacking energy: -313.736 Base-Backbone interact. energy: 3.787 local terms energy: -323.767690 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -66.420 flat angles C4'-P-C4' energy: -71.954 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: 15.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1063.878495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.878495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.067298 (E_RNA) where: Base-Base interactions energy: -741.149 where: short stacking energy: -298.848 Base-Backbone interact. energy: 2.688 local terms energy: -347.605915 where: bonds (distance) C4'-P energy: -77.336 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -72.422 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -79.866 Dist. restrs. and SS energy: 22.189 (S_DIST_RNA) chem. 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: -1642.058069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.058069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.871566 (E_RNA) where: Base-Base interactions energy: -1162.728 where: short stacking energy: -488.229 Base-Backbone interact. energy: -0.087 local terms energy: -480.056594 where: bonds (distance) C4'-P energy: -85.484 bonds (distance) P-C4' energy: -84.393 flat angles C4'-P-C4' energy: -99.179 flat angles P-C4'-P energy: -68.509 tors. eta vs tors. theta energy: -142.492 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1610.050417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.050417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.941571 (E_RNA) where: Base-Base interactions energy: -1125.410 where: short stacking energy: -468.099 Base-Backbone interact. energy: -1.881 local terms energy: -483.650556 where: bonds (distance) C4'-P energy: -92.691 bonds (distance) P-C4' energy: -79.205 flat angles C4'-P-C4' energy: -99.072 flat angles P-C4'-P energy: -71.050 tors. eta vs tors. theta energy: -141.632 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1564.384525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.384525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.895006 (E_RNA) where: Base-Base interactions energy: -1100.347 where: short stacking energy: -470.491 Base-Backbone interact. energy: -1.263 local terms energy: -464.284989 where: bonds (distance) C4'-P energy: -74.244 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -95.948 flat angles P-C4'-P energy: -71.306 tors. eta vs tors. theta energy: -141.852 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1514.824390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.824390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.833221 (E_RNA) where: Base-Base interactions energy: -1094.197 where: short stacking energy: -434.383 Base-Backbone interact. energy: 3.345 local terms energy: -425.981011 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -75.561 flat angles C4'-P-C4' energy: -93.603 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -126.585 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1389.424650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.424650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.026535 (E_RNA) where: Base-Base interactions energy: -985.860 where: short stacking energy: -408.872 Base-Backbone interact. energy: 0.837 local terms energy: -414.003715 where: bonds (distance) C4'-P energy: -74.374 bonds (distance) P-C4' energy: -84.337 flat angles C4'-P-C4' energy: -83.931 flat angles P-C4'-P energy: -60.790 tors. eta vs tors. theta energy: -110.572 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1328.294915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.294915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.277155 (E_RNA) where: Base-Base interactions energy: -946.476 where: short stacking energy: -378.349 Base-Backbone interact. energy: 2.818 local terms energy: -394.619549 where: bonds (distance) C4'-P energy: -72.926 bonds (distance) P-C4' energy: -74.291 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -113.056 Dist. restrs. and SS energy: 9.982 (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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1286.132427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.132427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.827583 (E_RNA) where: Base-Base interactions energy: -910.646 where: short stacking energy: -378.033 Base-Backbone interact. energy: 3.239 local terms energy: -387.419886 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -55.401 tors. eta vs tors. theta energy: -106.988 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1215.455467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.455467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.521686 (E_RNA) where: Base-Base interactions energy: -881.102 where: short stacking energy: -357.573 Base-Backbone interact. energy: -0.491 local terms energy: -348.928759 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: 15.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1133.181825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.181825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.109448 (E_RNA) where: Base-Base interactions energy: -807.491 where: short stacking energy: -331.918 Base-Backbone interact. energy: -1.616 local terms energy: -349.002360 where: bonds (distance) C4'-P energy: -62.796 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -98.806 Dist. restrs. and SS energy: 24.928 (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: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1097.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.439729 (E_RNA) where: Base-Base interactions energy: -777.746 where: short stacking energy: -300.480 Base-Backbone interact. energy: 0.348 local terms energy: -336.041029 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -86.709 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: 16.402 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1669.833908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.833908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.846049 (E_RNA) where: Base-Base interactions energy: -1184.745 where: short stacking energy: -485.819 Base-Backbone interact. energy: -0.571 local terms energy: -485.530229 where: bonds (distance) C4'-P energy: -87.772 bonds (distance) P-C4' energy: -83.652 flat angles C4'-P-C4' energy: -97.334 flat angles P-C4'-P energy: -75.688 tors. eta vs tors. theta energy: -141.084 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1594.748095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.748095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.377661 (E_RNA) where: Base-Base interactions energy: -1133.417 where: short stacking energy: -456.081 Base-Backbone interact. energy: 3.903 local terms energy: -465.863318 where: bonds (distance) C4'-P energy: -91.250 bonds (distance) P-C4' energy: -74.818 flat angles C4'-P-C4' energy: -99.559 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -133.362 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1529.455739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.184352 (E_RNA) where: Base-Base interactions energy: -1093.126 where: short stacking energy: -442.553 Base-Backbone interact. energy: -1.113 local terms energy: -435.945313 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -85.128 flat angles C4'-P-C4' energy: -92.452 flat angles P-C4'-P energy: -66.720 tors. eta vs tors. theta energy: -123.251 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1502.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.651494 (E_RNA) where: Base-Base interactions energy: -1050.676 where: short stacking energy: -426.912 Base-Backbone interact. energy: 6.158 local terms energy: -462.133576 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -82.931 flat angles C4'-P-C4' energy: -105.394 flat angles P-C4'-P energy: -71.453 tors. eta vs tors. theta energy: -123.886 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1431.298146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.298146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.159273 (E_RNA) where: Base-Base interactions energy: -1016.712 where: short stacking energy: -410.708 Base-Backbone interact. energy: 3.399 local terms energy: -423.846287 where: bonds (distance) C4'-P energy: -74.612 bonds (distance) P-C4' energy: -80.333 flat angles C4'-P-C4' energy: -94.468 flat angles P-C4'-P energy: -60.615 tors. eta vs tors. theta energy: -113.818 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1328.204035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.204035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.981987 (E_RNA) where: Base-Base interactions energy: -955.985 where: short stacking energy: -389.113 Base-Backbone interact. energy: -3.033 local terms energy: -377.964110 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -86.899 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -111.617 Dist. restrs. and SS energy: 8.778 (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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1291.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.797091 (E_RNA) where: Base-Base interactions energy: -935.648 where: short stacking energy: -379.038 Base-Backbone interact. energy: 1.795 local terms energy: -368.943693 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -100.823 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1245.425648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.425648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.820743 (E_RNA) where: Base-Base interactions energy: -894.485 where: short stacking energy: -366.262 Base-Backbone interact. energy: -1.307 local terms energy: -365.029425 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -77.299 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -96.409 Dist. restrs. and SS energy: 15.395 (S_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: 165 Temperature: 1.300000 Total energy: -1088.011564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.011564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.138738 (E_RNA) where: Base-Base interactions energy: -771.879 where: short stacking energy: -326.424 Base-Backbone interact. energy: 4.914 local terms energy: -341.173171 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -73.984 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -82.540 Dist. restrs. and SS energy: 20.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1122.873037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.873037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.782412 (E_RNA) where: Base-Base interactions energy: -832.552 where: short stacking energy: -335.005 Base-Backbone interact. energy: -0.683 local terms energy: -300.547452 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -93.076 Dist. restrs. and SS energy: 10.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1628.981392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.981392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.810305 (E_RNA) where: Base-Base interactions energy: -1158.823 where: short stacking energy: -475.990 Base-Backbone interact. energy: -1.217 local terms energy: -469.769949 where: bonds (distance) C4'-P energy: -83.444 bonds (distance) P-C4' energy: -83.281 flat angles C4'-P-C4' energy: -97.623 flat angles P-C4'-P energy: -70.181 tors. eta vs tors. theta energy: -135.241 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1619.909741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.909741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.990700 (E_RNA) where: Base-Base interactions energy: -1173.149 where: short stacking energy: -476.276 Base-Backbone interact. energy: -1.770 local terms energy: -446.071181 where: bonds (distance) C4'-P energy: -83.643 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -87.213 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -140.280 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1573.404676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.404676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.109152 (E_RNA) where: Base-Base interactions energy: -1120.038 where: short stacking energy: -459.475 Base-Backbone interact. energy: -0.227 local terms energy: -454.844092 where: bonds (distance) C4'-P energy: -82.849 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -89.622 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -140.273 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1478.420906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.420906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.588806 (E_RNA) where: Base-Base interactions energy: -1047.825 where: short stacking energy: -437.876 Base-Backbone interact. energy: -1.987 local terms energy: -431.776743 where: bonds (distance) C4'-P energy: -85.670 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -89.355 flat angles P-C4'-P energy: -64.964 tors. eta vs tors. theta energy: -124.925 Dist. restrs. and SS energy: 3.168 (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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1422.094648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.094648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.120618 (E_RNA) where: Base-Base interactions energy: -1026.390 where: short stacking energy: -408.120 Base-Backbone interact. energy: -1.584 local terms energy: -399.146538 where: bonds (distance) C4'-P energy: -79.764 bonds (distance) P-C4' energy: -76.802 flat angles C4'-P-C4' energy: -85.259 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -99.209 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1322.818821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.818821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.924383 (E_RNA) where: Base-Base interactions energy: -939.321 where: short stacking energy: -367.458 Base-Backbone interact. energy: -0.581 local terms energy: -390.021917 where: bonds (distance) C4'-P energy: -74.974 bonds (distance) P-C4' energy: -78.647 flat angles C4'-P-C4' energy: -80.133 flat angles P-C4'-P energy: -53.427 tors. eta vs tors. theta energy: -102.841 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1236.986608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.986608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.014690 (E_RNA) where: Base-Base interactions energy: -875.355 where: short stacking energy: -361.220 Base-Backbone interact. energy: 1.402 local terms energy: -372.061493 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -72.696 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -91.899 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1234.489910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.489910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.374561 (E_RNA) where: Base-Base interactions energy: -874.081 where: short stacking energy: -359.708 Base-Backbone interact. energy: 0.125 local terms energy: -375.418579 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -77.738 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -105.256 Dist. restrs. and SS energy: 14.885 (S_DIST_RNA) chem. 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: -1200.036887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.036887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.704365 (E_RNA) where: Base-Base interactions energy: -851.074 where: short stacking energy: -340.116 Base-Backbone interact. energy: 1.312 local terms energy: -364.942474 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -78.951 flat angles C4'-P-C4' energy: -81.334 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -94.308 Dist. restrs. and SS energy: 14.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1079.156042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.156042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.525221 (E_RNA) where: Base-Base interactions energy: -781.456 where: short stacking energy: -322.976 Base-Backbone interact. energy: -2.360 local terms energy: -322.709403 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 27.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1632.966442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.966442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.385961 (E_RNA) where: Base-Base interactions energy: -1152.037 where: short stacking energy: -476.040 Base-Backbone interact. energy: -0.688 local terms energy: -481.660575 where: bonds (distance) C4'-P energy: -88.733 bonds (distance) P-C4' energy: -90.227 flat angles C4'-P-C4' energy: -99.933 flat angles P-C4'-P energy: -65.407 tors. eta vs tors. theta energy: -137.361 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1614.376562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.376562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.372443 (E_RNA) where: Base-Base interactions energy: -1155.971 where: short stacking energy: -478.104 Base-Backbone interact. energy: -1.145 local terms energy: -458.256665 where: bonds (distance) C4'-P energy: -76.915 bonds (distance) P-C4' energy: -80.556 flat angles C4'-P-C4' energy: -97.784 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -145.095 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1554.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.747397 (E_RNA) where: Base-Base interactions energy: -1103.326 where: short stacking energy: -468.861 Base-Backbone interact. energy: -1.540 local terms energy: -450.881636 where: bonds (distance) C4'-P energy: -81.532 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -90.451 flat angles P-C4'-P energy: -64.437 tors. eta vs tors. theta energy: -142.666 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1484.359090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.359090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.305313 (E_RNA) where: Base-Base interactions energy: -1057.269 where: short stacking energy: -415.637 Base-Backbone interact. energy: -1.082 local terms energy: -427.954270 where: bonds (distance) C4'-P energy: -84.732 bonds (distance) P-C4' energy: -86.320 flat angles C4'-P-C4' energy: -88.062 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -112.471 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1403.008664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.008664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.660569 (E_RNA) where: Base-Base interactions energy: -1000.208 where: short stacking energy: -408.418 Base-Backbone interact. energy: 0.116 local terms energy: -412.568356 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -84.160 flat angles C4'-P-C4' energy: -89.666 flat angles P-C4'-P energy: -67.372 tors. eta vs tors. theta energy: -113.496 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1356.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.683660 (E_RNA) where: Base-Base interactions energy: -962.888 where: short stacking energy: -406.532 Base-Backbone interact. energy: -2.615 local terms energy: -401.180317 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -91.281 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -109.895 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1269.245876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.245876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.339944 (E_RNA) where: Base-Base interactions energy: -904.653 where: short stacking energy: -372.453 Base-Backbone interact. energy: -1.540 local terms energy: -370.146678 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -79.500 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -104.545 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1240.070938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.070938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.839604 (E_RNA) where: Base-Base interactions energy: -865.112 where: short stacking energy: -365.101 Base-Backbone interact. energy: -1.731 local terms energy: -384.995979 where: bonds (distance) C4'-P energy: -80.398 bonds (distance) P-C4' energy: -80.491 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -110.303 Dist. restrs. and SS energy: 11.769 (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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1223.901889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.901889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.820353 (E_RNA) where: Base-Base interactions energy: -882.198 where: short stacking energy: -342.583 Base-Backbone interact. energy: -1.245 local terms energy: -357.377730 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -78.615 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -80.998 Dist. restrs. and SS energy: 16.918 (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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1153.162838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.162838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.156854 (E_RNA) where: Base-Base interactions energy: -821.271 where: short stacking energy: -340.498 Base-Backbone interact. energy: 5.695 local terms energy: -354.581134 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -75.657 flat angles C4'-P-C4' energy: -86.901 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 16.994 (S_DIST_RNA) chem. 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: -1651.473929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.473929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.995209 (E_RNA) where: Base-Base interactions energy: -1172.103 where: short stacking energy: -487.743 Base-Backbone interact. energy: -0.368 local terms energy: -480.524301 where: bonds (distance) C4'-P energy: -73.418 bonds (distance) P-C4' energy: -87.012 flat angles C4'-P-C4' energy: -105.082 flat angles P-C4'-P energy: -67.923 tors. eta vs tors. theta energy: -147.089 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1609.581635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.581635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.499421 (E_RNA) where: Base-Base interactions energy: -1137.671 where: short stacking energy: -440.398 Base-Backbone interact. energy: -0.860 local terms energy: -471.968208 where: bonds (distance) C4'-P energy: -78.059 bonds (distance) P-C4' energy: -92.173 flat angles C4'-P-C4' energy: -101.224 flat angles P-C4'-P energy: -69.497 tors. eta vs tors. theta energy: -131.015 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1581.006580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.006580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.186219 (E_RNA) where: Base-Base interactions energy: -1115.781 where: short stacking energy: -469.598 Base-Backbone interact. energy: -2.581 local terms energy: -463.824841 where: bonds (distance) C4'-P energy: -85.853 bonds (distance) P-C4' energy: -84.489 flat angles C4'-P-C4' energy: -92.734 flat angles P-C4'-P energy: -68.800 tors. eta vs tors. theta energy: -131.949 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1507.281108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.281108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.877619 (E_RNA) where: Base-Base interactions energy: -1086.133 where: short stacking energy: -444.719 Base-Backbone interact. energy: 1.485 local terms energy: -424.229227 where: bonds (distance) C4'-P energy: -77.511 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -97.064 flat angles P-C4'-P energy: -57.968 tors. eta vs tors. theta energy: -122.449 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1398.789230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.789230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.653001 (E_RNA) where: Base-Base interactions energy: -1008.039 where: short stacking energy: -411.673 Base-Backbone interact. energy: 0.600 local terms energy: -400.213767 where: bonds (distance) C4'-P energy: -71.192 bonds (distance) P-C4' energy: -73.049 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -109.460 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1378.215799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.215799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.738205 (E_RNA) where: Base-Base interactions energy: -985.906 where: short stacking energy: -407.354 Base-Backbone interact. energy: -1.727 local terms energy: -398.105063 where: bonds (distance) C4'-P energy: -73.734 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -89.747 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -119.450 Dist. restrs. and SS energy: 7.522 (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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1264.381156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.381156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.498454 (E_RNA) where: Base-Base interactions energy: -903.664 where: short stacking energy: -376.767 Base-Backbone interact. energy: 3.529 local terms energy: -383.362939 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -80.959 flat angles C4'-P-C4' energy: -83.564 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -106.370 Dist. restrs. and SS energy: 19.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1240.912330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.912330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.810807 (E_RNA) where: Base-Base interactions energy: -878.045 where: short stacking energy: -364.300 Base-Backbone interact. energy: -1.984 local terms energy: -377.782084 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -87.635 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -110.160 Dist. restrs. and SS energy: 16.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1152.291650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.291650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.050571 (E_RNA) where: Base-Base interactions energy: -812.283 where: short stacking energy: -324.369 Base-Backbone interact. energy: -2.058 local terms energy: -356.710336 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -73.456 flat angles C4'-P-C4' energy: -83.662 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -92.233 Dist. restrs. and SS energy: 18.759 (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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1085.085705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.085705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.195941 (E_RNA) where: Base-Base interactions energy: -788.907 where: short stacking energy: -314.057 Base-Backbone interact. energy: -2.119 local terms energy: -324.169392 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: 30.110 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1624.864605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.864605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.334163 (E_RNA) where: Base-Base interactions energy: -1156.241 where: short stacking energy: -470.826 Base-Backbone interact. energy: -1.064 local terms energy: -469.029063 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -83.812 flat angles C4'-P-C4' energy: -97.744 flat angles P-C4'-P energy: -71.591 tors. eta vs tors. theta energy: -143.023 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1580.436795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.436795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.148677 (E_RNA) where: Base-Base interactions energy: -1126.109 where: short stacking energy: -458.102 Base-Backbone interact. energy: -1.705 local terms energy: -454.334441 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -99.982 flat angles P-C4'-P energy: -71.760 tors. eta vs tors. theta energy: -127.534 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: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1569.400335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.400335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.065905 (E_RNA) where: Base-Base interactions energy: -1107.025 where: short stacking energy: -457.614 Base-Backbone interact. energy: -2.471 local terms energy: -461.569938 where: bonds (distance) C4'-P energy: -74.514 bonds (distance) P-C4' energy: -86.094 flat angles C4'-P-C4' energy: -101.168 flat angles P-C4'-P energy: -63.535 tors. eta vs tors. theta energy: -136.259 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1486.044998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.044998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.892213 (E_RNA) where: Base-Base interactions energy: -1045.250 where: short stacking energy: -433.475 Base-Backbone interact. energy: 1.234 local terms energy: -443.876356 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -81.631 flat angles C4'-P-C4' energy: -96.063 flat angles P-C4'-P energy: -67.783 tors. eta vs tors. theta energy: -123.353 Dist. restrs. and SS energy: 1.847 (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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1392.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.261027 (E_RNA) where: Base-Base interactions energy: -992.267 where: short stacking energy: -406.427 Base-Backbone interact. energy: 0.809 local terms energy: -410.803271 where: bonds (distance) C4'-P energy: -84.623 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -91.470 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -101.765 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1331.400138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.400138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.633767 (E_RNA) where: Base-Base interactions energy: -939.211 where: short stacking energy: -385.631 Base-Backbone interact. energy: -0.732 local terms energy: -398.690669 where: bonds (distance) C4'-P energy: -80.626 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -112.346 Dist. restrs. and SS energy: 7.234 (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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1237.219673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.219673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.603332 (E_RNA) where: Base-Base interactions energy: -896.659 where: short stacking energy: -368.779 Base-Backbone interact. energy: 6.193 local terms energy: -361.137681 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -78.486 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -96.757 Dist. restrs. and SS energy: 14.384 (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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1224.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.764063 (E_RNA) where: Base-Base interactions energy: -867.412 where: short stacking energy: -362.131 Base-Backbone interact. energy: -2.422 local terms energy: -363.930363 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -99.118 Dist. restrs. and SS energy: 9.514 (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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1152.291553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.291553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.066795 (E_RNA) where: Base-Base interactions energy: -817.354 where: short stacking energy: -326.557 Base-Backbone interact. energy: 8.826 local terms energy: -363.538285 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -75.208 flat angles C4'-P-C4' energy: -76.190 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: 19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1069.964170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.964170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.758182 (E_RNA) where: Base-Base interactions energy: -776.287 where: short stacking energy: -293.780 Base-Backbone interact. energy: 1.144 local terms energy: -304.615278 where: bonds (distance) C4'-P energy: -69.848 bonds (distance) P-C4' energy: -72.246 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1640.807196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.807196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.770134 (E_RNA) where: Base-Base interactions energy: -1180.545 where: short stacking energy: -470.372 Base-Backbone interact. energy: -1.514 local terms energy: -459.710903 where: bonds (distance) C4'-P energy: -79.060 bonds (distance) P-C4' energy: -81.731 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -61.217 tors. eta vs tors. theta energy: -139.704 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1595.021535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.021535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.915847 (E_RNA) where: Base-Base interactions energy: -1139.873 where: short stacking energy: -481.061 Base-Backbone interact. energy: 4.589 local terms energy: -460.631504 where: bonds (distance) C4'-P energy: -74.951 bonds (distance) P-C4' energy: -90.985 flat angles C4'-P-C4' energy: -92.468 flat angles P-C4'-P energy: -67.167 tors. eta vs tors. theta energy: -135.060 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1571.132912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.132912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.801495 (E_RNA) where: Base-Base interactions energy: -1105.647 where: short stacking energy: -459.416 Base-Backbone interact. energy: -0.679 local terms energy: -466.475709 where: bonds (distance) C4'-P energy: -84.502 bonds (distance) P-C4' energy: -76.578 flat angles C4'-P-C4' energy: -97.514 flat angles P-C4'-P energy: -70.527 tors. eta vs tors. theta energy: -137.354 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1505.872463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.872463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.498210 (E_RNA) where: Base-Base interactions energy: -1065.422 where: short stacking energy: -438.095 Base-Backbone interact. energy: -0.586 local terms energy: -441.490510 where: bonds (distance) C4'-P energy: -75.945 bonds (distance) P-C4' energy: -82.803 flat angles C4'-P-C4' energy: -93.023 flat angles P-C4'-P energy: -61.237 tors. eta vs tors. theta energy: -128.483 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1420.918795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.918795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.404508 (E_RNA) where: Base-Base interactions energy: -1023.671 where: short stacking energy: -420.405 Base-Backbone interact. energy: -2.236 local terms energy: -403.497445 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -90.231 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -112.549 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1310.431082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.431082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.022701 (E_RNA) where: Base-Base interactions energy: -931.739 where: short stacking energy: -383.180 Base-Backbone interact. energy: -1.189 local terms energy: -384.094801 where: bonds (distance) C4'-P energy: -76.994 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -81.053 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -106.887 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1251.786004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.786004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.886683 (E_RNA) where: Base-Base interactions energy: -895.671 where: short stacking energy: -350.229 Base-Backbone interact. energy: 2.547 local terms energy: -368.762874 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -75.581 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -93.911 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1193.797877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.797877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.405140 (E_RNA) where: Base-Base interactions energy: -845.836 where: short stacking energy: -340.406 Base-Backbone interact. energy: 3.026 local terms energy: -366.595689 where: bonds (distance) C4'-P energy: -74.675 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -88.196 Dist. restrs. and SS energy: 15.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1155.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.118974 (E_RNA) where: Base-Base interactions energy: -832.655 where: short stacking energy: -331.970 Base-Backbone interact. energy: 4.212 local terms energy: -341.675585 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -67.156 flat angles C4'-P-C4' energy: -78.542 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: 14.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1073.221707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.221707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.553049 (E_RNA) where: Base-Base interactions energy: -760.058 where: short stacking energy: -316.250 Base-Backbone interact. energy: -0.292 local terms energy: -338.202972 where: bonds (distance) C4'-P energy: -74.456 bonds (distance) P-C4' energy: -71.106 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: 25.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1631.824529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.824529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.821210 (E_RNA) where: Base-Base interactions energy: -1181.217 where: short stacking energy: -464.688 Base-Backbone interact. energy: -1.213 local terms energy: -450.391869 where: bonds (distance) C4'-P energy: -76.542 bonds (distance) P-C4' energy: -87.007 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -61.772 tors. eta vs tors. theta energy: -134.202 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1587.326812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.326812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.353878 (E_RNA) where: Base-Base interactions energy: -1141.209 where: short stacking energy: -484.950 Base-Backbone interact. energy: 3.399 local terms energy: -450.543753 where: bonds (distance) C4'-P energy: -71.642 bonds (distance) P-C4' energy: -83.755 flat angles C4'-P-C4' energy: -93.499 flat angles P-C4'-P energy: -65.326 tors. eta vs tors. theta energy: -136.322 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1572.689626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.689626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.259608 (E_RNA) where: Base-Base interactions energy: -1122.605 where: short stacking energy: -467.780 Base-Backbone interact. energy: 4.619 local terms energy: -455.273938 where: bonds (distance) C4'-P energy: -86.031 bonds (distance) P-C4' energy: -83.107 flat angles C4'-P-C4' energy: -90.288 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -139.349 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1522.727836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.727836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.782300 (E_RNA) where: Base-Base interactions energy: -1068.213 where: short stacking energy: -434.782 Base-Backbone interact. energy: -0.495 local terms energy: -455.074302 where: bonds (distance) C4'-P energy: -83.259 bonds (distance) P-C4' energy: -88.936 flat angles C4'-P-C4' energy: -90.417 flat angles P-C4'-P energy: -67.405 tors. eta vs tors. theta energy: -125.057 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1425.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.994446 (E_RNA) where: Base-Base interactions energy: -1008.149 where: short stacking energy: -415.248 Base-Backbone interact. energy: -1.598 local terms energy: -428.247209 where: bonds (distance) C4'-P energy: -83.488 bonds (distance) P-C4' energy: -78.964 flat angles C4'-P-C4' energy: -88.008 flat angles P-C4'-P energy: -59.430 tors. eta vs tors. theta energy: -118.357 Dist. restrs. and SS energy: 12.834 (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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1331.028809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.028809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.425936 (E_RNA) where: Base-Base interactions energy: -950.175 where: short stacking energy: -392.167 Base-Backbone interact. energy: -1.931 local terms energy: -389.319706 where: bonds (distance) C4'-P energy: -79.391 bonds (distance) P-C4' energy: -76.310 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -97.069 Dist. restrs. and SS energy: 10.397 (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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1265.204174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.204174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.140759 (E_RNA) where: Base-Base interactions energy: -913.468 where: short stacking energy: -358.122 Base-Backbone interact. energy: 1.701 local terms energy: -362.373653 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -79.137 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -97.394 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1215.819371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.819371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.779868 (E_RNA) where: Base-Base interactions energy: -862.092 where: short stacking energy: -352.671 Base-Backbone interact. energy: 0.455 local terms energy: -363.143182 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -101.243 Dist. restrs. and SS energy: 8.960 (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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1152.698297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.698297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.489489 (E_RNA) where: Base-Base interactions energy: -839.228 where: short stacking energy: -322.496 Base-Backbone interact. energy: -3.866 local terms energy: -325.395229 where: bonds (distance) C4'-P energy: -65.292 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 15.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1095.944074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.944074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.063946 (E_RNA) where: Base-Base interactions energy: -775.326 where: short stacking energy: -320.931 Base-Backbone interact. energy: -2.070 local terms energy: -330.668179 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1644.202235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.202235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.378691 (E_RNA) where: Base-Base interactions energy: -1198.267 where: short stacking energy: -485.148 Base-Backbone interact. energy: 4.498 local terms energy: -451.609666 where: bonds (distance) C4'-P energy: -70.998 bonds (distance) P-C4' energy: -80.599 flat angles C4'-P-C4' energy: -99.342 flat angles P-C4'-P energy: -66.952 tors. eta vs tors. theta energy: -133.718 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1602.962814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.962814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.369119 (E_RNA) where: Base-Base interactions energy: -1138.725 where: short stacking energy: -484.070 Base-Backbone interact. energy: -2.134 local terms energy: -462.510006 where: bonds (distance) C4'-P energy: -81.922 bonds (distance) P-C4' energy: -83.379 flat angles C4'-P-C4' energy: -92.643 flat angles P-C4'-P energy: -67.907 tors. eta vs tors. theta energy: -136.658 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1585.129133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.129133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.821662 (E_RNA) where: Base-Base interactions energy: -1116.781 where: short stacking energy: -466.063 Base-Backbone interact. energy: -1.462 local terms energy: -469.578985 where: bonds (distance) C4'-P energy: -75.990 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -101.652 flat angles P-C4'-P energy: -69.189 tors. eta vs tors. theta energy: -142.229 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1473.100321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.100321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.803660 (E_RNA) where: Base-Base interactions energy: -1055.638 where: short stacking energy: -443.547 Base-Backbone interact. energy: -0.811 local terms energy: -419.355000 where: bonds (distance) C4'-P energy: -73.151 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -97.142 flat angles P-C4'-P energy: -55.318 tors. eta vs tors. theta energy: -119.172 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1379.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.059033 (E_RNA) where: Base-Base interactions energy: -993.678 where: short stacking energy: -396.705 Base-Backbone interact. energy: -0.045 local terms energy: -399.335827 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -70.149 flat angles C4'-P-C4' energy: -89.865 flat angles P-C4'-P energy: -57.504 tors. eta vs tors. theta energy: -114.939 Dist. restrs. and SS energy: 13.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1342.597487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.597487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.503727 (E_RNA) where: Base-Base interactions energy: -951.083 where: short stacking energy: -391.721 Base-Backbone interact. energy: -2.163 local terms energy: -395.257901 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -89.366 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -105.027 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1275.201005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.201005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.237253 (E_RNA) where: Base-Base interactions energy: -911.406 where: short stacking energy: -368.487 Base-Backbone interact. energy: -0.834 local terms energy: -371.996979 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -78.383 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -95.983 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. 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: -1209.528311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.528311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.361757 (E_RNA) where: Base-Base interactions energy: -871.787 where: short stacking energy: -358.948 Base-Backbone interact. energy: -0.809 local terms energy: -348.765285 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -75.378 flat angles C4'-P-C4' energy: -73.038 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -99.966 Dist. restrs. and SS energy: 11.833 (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: 172 Temperature: 1.300000 Total energy: -1201.288743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.288743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.005956 (E_RNA) where: Base-Base interactions energy: -874.749 where: short stacking energy: -351.153 Base-Backbone interact. energy: -2.110 local terms energy: -347.147224 where: bonds (distance) C4'-P energy: -71.497 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -71.723 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -87.737 Dist. restrs. and SS energy: 22.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1120.174987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.174987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.760005 (E_RNA) where: Base-Base interactions energy: -796.641 where: short stacking energy: -320.869 Base-Backbone interact. energy: -1.917 local terms energy: -341.201997 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -85.325 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -86.694 Dist. restrs. and SS energy: 19.585 (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: 173 Temperature: 0.900000 Total energy: -1624.023904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.023904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.435095 (E_RNA) where: Base-Base interactions energy: -1168.526 where: short stacking energy: -473.365 Base-Backbone interact. energy: 2.860 local terms energy: -459.768760 where: bonds (distance) C4'-P energy: -73.212 bonds (distance) P-C4' energy: -88.456 flat angles C4'-P-C4' energy: -86.828 flat angles P-C4'-P energy: -70.658 tors. eta vs tors. theta energy: -140.615 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1585.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.908107 (E_RNA) where: Base-Base interactions energy: -1134.148 where: short stacking energy: -471.705 Base-Backbone interact. energy: 4.295 local terms energy: -457.055287 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -73.713 flat angles C4'-P-C4' energy: -97.153 flat angles P-C4'-P energy: -65.214 tors. eta vs tors. theta energy: -141.209 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1572.188625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.188625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.093106 (E_RNA) where: Base-Base interactions energy: -1104.205 where: short stacking energy: -474.613 Base-Backbone interact. energy: -1.512 local terms energy: -467.375543 where: bonds (distance) C4'-P energy: -83.585 bonds (distance) P-C4' energy: -82.151 flat angles C4'-P-C4' energy: -95.836 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -138.700 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1492.836855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.836855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.154381 (E_RNA) where: Base-Base interactions energy: -1065.953 where: short stacking energy: -444.492 Base-Backbone interact. energy: 1.936 local terms energy: -431.137974 where: bonds (distance) C4'-P energy: -74.802 bonds (distance) P-C4' energy: -75.106 flat angles C4'-P-C4' energy: -92.163 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -129.795 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1406.776828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.776828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.405824 (E_RNA) where: Base-Base interactions energy: -1018.253 where: short stacking energy: -430.374 Base-Backbone interact. energy: 3.096 local terms energy: -401.248609 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -76.721 flat angles C4'-P-C4' energy: -89.561 flat angles P-C4'-P energy: -60.698 tors. eta vs tors. theta energy: -109.706 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1315.847503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.847503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.511930 (E_RNA) where: Base-Base interactions energy: -965.668 where: short stacking energy: -391.878 Base-Backbone interact. energy: -0.004 local terms energy: -362.840108 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -89.048 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -108.072 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: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1276.658770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.658770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.731787 (E_RNA) where: Base-Base interactions energy: -914.086 where: short stacking energy: -370.337 Base-Backbone interact. energy: 7.655 local terms energy: -381.301409 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -93.724 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -102.524 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1207.071430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.071430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.159365 (E_RNA) where: Base-Base interactions energy: -871.678 where: short stacking energy: -356.381 Base-Backbone interact. energy: -1.420 local terms energy: -350.061388 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -76.120 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -89.751 Dist. restrs. and SS energy: 16.088 (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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1194.721079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.721079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.022155 (E_RNA) where: Base-Base interactions energy: -833.713 where: short stacking energy: -351.016 Base-Backbone interact. energy: -0.512 local terms energy: -375.796629 where: bonds (distance) C4'-P energy: -85.849 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -96.728 Dist. restrs. and SS energy: 15.301 (S_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: 173 Temperature: 1.350000 Total energy: -1093.413454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.413454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.538233 (E_RNA) where: Base-Base interactions energy: -766.719 where: short stacking energy: -322.252 Base-Backbone interact. energy: -1.301 local terms energy: -353.518076 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -69.582 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -91.419 Dist. restrs. and SS energy: 28.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1655.333596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.333596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.072368 (E_RNA) where: Base-Base interactions energy: -1202.051 where: short stacking energy: -473.599 Base-Backbone interact. energy: 0.595 local terms energy: -454.616526 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -81.381 flat angles C4'-P-C4' energy: -97.649 flat angles P-C4'-P energy: -72.366 tors. eta vs tors. theta energy: -134.626 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1578.139414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.139414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.757837 (E_RNA) where: Base-Base interactions energy: -1125.584 where: short stacking energy: -480.008 Base-Backbone interact. energy: -1.918 local terms energy: -452.255789 where: bonds (distance) C4'-P energy: -65.445 bonds (distance) P-C4' energy: -87.337 flat angles C4'-P-C4' energy: -98.327 flat angles P-C4'-P energy: -66.406 tors. eta vs tors. theta energy: -134.741 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1555.367067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.367067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.348762 (E_RNA) where: Base-Base interactions energy: -1088.970 where: short stacking energy: -455.310 Base-Backbone interact. energy: -1.975 local terms energy: -465.403560 where: bonds (distance) C4'-P energy: -80.735 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -100.572 flat angles P-C4'-P energy: -69.494 tors. eta vs tors. theta energy: -137.452 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1501.242499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.242499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.972647 (E_RNA) where: Base-Base interactions energy: -1060.376 where: short stacking energy: -446.317 Base-Backbone interact. energy: 0.304 local terms energy: -445.900394 where: bonds (distance) C4'-P energy: -83.262 bonds (distance) P-C4' energy: -85.400 flat angles C4'-P-C4' energy: -86.580 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -124.934 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1393.054492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.054492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.300149 (E_RNA) where: Base-Base interactions energy: -1008.776 where: short stacking energy: -408.766 Base-Backbone interact. energy: -1.699 local terms energy: -389.824365 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -73.883 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -54.587 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1320.717777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.717777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.542509 (E_RNA) where: Base-Base interactions energy: -936.854 where: short stacking energy: -378.372 Base-Backbone interact. energy: 5.354 local terms energy: -405.042416 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -95.550 flat angles P-C4'-P energy: -57.381 tors. eta vs tors. theta energy: -105.372 Dist. restrs. and SS energy: 15.825 (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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1286.084575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.084575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.258273 (E_RNA) where: Base-Base interactions energy: -902.793 where: short stacking energy: -366.597 Base-Backbone interact. energy: -1.912 local terms energy: -392.553622 where: bonds (distance) C4'-P energy: -75.322 bonds (distance) P-C4' energy: -83.801 flat angles C4'-P-C4' energy: -82.468 flat angles P-C4'-P energy: -53.871 tors. eta vs tors. theta energy: -97.090 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1241.077182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.077182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.329575 (E_RNA) where: Base-Base interactions energy: -901.514 where: short stacking energy: -362.448 Base-Backbone interact. energy: 5.410 local terms energy: -353.224993 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -83.883 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -89.671 Dist. restrs. and SS energy: 8.252 (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: 174 Temperature: 1.300000 Total energy: -1177.505918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.505918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.779639 (E_RNA) where: Base-Base interactions energy: -833.700 where: short stacking energy: -334.178 Base-Backbone interact. energy: 1.219 local terms energy: -364.298918 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -60.245 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: 19.274 (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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1097.887134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.887134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.965876 (E_RNA) where: Base-Base interactions energy: -788.571 where: short stacking energy: -347.736 Base-Backbone interact. energy: -2.736 local terms energy: -334.659081 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -82.890 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -94.519 Dist. restrs. and SS energy: 28.079 (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: 175 Temperature: 0.900000 Total energy: -1636.841422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.841422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.718040 (E_RNA) where: Base-Base interactions energy: -1181.452 where: short stacking energy: -472.746 Base-Backbone interact. energy: -0.852 local terms energy: -455.413834 where: bonds (distance) C4'-P energy: -84.601 bonds (distance) P-C4' energy: -83.055 flat angles C4'-P-C4' energy: -94.073 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -136.764 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1591.506983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.506983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.560534 (E_RNA) where: Base-Base interactions energy: -1142.510 where: short stacking energy: -467.730 Base-Backbone interact. energy: -1.326 local terms energy: -448.724583 where: bonds (distance) C4'-P energy: -84.875 bonds (distance) P-C4' energy: -83.721 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -132.910 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: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1580.052684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.052684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.065257 (E_RNA) where: Base-Base interactions energy: -1126.369 where: short stacking energy: -475.186 Base-Backbone interact. energy: -0.366 local terms energy: -454.330532 where: bonds (distance) C4'-P energy: -82.801 bonds (distance) P-C4' energy: -84.356 flat angles C4'-P-C4' energy: -99.186 flat angles P-C4'-P energy: -55.790 tors. eta vs tors. theta energy: -132.198 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1502.055856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.055856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.237184 (E_RNA) where: Base-Base interactions energy: -1068.092 where: short stacking energy: -443.117 Base-Backbone interact. energy: -1.484 local terms energy: -434.660729 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -78.273 flat angles C4'-P-C4' energy: -86.940 flat angles P-C4'-P energy: -63.151 tors. eta vs tors. theta energy: -132.331 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1406.441982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.441982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.929446 (E_RNA) where: Base-Base interactions energy: -1000.369 where: short stacking energy: -425.334 Base-Backbone interact. energy: -1.115 local terms energy: -414.445767 where: bonds (distance) C4'-P energy: -76.786 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -92.241 flat angles P-C4'-P energy: -62.284 tors. eta vs tors. theta energy: -109.128 Dist. restrs. and SS energy: 9.487 (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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1322.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.351253 (E_RNA) where: Base-Base interactions energy: -940.934 where: short stacking energy: -368.603 Base-Backbone interact. energy: -1.512 local terms energy: -390.905365 where: bonds (distance) C4'-P energy: -61.691 bonds (distance) P-C4' energy: -78.205 flat angles C4'-P-C4' energy: -81.902 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -106.194 Dist. restrs. and SS energy: 10.638 (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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1267.630204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.630204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.064697 (E_RNA) where: Base-Base interactions energy: -914.633 where: short stacking energy: -373.341 Base-Backbone interact. energy: 2.670 local terms energy: -374.101875 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -68.978 flat angles C4'-P-C4' energy: -94.897 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -100.674 Dist. restrs. and SS energy: 18.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1221.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.519015 (E_RNA) where: Base-Base interactions energy: -880.344 where: short stacking energy: -346.124 Base-Backbone interact. energy: -1.858 local terms energy: -346.317417 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -68.991 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: 7.419 (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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1170.344047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.344047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.717528 (E_RNA) where: Base-Base interactions energy: -824.433 where: short stacking energy: -337.635 Base-Backbone interact. energy: -0.676 local terms energy: -355.609044 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -87.261 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -88.970 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1091.629025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.629025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.492288 (E_RNA) where: Base-Base interactions energy: -764.233 where: short stacking energy: -312.093 Base-Backbone interact. energy: 8.656 local terms energy: -359.915189 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -78.196 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -87.973 Dist. restrs. and SS energy: 23.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1637.079431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.079431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.143057 (E_RNA) where: Base-Base interactions energy: -1153.841 where: short stacking energy: -479.834 Base-Backbone interact. energy: -1.398 local terms energy: -482.904279 where: bonds (distance) C4'-P energy: -86.711 bonds (distance) P-C4' energy: -76.779 flat angles C4'-P-C4' energy: -103.928 flat angles P-C4'-P energy: -75.557 tors. eta vs tors. theta energy: -139.929 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1609.697501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.697501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.445678 (E_RNA) where: Base-Base interactions energy: -1179.077 where: short stacking energy: -455.275 Base-Backbone interact. energy: -1.376 local terms energy: -429.993051 where: bonds (distance) C4'-P energy: -75.262 bonds (distance) P-C4' energy: -73.840 flat angles C4'-P-C4' energy: -93.878 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -132.823 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1551.981203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.981203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.426597 (E_RNA) where: Base-Base interactions energy: -1110.015 where: short stacking energy: -443.554 Base-Backbone interact. energy: -1.240 local terms energy: -442.171118 where: bonds (distance) C4'-P energy: -84.112 bonds (distance) P-C4' energy: -87.449 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -125.489 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1488.040065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.040065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.639505 (E_RNA) where: Base-Base interactions energy: -1072.220 where: short stacking energy: -431.650 Base-Backbone interact. energy: -2.996 local terms energy: -416.423023 where: bonds (distance) C4'-P energy: -70.548 bonds (distance) P-C4' energy: -76.526 flat angles C4'-P-C4' energy: -88.208 flat angles P-C4'-P energy: -65.330 tors. eta vs tors. theta energy: -115.810 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1383.809514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.809514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.547748 (E_RNA) where: Base-Base interactions energy: -968.622 where: short stacking energy: -400.209 Base-Backbone interact. energy: 0.078 local terms energy: -429.004142 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -87.587 flat angles C4'-P-C4' energy: -91.932 flat angles P-C4'-P energy: -61.976 tors. eta vs tors. theta energy: -114.915 Dist. restrs. and SS energy: 13.738 (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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1335.724352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.724352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.259200 (E_RNA) where: Base-Base interactions energy: -942.023 where: short stacking energy: -405.316 Base-Backbone interact. energy: 0.260 local terms energy: -407.495730 where: bonds (distance) C4'-P energy: -74.743 bonds (distance) P-C4' energy: -79.091 flat angles C4'-P-C4' energy: -86.331 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -113.068 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1258.297342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.297342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.793581 (E_RNA) where: Base-Base interactions energy: -888.826 where: short stacking energy: -352.498 Base-Backbone interact. energy: -1.718 local terms energy: -378.248951 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -80.092 flat angles C4'-P-C4' energy: -84.052 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -100.466 Dist. restrs. and SS energy: 10.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1219.471688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.471688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.817684 (E_RNA) where: Base-Base interactions energy: -873.986 where: short stacking energy: -343.261 Base-Backbone interact. energy: 3.240 local terms energy: -356.071848 where: bonds (distance) C4'-P energy: -71.822 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -89.601 Dist. restrs. and SS energy: 7.346 (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: 176 Temperature: 1.300000 Total energy: -1139.568786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.568786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.230884 (E_RNA) where: Base-Base interactions energy: -796.455 where: short stacking energy: -334.138 Base-Backbone interact. energy: 2.263 local terms energy: -357.038937 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -77.448 flat angles C4'-P-C4' energy: -81.712 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -87.407 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1013.149167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.149167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.725451 (E_RNA) where: Base-Base interactions energy: -705.766 where: short stacking energy: -294.828 Base-Backbone interact. energy: 2.505 local terms energy: -330.464818 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: 20.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1648.911637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.911637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.740116 (E_RNA) where: Base-Base interactions energy: -1171.706 where: short stacking energy: -479.391 Base-Backbone interact. energy: 0.143 local terms energy: -478.177655 where: bonds (distance) C4'-P energy: -75.600 bonds (distance) P-C4' energy: -94.162 flat angles C4'-P-C4' energy: -99.256 flat angles P-C4'-P energy: -73.264 tors. eta vs tors. theta energy: -135.896 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1624.627369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.627369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.193166 (E_RNA) where: Base-Base interactions energy: -1160.289 where: short stacking energy: -454.719 Base-Backbone interact. energy: 1.156 local terms energy: -466.059886 where: bonds (distance) C4'-P energy: -79.907 bonds (distance) P-C4' energy: -88.180 flat angles C4'-P-C4' energy: -101.159 flat angles P-C4'-P energy: -58.884 tors. eta vs tors. theta energy: -137.930 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1534.556948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.556948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.101877 (E_RNA) where: Base-Base interactions energy: -1080.060 where: short stacking energy: -461.479 Base-Backbone interact. energy: -1.341 local terms energy: -455.701752 where: bonds (distance) C4'-P energy: -88.179 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -98.341 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -138.500 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1475.642420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.642420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.246740 (E_RNA) where: Base-Base interactions energy: -1045.702 where: short stacking energy: -423.791 Base-Backbone interact. energy: -1.913 local terms energy: -430.631096 where: bonds (distance) C4'-P energy: -77.369 bonds (distance) P-C4' energy: -85.256 flat angles C4'-P-C4' energy: -102.083 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -119.388 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: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1386.555947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.555947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.907676 (E_RNA) where: Base-Base interactions energy: -986.323 where: short stacking energy: -419.589 Base-Backbone interact. energy: 5.094 local terms energy: -419.677944 where: bonds (distance) C4'-P energy: -77.535 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -97.509 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -117.383 Dist. restrs. and SS energy: 14.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1315.341369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.341369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.544561 (E_RNA) where: Base-Base interactions energy: -929.976 where: short stacking energy: -374.286 Base-Backbone interact. energy: 0.022 local terms energy: -391.589646 where: bonds (distance) C4'-P energy: -73.123 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -85.510 flat angles P-C4'-P energy: -59.187 tors. eta vs tors. theta energy: -102.065 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1279.143747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.143747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.189601 (E_RNA) where: Base-Base interactions energy: -905.927 where: short stacking energy: -380.695 Base-Backbone interact. energy: -2.268 local terms energy: -380.995182 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -77.702 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -106.141 Dist. restrs. and SS energy: 10.046 (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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1188.482779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.482779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.319952 (E_RNA) where: Base-Base interactions energy: -839.375 where: short stacking energy: -363.346 Base-Backbone interact. energy: -0.557 local terms energy: -366.388272 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -75.211 flat angles C4'-P-C4' energy: -78.864 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -95.365 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1186.768061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.768061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.580264 (E_RNA) where: Base-Base interactions energy: -868.248 where: short stacking energy: -344.864 Base-Backbone interact. energy: 3.840 local terms energy: -333.172859 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -62.687 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -97.965 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1058.084236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.084236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.098478 (E_RNA) where: Base-Base interactions energy: -755.574 where: short stacking energy: -313.314 Base-Backbone interact. energy: 2.294 local terms energy: -328.817703 where: bonds (distance) C4'-P energy: -73.024 bonds (distance) P-C4' energy: -81.822 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 24.014 (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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1618.102208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.102208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.777109 (E_RNA) where: Base-Base interactions energy: -1147.397 where: short stacking energy: -472.031 Base-Backbone interact. energy: -2.810 local terms energy: -468.570376 where: bonds (distance) C4'-P energy: -87.179 bonds (distance) P-C4' energy: -84.896 flat angles C4'-P-C4' energy: -96.455 flat angles P-C4'-P energy: -66.439 tors. eta vs tors. theta energy: -133.601 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1605.874203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.874203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.248401 (E_RNA) where: Base-Base interactions energy: -1155.550 where: short stacking energy: -461.021 Base-Backbone interact. energy: 2.229 local terms energy: -453.927611 where: bonds (distance) C4'-P energy: -86.490 bonds (distance) P-C4' energy: -95.594 flat angles C4'-P-C4' energy: -95.840 flat angles P-C4'-P energy: -45.728 tors. eta vs tors. theta energy: -130.275 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1522.366568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.366568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.714526 (E_RNA) where: Base-Base interactions energy: -1098.554 where: short stacking energy: -462.296 Base-Backbone interact. energy: -0.834 local terms energy: -424.326305 where: bonds (distance) C4'-P energy: -70.598 bonds (distance) P-C4' energy: -78.960 flat angles C4'-P-C4' energy: -91.665 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -125.127 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1535.017108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.017108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.156294 (E_RNA) where: Base-Base interactions energy: -1097.276 where: short stacking energy: -456.063 Base-Backbone interact. energy: 4.170 local terms energy: -443.050181 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -87.245 flat angles C4'-P-C4' energy: -96.479 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -129.887 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1373.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.088471 (E_RNA) where: Base-Base interactions energy: -970.853 where: short stacking energy: -388.038 Base-Backbone interact. energy: -2.193 local terms energy: -410.042555 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -76.665 flat angles C4'-P-C4' energy: -93.223 flat angles P-C4'-P energy: -63.220 tors. eta vs tors. theta energy: -107.134 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1316.024280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.024280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.627899 (E_RNA) where: Base-Base interactions energy: -956.316 where: short stacking energy: -376.642 Base-Backbone interact. energy: -3.855 local terms energy: -370.456794 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -78.891 flat angles P-C4'-P energy: -55.843 tors. eta vs tors. theta energy: -101.783 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. 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: -1265.374191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.374191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.972812 (E_RNA) where: Base-Base interactions energy: -895.706 where: short stacking energy: -365.207 Base-Backbone interact. energy: -1.588 local terms energy: -387.678515 where: bonds (distance) C4'-P energy: -75.429 bonds (distance) P-C4' energy: -72.525 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -101.362 Dist. restrs. and SS energy: 19.599 (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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1192.508299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.508299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.924309 (E_RNA) where: Base-Base interactions energy: -865.310 where: short stacking energy: -350.538 Base-Backbone interact. energy: -1.727 local terms energy: -342.886926 where: bonds (distance) C4'-P energy: -68.105 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: 17.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1194.872120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.872120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.133824 (E_RNA) where: Base-Base interactions energy: -858.259 where: short stacking energy: -322.782 Base-Backbone interact. energy: 0.129 local terms energy: -343.004366 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -71.470 flat angles C4'-P-C4' energy: -64.141 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -90.910 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1047.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.660377 (E_RNA) where: Base-Base interactions energy: -748.225 where: short stacking energy: -297.259 Base-Backbone interact. energy: -2.333 local terms energy: -326.102373 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -68.731 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 28.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1626.452856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.452856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.242093 (E_RNA) where: Base-Base interactions energy: -1144.058 where: short stacking energy: -479.240 Base-Backbone interact. energy: -4.355 local terms energy: -478.829181 where: bonds (distance) C4'-P energy: -84.243 bonds (distance) P-C4' energy: -89.271 flat angles C4'-P-C4' energy: -98.337 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -133.937 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1616.834404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.834404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.775156 (E_RNA) where: Base-Base interactions energy: -1168.993 where: short stacking energy: -473.776 Base-Backbone interact. energy: -1.339 local terms energy: -448.442338 where: bonds (distance) C4'-P energy: -78.676 bonds (distance) P-C4' energy: -80.437 flat angles C4'-P-C4' energy: -99.636 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -134.673 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: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1516.748365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.748365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.238342 (E_RNA) where: Base-Base interactions energy: -1073.925 where: short stacking energy: -434.164 Base-Backbone interact. energy: 4.548 local terms energy: -449.861458 where: bonds (distance) C4'-P energy: -80.907 bonds (distance) P-C4' energy: -87.865 flat angles C4'-P-C4' energy: -97.296 flat angles P-C4'-P energy: -58.348 tors. eta vs tors. theta energy: -125.445 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1523.201990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.201990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.211086 (E_RNA) where: Base-Base interactions energy: -1104.979 where: short stacking energy: -466.970 Base-Backbone interact. energy: -2.173 local terms energy: -417.059134 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -92.663 flat angles P-C4'-P energy: -65.960 tors. eta vs tors. theta energy: -136.783 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1407.392796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.392796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.616776 (E_RNA) where: Base-Base interactions energy: -1008.824 where: short stacking energy: -424.766 Base-Backbone interact. energy: 5.903 local terms energy: -415.695697 where: bonds (distance) C4'-P energy: -75.262 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -99.435 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -121.832 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1327.836093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.836093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.061474 (E_RNA) where: Base-Base interactions energy: -949.585 where: short stacking energy: -387.216 Base-Backbone interact. energy: 1.127 local terms energy: -392.603167 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -85.908 flat angles C4'-P-C4' energy: -76.875 flat angles P-C4'-P energy: -64.828 tors. eta vs tors. theta energy: -95.253 Dist. restrs. and SS energy: 13.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1262.385190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.385190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.373226 (E_RNA) where: Base-Base interactions energy: -902.476 where: short stacking energy: -376.737 Base-Backbone interact. energy: 0.070 local terms energy: -376.966966 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -79.167 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: 16.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1242.957442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.957442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.765543 (E_RNA) where: Base-Base interactions energy: -907.300 where: short stacking energy: -347.219 Base-Backbone interact. energy: 0.244 local terms energy: -342.709513 where: bonds (distance) C4'-P energy: -77.432 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -71.723 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -89.943 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1167.469551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.469551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.262849 (E_RNA) where: Base-Base interactions energy: -835.976 where: short stacking energy: -340.344 Base-Backbone interact. energy: 1.097 local terms energy: -346.383683 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -81.418 flat angles C4'-P-C4' energy: -72.129 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: 13.793 (S_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: 179 Temperature: 1.350000 Total energy: -1024.497672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.497672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.706293 (E_RNA) where: Base-Base interactions energy: -718.212 where: short stacking energy: -315.251 Base-Backbone interact. energy: 1.691 local terms energy: -330.185006 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -74.316 flat angles C4'-P-C4' energy: -76.081 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 22.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1666.071856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.071856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.809532 (E_RNA) where: Base-Base interactions energy: -1180.805 where: short stacking energy: -483.122 Base-Backbone interact. energy: 2.765 local terms energy: -488.769806 where: bonds (distance) C4'-P energy: -82.153 bonds (distance) P-C4' energy: -80.292 flat angles C4'-P-C4' energy: -104.172 flat angles P-C4'-P energy: -74.833 tors. eta vs tors. theta energy: -147.319 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1599.963003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.963003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.907273 (E_RNA) where: Base-Base interactions energy: -1120.387 where: short stacking energy: -458.954 Base-Backbone interact. energy: -1.217 local terms energy: -479.303244 where: bonds (distance) C4'-P energy: -93.501 bonds (distance) P-C4' energy: -98.503 flat angles C4'-P-C4' energy: -84.009 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -139.509 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1524.615043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.615043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.376827 (E_RNA) where: Base-Base interactions energy: -1099.542 where: short stacking energy: -454.923 Base-Backbone interact. energy: 0.369 local terms energy: -428.203995 where: bonds (distance) C4'-P energy: -81.266 bonds (distance) P-C4' energy: -78.134 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -129.880 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1514.150196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.150196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.650812 (E_RNA) where: Base-Base interactions energy: -1066.509 where: short stacking energy: -433.615 Base-Backbone interact. energy: -0.233 local terms energy: -448.908174 where: bonds (distance) C4'-P energy: -74.587 bonds (distance) P-C4' energy: -83.307 flat angles C4'-P-C4' energy: -97.133 flat angles P-C4'-P energy: -67.045 tors. eta vs tors. theta energy: -126.837 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1389.397030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.397030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.921510 (E_RNA) where: Base-Base interactions energy: -984.754 where: short stacking energy: -403.433 Base-Backbone interact. energy: -1.073 local terms energy: -411.095306 where: bonds (distance) C4'-P energy: -78.578 bonds (distance) P-C4' energy: -76.547 flat angles C4'-P-C4' energy: -82.702 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -113.021 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1295.867606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.867606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.640172 (E_RNA) where: Base-Base interactions energy: -921.271 where: short stacking energy: -386.070 Base-Backbone interact. energy: 6.804 local terms energy: -392.173072 where: bonds (distance) C4'-P energy: -76.036 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -101.134 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1240.264813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.264813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.093819 (E_RNA) where: Base-Base interactions energy: -909.165 where: short stacking energy: -373.374 Base-Backbone interact. energy: -0.981 local terms energy: -347.947360 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -83.817 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -92.516 Dist. restrs. and SS energy: 17.829 (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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1256.266674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.266674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.075937 (E_RNA) where: Base-Base interactions energy: -912.940 where: short stacking energy: -369.563 Base-Backbone interact. energy: -2.776 local terms energy: -353.360624 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 12.809 (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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1195.665652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.665652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.533964 (E_RNA) where: Base-Base interactions energy: -857.634 where: short stacking energy: -353.559 Base-Backbone interact. energy: 1.173 local terms energy: -353.073007 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -101.287 Dist. restrs. and SS energy: 13.868 (S_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: 180 Temperature: 1.350000 Total energy: -1032.734122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.734122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.261492 (E_RNA) where: Base-Base interactions energy: -776.105 where: short stacking energy: -295.878 Base-Backbone interact. energy: 6.270 local terms energy: -282.426313 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 19.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1667.689755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.689755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.379127 (E_RNA) where: Base-Base interactions energy: -1199.387 where: short stacking energy: -489.148 Base-Backbone interact. energy: -1.016 local terms energy: -467.976054 where: bonds (distance) C4'-P energy: -83.768 bonds (distance) P-C4' energy: -78.044 flat angles C4'-P-C4' energy: -94.865 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -138.453 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1587.573809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.573809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.333650 (E_RNA) where: Base-Base interactions energy: -1140.157 where: short stacking energy: -450.931 Base-Backbone interact. energy: -1.642 local terms energy: -446.534667 where: bonds (distance) C4'-P energy: -79.667 bonds (distance) P-C4' energy: -84.887 flat angles C4'-P-C4' energy: -92.405 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -130.276 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1542.428545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.428545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.106296 (E_RNA) where: Base-Base interactions energy: -1076.191 where: short stacking energy: -447.429 Base-Backbone interact. energy: -3.077 local terms energy: -464.838239 where: bonds (distance) C4'-P energy: -94.220 bonds (distance) P-C4' energy: -82.369 flat angles C4'-P-C4' energy: -87.956 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: -129.631 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1537.563302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.563302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.254870 (E_RNA) where: Base-Base interactions energy: -1111.765 where: short stacking energy: -465.511 Base-Backbone interact. energy: -0.938 local terms energy: -426.552168 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -98.646 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -135.455 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1399.544281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.544281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.381682 (E_RNA) where: Base-Base interactions energy: -982.969 where: short stacking energy: -422.601 Base-Backbone interact. energy: -4.718 local terms energy: -420.694350 where: bonds (distance) C4'-P energy: -85.804 bonds (distance) P-C4' energy: -72.906 flat angles C4'-P-C4' energy: -74.490 flat angles P-C4'-P energy: -66.385 tors. eta vs tors. theta energy: -121.110 Dist. restrs. and SS energy: 8.837 (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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1342.127099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.127099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.704652 (E_RNA) where: Base-Base interactions energy: -952.466 where: short stacking energy: -386.735 Base-Backbone interact. energy: -0.870 local terms energy: -397.369011 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -56.252 tors. eta vs tors. theta energy: -115.002 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1242.207745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.207745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.294727 (E_RNA) where: Base-Base interactions energy: -877.152 where: short stacking energy: -357.333 Base-Backbone interact. energy: 0.188 local terms energy: -378.330827 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -79.479 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -52.671 tors. eta vs tors. theta energy: -101.204 Dist. restrs. and SS energy: 13.087 (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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1218.734018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.734018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.831100 (E_RNA) where: Base-Base interactions energy: -882.944 where: short stacking energy: -352.769 Base-Backbone interact. energy: -0.902 local terms energy: -341.984718 where: bonds (distance) C4'-P energy: -70.434 bonds (distance) P-C4' energy: -68.030 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -95.903 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1190.292104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.292104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.689597 (E_RNA) where: Base-Base interactions energy: -874.989 where: short stacking energy: -332.183 Base-Backbone interact. energy: 1.430 local terms energy: -333.130215 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: 16.397 (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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1019.750056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.750056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.412783 (E_RNA) where: Base-Base interactions energy: -728.089 where: short stacking energy: -300.257 Base-Backbone interact. energy: 6.676 local terms energy: -327.999179 where: bonds (distance) C4'-P energy: -64.843 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -51.048 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: 29.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1635.096880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.096880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.610669 (E_RNA) where: Base-Base interactions energy: -1149.289 where: short stacking energy: -475.657 Base-Backbone interact. energy: -0.792 local terms energy: -485.529206 where: bonds (distance) C4'-P energy: -83.123 bonds (distance) P-C4' energy: -92.140 flat angles C4'-P-C4' energy: -103.888 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -143.344 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1579.202343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.202343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.099646 (E_RNA) where: Base-Base interactions energy: -1131.000 where: short stacking energy: -454.419 Base-Backbone interact. energy: 3.231 local terms energy: -452.330834 where: bonds (distance) C4'-P energy: -81.448 bonds (distance) P-C4' energy: -81.432 flat angles C4'-P-C4' energy: -98.418 flat angles P-C4'-P energy: -63.417 tors. eta vs tors. theta energy: -127.615 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1557.221621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.221621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.825064 (E_RNA) where: Base-Base interactions energy: -1113.806 where: short stacking energy: -455.823 Base-Backbone interact. energy: -0.838 local terms energy: -443.181772 where: bonds (distance) C4'-P energy: -72.278 bonds (distance) P-C4' energy: -84.438 flat angles C4'-P-C4' energy: -96.448 flat angles P-C4'-P energy: -58.652 tors. eta vs tors. theta energy: -131.365 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1520.732017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.732017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.727687 (E_RNA) where: Base-Base interactions energy: -1078.387 where: short stacking energy: -450.715 Base-Backbone interact. energy: -1.458 local terms energy: -442.882382 where: bonds (distance) C4'-P energy: -77.669 bonds (distance) P-C4' energy: -86.994 flat angles C4'-P-C4' energy: -89.044 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -133.973 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1417.310216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.310216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.668705 (E_RNA) where: Base-Base interactions energy: -1027.898 where: short stacking energy: -423.680 Base-Backbone interact. energy: 0.538 local terms energy: -400.308425 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -86.720 flat angles P-C4'-P energy: -57.335 tors. eta vs tors. theta energy: -113.052 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1351.913317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.103987 (E_RNA) where: Base-Base interactions energy: -944.213 where: short stacking energy: -395.418 Base-Backbone interact. energy: -1.994 local terms energy: -419.897257 where: bonds (distance) C4'-P energy: -82.406 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -88.240 flat angles P-C4'-P energy: -51.677 tors. eta vs tors. theta energy: -117.332 Dist. restrs. and SS energy: 14.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1256.661635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.661635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.686664 (E_RNA) where: Base-Base interactions energy: -884.528 where: short stacking energy: -362.250 Base-Backbone interact. energy: 0.331 local terms energy: -385.489938 where: bonds (distance) C4'-P energy: -83.528 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -107.436 Dist. restrs. and SS energy: 13.025 (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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1270.594577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.594577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.287933 (E_RNA) where: Base-Base interactions energy: -905.390 where: short stacking energy: -355.383 Base-Backbone interact. energy: 2.148 local terms energy: -377.045590 where: bonds (distance) C4'-P energy: -83.874 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -96.746 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1168.421082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.421082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.300532 (E_RNA) where: Base-Base interactions energy: -847.666 where: short stacking energy: -340.892 Base-Backbone interact. energy: -2.190 local terms energy: -338.444742 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -69.116 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -86.878 Dist. restrs. and SS energy: 19.879 (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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1040.881273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.881273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.986253 (E_RNA) where: Base-Base interactions energy: -757.061 where: short stacking energy: -317.020 Base-Backbone interact. energy: 7.065 local terms energy: -310.990537 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 20.105 (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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1647.656680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.656680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.622869 (E_RNA) where: Base-Base interactions energy: -1164.915 where: short stacking energy: -490.568 Base-Backbone interact. energy: -0.868 local terms energy: -482.840143 where: bonds (distance) C4'-P energy: -88.989 bonds (distance) P-C4' energy: -85.981 flat angles C4'-P-C4' energy: -99.642 flat angles P-C4'-P energy: -70.699 tors. eta vs tors. theta energy: -137.531 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1591.102924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.102924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.813732 (E_RNA) where: Base-Base interactions energy: -1135.387 where: short stacking energy: -471.208 Base-Backbone interact. energy: -3.110 local terms energy: -455.316702 where: bonds (distance) C4'-P energy: -87.665 bonds (distance) P-C4' energy: -80.476 flat angles C4'-P-C4' energy: -88.908 flat angles P-C4'-P energy: -61.677 tors. eta vs tors. theta energy: -136.590 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1556.147233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.147233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.997344 (E_RNA) where: Base-Base interactions energy: -1121.718 where: short stacking energy: -449.288 Base-Backbone interact. energy: 3.324 local terms energy: -439.603311 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -91.718 flat angles C4'-P-C4' energy: -91.320 flat angles P-C4'-P energy: -67.881 tors. eta vs tors. theta energy: -124.993 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1500.143543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.143543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.994304 (E_RNA) where: Base-Base interactions energy: -1049.305 where: short stacking energy: -439.466 Base-Backbone interact. energy: -0.245 local terms energy: -452.443648 where: bonds (distance) C4'-P energy: -77.120 bonds (distance) P-C4' energy: -88.462 flat angles C4'-P-C4' energy: -97.516 flat angles P-C4'-P energy: -61.331 tors. eta vs tors. theta energy: -128.014 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1405.957893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.957893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.580149 (E_RNA) where: Base-Base interactions energy: -998.860 where: short stacking energy: -422.886 Base-Backbone interact. energy: 4.716 local terms energy: -422.436163 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -82.766 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -117.171 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1306.625826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.625826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.120968 (E_RNA) where: Base-Base interactions energy: -950.361 where: short stacking energy: -385.780 Base-Backbone interact. energy: 1.892 local terms energy: -368.652526 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -59.864 tors. eta vs tors. theta energy: -105.627 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1261.904951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.904951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.715570 (E_RNA) where: Base-Base interactions energy: -895.640 where: short stacking energy: -372.750 Base-Backbone interact. energy: 1.806 local terms energy: -382.881114 where: bonds (distance) C4'-P energy: -70.159 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -88.775 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: 14.811 (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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1209.444034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.444034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.927726 (E_RNA) where: Base-Base interactions energy: -878.836 where: short stacking energy: -335.388 Base-Backbone interact. energy: -5.130 local terms energy: -340.961158 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -79.838 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: 15.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1190.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.617182 (E_RNA) where: Base-Base interactions energy: -854.856 where: short stacking energy: -347.382 Base-Backbone interact. energy: -0.981 local terms energy: -360.779824 where: bonds (distance) C4'-P energy: -71.365 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -81.538 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -98.536 Dist. restrs. and SS energy: 25.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1062.111574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.111574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.883172 (E_RNA) where: Base-Base interactions energy: -761.421 where: short stacking energy: -315.934 Base-Backbone interact. energy: 2.278 local terms energy: -331.739728 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -79.003 flat angles C4'-P-C4' energy: -67.082 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: 28.772 (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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1636.427484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.427484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.121991 (E_RNA) where: Base-Base interactions energy: -1158.583 where: short stacking energy: -478.320 Base-Backbone interact. energy: -0.301 local terms energy: -479.237254 where: bonds (distance) C4'-P energy: -84.849 bonds (distance) P-C4' energy: -79.263 flat angles C4'-P-C4' energy: -105.313 flat angles P-C4'-P energy: -67.168 tors. eta vs tors. theta energy: -142.644 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1582.103176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.103176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.362107 (E_RNA) where: Base-Base interactions energy: -1115.276 where: short stacking energy: -466.191 Base-Backbone interact. energy: -0.833 local terms energy: -467.253134 where: bonds (distance) C4'-P energy: -82.565 bonds (distance) P-C4' energy: -86.895 flat angles C4'-P-C4' energy: -95.077 flat angles P-C4'-P energy: -64.769 tors. eta vs tors. theta energy: -137.947 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1539.227855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.227855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.128935 (E_RNA) where: Base-Base interactions energy: -1083.204 where: short stacking energy: -446.328 Base-Backbone interact. energy: -0.528 local terms energy: -458.396886 where: bonds (distance) C4'-P energy: -85.230 bonds (distance) P-C4' energy: -83.962 flat angles C4'-P-C4' energy: -102.118 flat angles P-C4'-P energy: -62.801 tors. eta vs tors. theta energy: -124.286 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1512.404062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.404062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.502693 (E_RNA) where: Base-Base interactions energy: -1083.745 where: short stacking energy: -448.162 Base-Backbone interact. energy: 5.586 local terms energy: -435.344045 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -84.929 flat angles C4'-P-C4' energy: -93.354 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -125.111 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1394.174363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.174363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.843940 (E_RNA) where: Base-Base interactions energy: -997.550 where: short stacking energy: -412.052 Base-Backbone interact. energy: 10.025 local terms energy: -419.318862 where: bonds (distance) C4'-P energy: -77.471 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -118.885 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1331.085448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.085448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.119220 (E_RNA) where: Base-Base interactions energy: -943.283 where: short stacking energy: -373.130 Base-Backbone interact. energy: 0.224 local terms energy: -399.060329 where: bonds (distance) C4'-P energy: -71.655 bonds (distance) P-C4' energy: -80.978 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -109.133 Dist. restrs. and SS energy: 11.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1247.460336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.460336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.705025 (E_RNA) where: Base-Base interactions energy: -875.139 where: short stacking energy: -364.119 Base-Backbone interact. energy: -0.137 local terms energy: -393.428906 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -60.814 tors. eta vs tors. theta energy: -108.744 Dist. restrs. and SS energy: 21.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1278.120276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.120276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.840364 (E_RNA) where: Base-Base interactions energy: -913.843 where: short stacking energy: -366.864 Base-Backbone interact. energy: -3.407 local terms energy: -373.591029 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -84.110 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: 12.720 (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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1206.812275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.812275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.267352 (E_RNA) where: Base-Base interactions energy: -868.650 where: short stacking energy: -359.309 Base-Backbone interact. energy: -2.206 local terms energy: -353.411406 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -83.878 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -92.137 Dist. restrs. and SS energy: 17.455 (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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1082.632161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.632161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.631270 (E_RNA) where: Base-Base interactions energy: -738.436 where: short stacking energy: -314.169 Base-Backbone interact. energy: -4.687 local terms energy: -370.508475 where: bonds (distance) C4'-P energy: -68.414 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -59.405 tors. eta vs tors. theta energy: -91.997 Dist. restrs. and SS energy: 30.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1655.183690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.183690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.685401 (E_RNA) where: Base-Base interactions energy: -1176.310 where: short stacking energy: -487.185 Base-Backbone interact. energy: -0.536 local terms energy: -479.839157 where: bonds (distance) C4'-P energy: -88.022 bonds (distance) P-C4' energy: -88.785 flat angles C4'-P-C4' energy: -93.402 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -145.995 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1574.548017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.548017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.916842 (E_RNA) where: Base-Base interactions energy: -1128.518 where: short stacking energy: -462.636 Base-Backbone interact. energy: -0.943 local terms energy: -446.456109 where: bonds (distance) C4'-P energy: -77.914 bonds (distance) P-C4' energy: -75.986 flat angles C4'-P-C4' energy: -94.091 flat angles P-C4'-P energy: -62.157 tors. eta vs tors. theta energy: -136.309 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1513.850371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.850371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.365242 (E_RNA) where: Base-Base interactions energy: -1069.500 where: short stacking energy: -443.073 Base-Backbone interact. energy: 0.995 local terms energy: -448.859758 where: bonds (distance) C4'-P energy: -83.727 bonds (distance) P-C4' energy: -80.684 flat angles C4'-P-C4' energy: -93.480 flat angles P-C4'-P energy: -68.410 tors. eta vs tors. theta energy: -122.560 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1515.914866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.914866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.809130 (E_RNA) where: Base-Base interactions energy: -1088.973 where: short stacking energy: -452.418 Base-Backbone interact. energy: 3.232 local terms energy: -431.068917 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -79.908 flat angles C4'-P-C4' energy: -89.369 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -134.730 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1395.227240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.227240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.507374 (E_RNA) where: Base-Base interactions energy: -1002.942 where: short stacking energy: -408.339 Base-Backbone interact. energy: 2.505 local terms energy: -400.070426 where: bonds (distance) C4'-P energy: -74.977 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -81.932 flat angles P-C4'-P energy: -63.094 tors. eta vs tors. theta energy: -107.753 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1326.201405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.201405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.376367 (E_RNA) where: Base-Base interactions energy: -925.283 where: short stacking energy: -381.728 Base-Backbone interact. energy: 0.807 local terms energy: -415.900708 where: bonds (distance) C4'-P energy: -81.435 bonds (distance) P-C4' energy: -77.150 flat angles C4'-P-C4' energy: -82.287 flat angles P-C4'-P energy: -62.150 tors. eta vs tors. theta energy: -112.878 Dist. restrs. and SS energy: 14.175 (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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1257.443156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.443156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.697079 (E_RNA) where: Base-Base interactions energy: -898.919 where: short stacking energy: -370.954 Base-Backbone interact. energy: -1.806 local terms energy: -363.972182 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -70.994 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -106.548 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1203.164818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.164818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.904974 (E_RNA) where: Base-Base interactions energy: -875.484 where: short stacking energy: -371.680 Base-Backbone interact. energy: 0.357 local terms energy: -342.778054 where: bonds (distance) C4'-P energy: -66.072 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -82.075 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -97.095 Dist. restrs. and SS energy: 14.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1191.194111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.194111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.858439 (E_RNA) where: Base-Base interactions energy: -863.899 where: short stacking energy: -319.683 Base-Backbone interact. energy: -0.429 local terms energy: -336.529983 where: bonds (distance) C4'-P energy: -74.719 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -81.006 Dist. restrs. and SS energy: 9.664 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1077.860525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.860525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.316116 (E_RNA) where: Base-Base interactions energy: -790.655 where: short stacking energy: -329.914 Base-Backbone interact. energy: -1.265 local terms energy: -311.396384 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -72.154 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: 25.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1641.863154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.863154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.102196 (E_RNA) where: Base-Base interactions energy: -1169.609 where: short stacking energy: -475.244 Base-Backbone interact. energy: 0.116 local terms energy: -473.608919 where: bonds (distance) C4'-P energy: -84.400 bonds (distance) P-C4' energy: -80.415 flat angles C4'-P-C4' energy: -93.999 flat angles P-C4'-P energy: -67.214 tors. eta vs tors. theta energy: -147.581 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1585.072163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.072163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.081925 (E_RNA) where: Base-Base interactions energy: -1129.587 where: short stacking energy: -467.369 Base-Backbone interact. energy: -1.193 local terms energy: -455.302110 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -81.630 flat angles C4'-P-C4' energy: -98.433 flat angles P-C4'-P energy: -70.506 tors. eta vs tors. theta energy: -130.909 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1557.513604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.513604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.263226 (E_RNA) where: Base-Base interactions energy: -1113.758 where: short stacking energy: -447.331 Base-Backbone interact. energy: -2.198 local terms energy: -442.307785 where: bonds (distance) C4'-P energy: -78.117 bonds (distance) P-C4' energy: -70.807 flat angles C4'-P-C4' energy: -96.145 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -131.066 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1495.075620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.075620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.025076 (E_RNA) where: Base-Base interactions energy: -1062.166 where: short stacking energy: -439.573 Base-Backbone interact. energy: -1.638 local terms energy: -434.220715 where: bonds (distance) C4'-P energy: -80.228 bonds (distance) P-C4' energy: -80.593 flat angles C4'-P-C4' energy: -92.596 flat angles P-C4'-P energy: -58.853 tors. eta vs tors. theta energy: -121.950 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1357.530005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.530005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.459644 (E_RNA) where: Base-Base interactions energy: -968.026 where: short stacking energy: -401.937 Base-Backbone interact. energy: -2.475 local terms energy: -392.958943 where: bonds (distance) C4'-P energy: -73.725 bonds (distance) P-C4' energy: -75.990 flat angles C4'-P-C4' energy: -75.679 flat angles P-C4'-P energy: -57.728 tors. eta vs tors. theta energy: -109.837 Dist. restrs. and SS energy: 5.930 (S_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: 186 Temperature: 1.150000 Total energy: -1339.123326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.123326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.514737 (E_RNA) where: Base-Base interactions energy: -945.601 where: short stacking energy: -389.197 Base-Backbone interact. energy: -1.861 local terms energy: -398.052753 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -59.635 tors. eta vs tors. theta energy: -100.154 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1269.877328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.877328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.347794 (E_RNA) where: Base-Base interactions energy: -893.476 where: short stacking energy: -362.175 Base-Backbone interact. energy: 0.395 local terms energy: -389.266696 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -82.989 flat angles C4'-P-C4' energy: -78.644 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -108.944 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1213.723154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.723154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.716248 (E_RNA) where: Base-Base interactions energy: -863.419 where: short stacking energy: -377.677 Base-Backbone interact. energy: -1.985 local terms energy: -369.312711 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -96.682 Dist. restrs. and SS energy: 20.993 (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: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1225.446648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.446648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.283003 (E_RNA) where: Base-Base interactions energy: -879.342 where: short stacking energy: -348.594 Base-Backbone interact. energy: -2.056 local terms energy: -355.885124 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -54.835 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: 11.836 (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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1078.908531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.908531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.889101 (E_RNA) where: Base-Base interactions energy: -767.856 where: short stacking energy: -312.674 Base-Backbone interact. energy: -1.326 local terms energy: -327.707047 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -74.077 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -92.144 Dist. restrs. and SS energy: 17.981 (S_DIST_RNA) chem. 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: -1644.941435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.941435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.201172 (E_RNA) where: Base-Base interactions energy: -1165.267 where: short stacking energy: -477.073 Base-Backbone interact. energy: 1.581 local terms energy: -482.514732 where: bonds (distance) C4'-P energy: -79.253 bonds (distance) P-C4' energy: -87.178 flat angles C4'-P-C4' energy: -99.984 flat angles P-C4'-P energy: -71.433 tors. eta vs tors. theta energy: -144.667 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1577.613684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.613684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.855121 (E_RNA) where: Base-Base interactions energy: -1127.218 where: short stacking energy: -447.313 Base-Backbone interact. energy: 5.634 local terms energy: -457.270233 where: bonds (distance) C4'-P energy: -71.237 bonds (distance) P-C4' energy: -88.266 flat angles C4'-P-C4' energy: -97.977 flat angles P-C4'-P energy: -68.229 tors. eta vs tors. theta energy: -131.561 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1576.836553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.836553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.964468 (E_RNA) where: Base-Base interactions energy: -1124.453 where: short stacking energy: -475.473 Base-Backbone interact. energy: 1.036 local terms energy: -454.547057 where: bonds (distance) C4'-P energy: -78.897 bonds (distance) P-C4' energy: -74.469 flat angles C4'-P-C4' energy: -100.826 flat angles P-C4'-P energy: -66.465 tors. eta vs tors. theta energy: -133.890 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1484.275557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.275557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.783694 (E_RNA) where: Base-Base interactions energy: -1055.587 where: short stacking energy: -451.881 Base-Backbone interact. energy: 0.563 local terms energy: -433.759437 where: bonds (distance) C4'-P energy: -70.516 bonds (distance) P-C4' energy: -81.589 flat angles C4'-P-C4' energy: -92.136 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -129.693 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1388.550033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.550033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.845087 (E_RNA) where: Base-Base interactions energy: -985.250 where: short stacking energy: -387.984 Base-Backbone interact. energy: 1.594 local terms energy: -413.189259 where: bonds (distance) C4'-P energy: -81.931 bonds (distance) P-C4' energy: -77.939 flat angles C4'-P-C4' energy: -84.099 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -107.772 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1350.951854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.951854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.606047 (E_RNA) where: Base-Base interactions energy: -972.758 where: short stacking energy: -384.746 Base-Backbone interact. energy: 8.113 local terms energy: -392.961279 where: bonds (distance) C4'-P energy: -74.387 bonds (distance) P-C4' energy: -81.813 flat angles C4'-P-C4' energy: -78.235 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -101.255 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1278.277816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.277816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.384170 (E_RNA) where: Base-Base interactions energy: -899.198 where: short stacking energy: -367.871 Base-Backbone interact. energy: -1.426 local terms energy: -385.759804 where: bonds (distance) C4'-P energy: -73.464 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -82.049 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -106.992 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1223.563927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.563927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.875232 (E_RNA) where: Base-Base interactions energy: -877.887 where: short stacking energy: -348.696 Base-Backbone interact. energy: -2.335 local terms energy: -361.653758 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -80.579 flat angles C4'-P-C4' energy: -76.183 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -100.105 Dist. restrs. and SS energy: 18.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1180.189035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.189035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.721226 (E_RNA) where: Base-Base interactions energy: -865.965 where: short stacking energy: -337.967 Base-Backbone interact. energy: 2.754 local terms energy: -336.510151 where: bonds (distance) C4'-P energy: -72.482 bonds (distance) P-C4' energy: -71.684 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: 19.532 (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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1072.952447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.952447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.696636 (E_RNA) where: Base-Base interactions energy: -786.589 where: short stacking energy: -303.185 Base-Backbone interact. energy: -3.290 local terms energy: -305.817412 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: 22.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1643.002725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.002725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.512456 (E_RNA) where: Base-Base interactions energy: -1182.473 where: short stacking energy: -475.630 Base-Backbone interact. energy: -3.188 local terms energy: -458.851211 where: bonds (distance) C4'-P energy: -87.319 bonds (distance) P-C4' energy: -70.848 flat angles C4'-P-C4' energy: -93.312 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -141.245 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1592.599624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.599624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.750265 (E_RNA) where: Base-Base interactions energy: -1140.246 where: short stacking energy: -467.336 Base-Backbone interact. energy: 5.242 local terms energy: -458.746757 where: bonds (distance) C4'-P energy: -79.714 bonds (distance) P-C4' energy: -88.394 flat angles C4'-P-C4' energy: -91.828 flat angles P-C4'-P energy: -67.330 tors. eta vs tors. theta energy: -131.481 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1577.438837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.438837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.312859 (E_RNA) where: Base-Base interactions energy: -1120.027 where: short stacking energy: -472.422 Base-Backbone interact. energy: -1.357 local terms energy: -457.927924 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -76.923 flat angles C4'-P-C4' energy: -98.120 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -138.232 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1479.810473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.810473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.770059 (E_RNA) where: Base-Base interactions energy: -1033.802 where: short stacking energy: -436.551 Base-Backbone interact. energy: 0.770 local terms energy: -449.738735 where: bonds (distance) C4'-P energy: -81.356 bonds (distance) P-C4' energy: -83.264 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -69.156 tors. eta vs tors. theta energy: -123.413 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1371.337494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.337494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.630199 (E_RNA) where: Base-Base interactions energy: -983.499 where: short stacking energy: -400.740 Base-Backbone interact. energy: -0.501 local terms energy: -394.630198 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -80.384 flat angles C4'-P-C4' energy: -83.126 flat angles P-C4'-P energy: -61.576 tors. eta vs tors. theta energy: -103.287 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1333.954133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.954133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.411686 (E_RNA) where: Base-Base interactions energy: -982.255 where: short stacking energy: -391.899 Base-Backbone interact. energy: 3.367 local terms energy: -362.523559 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -106.794 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1253.556765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.556765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.323627 (E_RNA) where: Base-Base interactions energy: -858.801 where: short stacking energy: -349.440 Base-Backbone interact. energy: -2.063 local terms energy: -403.459722 where: bonds (distance) C4'-P energy: -73.778 bonds (distance) P-C4' energy: -81.548 flat angles C4'-P-C4' energy: -92.044 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -101.868 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1256.389100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.389100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.615571 (E_RNA) where: Base-Base interactions energy: -906.306 where: short stacking energy: -364.216 Base-Backbone interact. energy: -1.664 local terms energy: -356.645618 where: bonds (distance) C4'-P energy: -71.465 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -102.372 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1142.780739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.780739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.731150 (E_RNA) where: Base-Base interactions energy: -813.504 where: short stacking energy: -324.227 Base-Backbone interact. energy: 0.356 local terms energy: -342.583259 where: bonds (distance) C4'-P energy: -72.629 bonds (distance) P-C4' energy: -74.517 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: 12.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1083.781976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.781976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.049844 (E_RNA) where: Base-Base interactions energy: -768.856 where: short stacking energy: -297.017 Base-Backbone interact. energy: 1.212 local terms energy: -333.405940 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -76.356 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -76.729 Dist. restrs. and SS energy: 17.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1641.940577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.940577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.913087 (E_RNA) where: Base-Base interactions energy: -1161.374 where: short stacking energy: -458.504 Base-Backbone interact. energy: -0.899 local terms energy: -480.639701 where: bonds (distance) C4'-P energy: -92.350 bonds (distance) P-C4' energy: -87.898 flat angles C4'-P-C4' energy: -95.914 flat angles P-C4'-P energy: -63.788 tors. eta vs tors. theta energy: -140.689 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1591.953496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.953496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.159073 (E_RNA) where: Base-Base interactions energy: -1145.362 where: short stacking energy: -452.137 Base-Backbone interact. energy: 2.192 local terms energy: -449.989289 where: bonds (distance) C4'-P energy: -81.387 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -101.087 flat angles P-C4'-P energy: -71.834 tors. eta vs tors. theta energy: -125.199 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1552.973730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.973730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.369992 (E_RNA) where: Base-Base interactions energy: -1108.962 where: short stacking energy: -456.645 Base-Backbone interact. energy: 3.164 local terms energy: -448.572971 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -90.545 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -68.507 tors. eta vs tors. theta energy: -128.568 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1484.786521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.786521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.606461 (E_RNA) where: Base-Base interactions energy: -1065.575 where: short stacking energy: -446.796 Base-Backbone interact. energy: -1.830 local terms energy: -419.201055 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -91.859 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -133.199 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1385.521872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.521872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.410012 (E_RNA) where: Base-Base interactions energy: -1009.853 where: short stacking energy: -387.255 Base-Backbone interact. energy: 1.395 local terms energy: -384.951920 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -72.225 flat angles C4'-P-C4' energy: -87.981 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -100.893 Dist. restrs. and SS energy: 7.888 (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: 189 Temperature: 1.150000 Total energy: -1348.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.223738 (E_RNA) where: Base-Base interactions energy: -949.761 where: short stacking energy: -395.113 Base-Backbone interact. energy: -2.859 local terms energy: -403.603867 where: bonds (distance) C4'-P energy: -76.958 bonds (distance) P-C4' energy: -75.878 flat angles C4'-P-C4' energy: -86.982 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -106.100 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1253.479663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.479663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.056823 (E_RNA) where: Base-Base interactions energy: -891.551 where: short stacking energy: -359.605 Base-Backbone interact. energy: -1.992 local terms energy: -370.513645 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -96.512 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -93.392 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1242.934558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.934558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.264566 (E_RNA) where: Base-Base interactions energy: -880.016 where: short stacking energy: -370.573 Base-Backbone interact. energy: -1.075 local terms energy: -376.173331 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -93.660 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -100.946 Dist. restrs. and SS energy: 14.330 (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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1235.052840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.052840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.664349 (E_RNA) where: Base-Base interactions energy: -893.217 where: short stacking energy: -360.097 Base-Backbone interact. energy: 1.205 local terms energy: -352.652610 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -71.683 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -100.013 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1100.772927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.772927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.109917 (E_RNA) where: Base-Base interactions energy: -771.357 where: short stacking energy: -325.601 Base-Backbone interact. energy: -4.199 local terms energy: -354.554290 where: bonds (distance) C4'-P energy: -78.909 bonds (distance) P-C4' energy: -81.097 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 29.337 (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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1627.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.964287 (E_RNA) where: Base-Base interactions energy: -1169.908 where: short stacking energy: -481.782 Base-Backbone interact. energy: -1.795 local terms energy: -457.261415 where: bonds (distance) C4'-P energy: -84.362 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -95.985 flat angles P-C4'-P energy: -68.125 tors. eta vs tors. theta energy: -131.567 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1603.298558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.298558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.055073 (E_RNA) where: Base-Base interactions energy: -1132.501 where: short stacking energy: -466.954 Base-Backbone interact. energy: -0.477 local terms energy: -472.077440 where: bonds (distance) C4'-P energy: -85.508 bonds (distance) P-C4' energy: -83.032 flat angles C4'-P-C4' energy: -102.472 flat angles P-C4'-P energy: -70.871 tors. eta vs tors. theta energy: -130.195 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1554.848866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.848866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.923563 (E_RNA) where: Base-Base interactions energy: -1101.075 where: short stacking energy: -450.314 Base-Backbone interact. energy: -0.540 local terms energy: -454.307856 where: bonds (distance) C4'-P energy: -82.843 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -95.805 flat angles P-C4'-P energy: -64.721 tors. eta vs tors. theta energy: -133.507 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1485.734235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.734235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.902669 (E_RNA) where: Base-Base interactions energy: -1051.993 where: short stacking energy: -435.833 Base-Backbone interact. energy: 1.869 local terms energy: -438.778229 where: bonds (distance) C4'-P energy: -84.936 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -98.392 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -123.843 Dist. restrs. and SS energy: 3.168 (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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1380.631917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.631917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.416695 (E_RNA) where: Base-Base interactions energy: -1005.484 where: short stacking energy: -416.740 Base-Backbone interact. energy: -1.483 local terms energy: -378.449246 where: bonds (distance) C4'-P energy: -63.438 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -114.063 Dist. restrs. and SS energy: 4.785 (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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1314.671113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.671113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.350935 (E_RNA) where: Base-Base interactions energy: -931.450 where: short stacking energy: -381.244 Base-Backbone interact. energy: 0.517 local terms energy: -395.418597 where: bonds (distance) C4'-P energy: -78.781 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -108.779 Dist. restrs. and SS energy: 11.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1279.462332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.462332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.378623 (E_RNA) where: Base-Base interactions energy: -904.926 where: short stacking energy: -362.209 Base-Backbone interact. energy: -3.093 local terms energy: -383.359985 where: bonds (distance) C4'-P energy: -75.643 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -84.241 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -96.967 Dist. restrs. and SS energy: 11.916 (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: 190 Temperature: 1.250000 Total energy: -1237.632350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.632350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.551332 (E_RNA) where: Base-Base interactions energy: -906.599 where: short stacking energy: -345.976 Base-Backbone interact. energy: 1.304 local terms energy: -349.256573 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: 16.919 (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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1217.107169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.107169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.699382 (E_RNA) where: Base-Base interactions energy: -895.226 where: short stacking energy: -360.334 Base-Backbone interact. energy: 8.548 local terms energy: -342.020555 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -87.683 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -100.705 Dist. restrs. and SS energy: 11.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1115.139982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.139982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.852063 (E_RNA) where: Base-Base interactions energy: -794.277 where: short stacking energy: -342.601 Base-Backbone interact. energy: -0.004 local terms energy: -336.570757 where: bonds (distance) C4'-P energy: -74.362 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -84.217 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -91.714 Dist. restrs. and SS energy: 15.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1624.086434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.086434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.688139 (E_RNA) where: Base-Base interactions energy: -1161.589 where: short stacking energy: -472.234 Base-Backbone interact. energy: -1.528 local terms energy: -461.570503 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -87.865 flat angles C4'-P-C4' energy: -99.094 flat angles P-C4'-P energy: -71.208 tors. eta vs tors. theta energy: -127.432 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: 191 Temperature: 0.950000 Total energy: -1612.744730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.744730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.916784 (E_RNA) where: Base-Base interactions energy: -1152.169 where: short stacking energy: -473.128 Base-Backbone interact. energy: -1.205 local terms energy: -460.542719 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -85.917 flat angles C4'-P-C4' energy: -93.189 flat angles P-C4'-P energy: -67.788 tors. eta vs tors. theta energy: -138.069 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1569.434378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.434378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.446409 (E_RNA) where: Base-Base interactions energy: -1106.471 where: short stacking energy: -445.080 Base-Backbone interact. energy: -1.499 local terms energy: -462.476090 where: bonds (distance) C4'-P energy: -87.374 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -89.383 flat angles P-C4'-P energy: -68.924 tors. eta vs tors. theta energy: -132.397 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: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1487.020800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.020800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.672601 (E_RNA) where: Base-Base interactions energy: -1066.050 where: short stacking energy: -440.000 Base-Backbone interact. energy: -0.125 local terms energy: -422.497646 where: bonds (distance) C4'-P energy: -76.522 bonds (distance) P-C4' energy: -80.424 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -125.367 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1364.315082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.315082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.527811 (E_RNA) where: Base-Base interactions energy: -976.566 where: short stacking energy: -394.593 Base-Backbone interact. energy: 4.110 local terms energy: -398.072700 where: bonds (distance) C4'-P energy: -77.085 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -101.113 flat angles P-C4'-P energy: -57.761 tors. eta vs tors. theta energy: -97.208 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1324.080133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.080133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.763950 (E_RNA) where: Base-Base interactions energy: -943.519 where: short stacking energy: -392.076 Base-Backbone interact. energy: 5.077 local terms energy: -396.321625 where: bonds (distance) C4'-P energy: -80.288 bonds (distance) P-C4' energy: -75.518 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -106.408 Dist. restrs. and SS energy: 10.684 (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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1251.994218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.994218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.137920 (E_RNA) where: Base-Base interactions energy: -912.199 where: short stacking energy: -380.756 Base-Backbone interact. energy: 2.316 local terms energy: -351.255220 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -97.388 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1228.807042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.807042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.557895 (E_RNA) where: Base-Base interactions energy: -879.534 where: short stacking energy: -340.509 Base-Backbone interact. energy: 9.016 local terms energy: -366.039834 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -70.012 flat angles C4'-P-C4' energy: -93.862 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -94.062 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1191.372572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.372572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.998509 (E_RNA) where: Base-Base interactions energy: -859.991 where: short stacking energy: -347.733 Base-Backbone interact. energy: -3.622 local terms energy: -350.385446 where: bonds (distance) C4'-P energy: -73.018 bonds (distance) P-C4' energy: -78.911 flat angles C4'-P-C4' energy: -75.405 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -86.468 Dist. restrs. and SS energy: 22.626 (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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1103.497490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.497490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.457545 (E_RNA) where: Base-Base interactions energy: -792.371 where: short stacking energy: -315.988 Base-Backbone interact. energy: 2.927 local terms energy: -325.013467 where: bonds (distance) C4'-P energy: -75.557 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -77.371 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: 10.960 (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: 192 Temperature: 0.900000 Total energy: -1641.269659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.269659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.161919 (E_RNA) where: Base-Base interactions energy: -1162.724 where: short stacking energy: -476.246 Base-Backbone interact. energy: -1.166 local terms energy: -478.271422 where: bonds (distance) C4'-P energy: -78.920 bonds (distance) P-C4' energy: -82.788 flat angles C4'-P-C4' energy: -106.679 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -137.327 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1598.793216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.793216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.971918 (E_RNA) where: Base-Base interactions energy: -1139.046 where: short stacking energy: -465.984 Base-Backbone interact. energy: -1.105 local terms energy: -459.821465 where: bonds (distance) C4'-P energy: -74.930 bonds (distance) P-C4' energy: -97.967 flat angles C4'-P-C4' energy: -91.793 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -130.865 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1523.882490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.882490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.008562 (E_RNA) where: Base-Base interactions energy: -1079.680 where: short stacking energy: -451.003 Base-Backbone interact. energy: -1.126 local terms energy: -444.201696 where: bonds (distance) C4'-P energy: -70.791 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -93.130 flat angles P-C4'-P energy: -64.642 tors. eta vs tors. theta energy: -137.472 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1534.373840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.373840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.048913 (E_RNA) where: Base-Base interactions energy: -1118.350 where: short stacking energy: -448.822 Base-Backbone interact. energy: -1.740 local terms energy: -415.958686 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -75.935 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -130.869 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1390.837921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.837921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.998619 (E_RNA) where: Base-Base interactions energy: -996.085 where: short stacking energy: -396.105 Base-Backbone interact. energy: -2.683 local terms energy: -399.230477 where: bonds (distance) C4'-P energy: -74.256 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -86.562 flat angles P-C4'-P energy: -63.124 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1340.039805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.039805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.760682 (E_RNA) where: Base-Base interactions energy: -942.342 where: short stacking energy: -401.260 Base-Backbone interact. energy: 0.898 local terms energy: -405.316903 where: bonds (distance) C4'-P energy: -74.279 bonds (distance) P-C4' energy: -82.781 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -117.580 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: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1284.952233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.952233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.099890 (E_RNA) where: Base-Base interactions energy: -937.599 where: short stacking energy: -380.135 Base-Backbone interact. energy: -2.041 local terms energy: -360.459578 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -82.267 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -105.756 Dist. restrs. and SS energy: 15.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1217.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.851595 (E_RNA) where: Base-Base interactions energy: -862.171 where: short stacking energy: -364.817 Base-Backbone interact. energy: 3.213 local terms energy: -370.893806 where: bonds (distance) C4'-P energy: -76.900 bonds (distance) P-C4' energy: -69.098 flat angles C4'-P-C4' energy: -85.513 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 12.395 (S_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: 192 Temperature: 1.300000 Total energy: -1200.211887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.211887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.222368 (E_RNA) where: Base-Base interactions energy: -868.707 where: short stacking energy: -352.496 Base-Backbone interact. energy: -1.498 local terms energy: -344.017283 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -78.031 flat angles C4'-P-C4' energy: -88.372 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -85.564 Dist. restrs. and SS energy: 14.010 (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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1128.227463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.227463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.091973 (E_RNA) where: Base-Base interactions energy: -792.939 where: short stacking energy: -337.789 Base-Backbone interact. energy: -1.738 local terms energy: -359.414757 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -84.207 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -100.079 Dist. restrs. and SS energy: 25.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1646.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.354379 (E_RNA) where: Base-Base interactions energy: -1188.024 where: short stacking energy: -487.906 Base-Backbone interact. energy: -0.081 local terms energy: -460.249105 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -88.293 flat angles C4'-P-C4' energy: -93.413 flat angles P-C4'-P energy: -66.711 tors. eta vs tors. theta energy: -141.381 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: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1609.621626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.621626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.056709 (E_RNA) where: Base-Base interactions energy: -1153.111 where: short stacking energy: -445.964 Base-Backbone interact. energy: 2.142 local terms energy: -460.087514 where: bonds (distance) C4'-P energy: -84.915 bonds (distance) P-C4' energy: -85.675 flat angles C4'-P-C4' energy: -93.408 flat angles P-C4'-P energy: -66.533 tors. eta vs tors. theta energy: -129.557 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1545.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.750474 (E_RNA) where: Base-Base interactions energy: -1091.844 where: short stacking energy: -457.221 Base-Backbone interact. energy: 2.443 local terms energy: -458.348948 where: bonds (distance) C4'-P energy: -83.311 bonds (distance) P-C4' energy: -91.156 flat angles C4'-P-C4' energy: -91.439 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -129.240 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1517.642808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.642808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.608273 (E_RNA) where: Base-Base interactions energy: -1081.751 where: short stacking energy: -441.525 Base-Backbone interact. energy: -0.835 local terms energy: -436.022371 where: bonds (distance) C4'-P energy: -77.646 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -93.627 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -127.072 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1386.698196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.610425 (E_RNA) where: Base-Base interactions energy: -996.997 where: short stacking energy: -402.381 Base-Backbone interact. energy: -1.832 local terms energy: -393.781843 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -76.963 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -115.973 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1339.866944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.866944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.133523 (E_RNA) where: Base-Base interactions energy: -961.235 where: short stacking energy: -401.535 Base-Backbone interact. energy: -3.559 local terms energy: -384.338928 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -81.180 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -103.483 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1295.697673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.697673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.976029 (E_RNA) where: Base-Base interactions energy: -914.059 where: short stacking energy: -368.108 Base-Backbone interact. energy: 4.104 local terms energy: -397.021184 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -87.788 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -111.431 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1220.886333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.886333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.573174 (E_RNA) where: Base-Base interactions energy: -877.735 where: short stacking energy: -357.183 Base-Backbone interact. energy: 8.947 local terms energy: -362.784808 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -87.471 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -92.307 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1194.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.571084 (E_RNA) where: Base-Base interactions energy: -824.902 where: short stacking energy: -348.343 Base-Backbone interact. energy: 2.074 local terms energy: -388.742529 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -88.325 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -100.705 Dist. restrs. and SS energy: 16.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1081.603592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.603592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.395183 (E_RNA) where: Base-Base interactions energy: -762.447 where: short stacking energy: -301.072 Base-Backbone interact. energy: -0.542 local terms energy: -342.406159 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -90.131 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: 23.792 (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: 194 Temperature: 0.900000 Total energy: -1654.911797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.911797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.961985 (E_RNA) where: Base-Base interactions energy: -1196.706 where: short stacking energy: -497.581 Base-Backbone interact. energy: -0.982 local terms energy: -459.273543 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -80.781 flat angles C4'-P-C4' energy: -95.152 flat angles P-C4'-P energy: -63.495 tors. eta vs tors. theta energy: -137.576 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1585.989491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.989491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.416839 (E_RNA) where: Base-Base interactions energy: -1110.713 where: short stacking energy: -447.107 Base-Backbone interact. energy: 1.337 local terms energy: -478.040870 where: bonds (distance) C4'-P energy: -92.185 bonds (distance) P-C4' energy: -85.044 flat angles C4'-P-C4' energy: -98.479 flat angles P-C4'-P energy: -69.466 tors. eta vs tors. theta energy: -132.867 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1558.815544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.815544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.607754 (E_RNA) where: Base-Base interactions energy: -1131.067 where: short stacking energy: -461.071 Base-Backbone interact. energy: -2.423 local terms energy: -426.116912 where: bonds (distance) C4'-P energy: -71.510 bonds (distance) P-C4' energy: -76.400 flat angles C4'-P-C4' energy: -93.210 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -128.920 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1511.977239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.977239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.033915 (E_RNA) where: Base-Base interactions energy: -1078.917 where: short stacking energy: -441.002 Base-Backbone interact. energy: 1.316 local terms energy: -439.432828 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -74.371 flat angles C4'-P-C4' energy: -93.144 flat angles P-C4'-P energy: -70.514 tors. eta vs tors. theta energy: -124.942 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1392.901621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.901621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.246548 (E_RNA) where: Base-Base interactions energy: -1005.111 where: short stacking energy: -413.948 Base-Backbone interact. energy: -1.152 local terms energy: -394.982772 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -79.321 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -112.259 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1334.786071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.786071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.060948 (E_RNA) where: Base-Base interactions energy: -954.482 where: short stacking energy: -395.217 Base-Backbone interact. energy: 1.655 local terms energy: -390.234198 where: bonds (distance) C4'-P energy: -76.435 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -51.609 tors. eta vs tors. theta energy: -99.969 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. 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: -1257.635166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.635166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.481566 (E_RNA) where: Base-Base interactions energy: -909.290 where: short stacking energy: -341.628 Base-Backbone interact. energy: -1.226 local terms energy: -359.965092 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -92.697 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 12.846 (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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1252.654750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.654750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.706653 (E_RNA) where: Base-Base interactions energy: -895.105 where: short stacking energy: -359.721 Base-Backbone interact. energy: 1.953 local terms energy: -368.554527 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -70.641 flat angles C4'-P-C4' energy: -77.901 flat angles P-C4'-P energy: -59.572 tors. eta vs tors. theta energy: -92.390 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1203.761084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.761084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.318594 (E_RNA) where: Base-Base interactions energy: -868.003 where: short stacking energy: -337.800 Base-Backbone interact. energy: 0.757 local terms energy: -361.072422 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -68.358 flat angles C4'-P-C4' energy: -92.890 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -89.510 Dist. restrs. and SS energy: 24.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1118.326540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.326540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.250599 (E_RNA) where: Base-Base interactions energy: -821.345 where: short stacking energy: -346.312 Base-Backbone interact. energy: 2.030 local terms energy: -325.936185 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -84.579 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: 26.924 (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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1661.186729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.186729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.604755 (E_RNA) where: Base-Base interactions energy: -1197.574 where: short stacking energy: -496.814 Base-Backbone interact. energy: -0.023 local terms energy: -465.008036 where: bonds (distance) C4'-P energy: -83.642 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -66.313 tors. eta vs tors. theta energy: -137.172 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1567.939466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.939466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.657386 (E_RNA) where: Base-Base interactions energy: -1105.103 where: short stacking energy: -452.841 Base-Backbone interact. energy: -0.351 local terms energy: -463.204090 where: bonds (distance) C4'-P energy: -80.300 bonds (distance) P-C4' energy: -80.939 flat angles C4'-P-C4' energy: -100.418 flat angles P-C4'-P energy: -68.381 tors. eta vs tors. theta energy: -133.167 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1565.790087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.790087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.260032 (E_RNA) where: Base-Base interactions energy: -1096.199 where: short stacking energy: -451.156 Base-Backbone interact. energy: -0.219 local terms energy: -470.841936 where: bonds (distance) C4'-P energy: -93.161 bonds (distance) P-C4' energy: -82.097 flat angles C4'-P-C4' energy: -93.010 flat angles P-C4'-P energy: -69.516 tors. eta vs tors. theta energy: -133.058 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1487.428007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.428007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.567761 (E_RNA) where: Base-Base interactions energy: -1071.023 where: short stacking energy: -430.005 Base-Backbone interact. energy: -0.706 local terms energy: -419.839125 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -79.176 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -116.214 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1403.935232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.935232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.429792 (E_RNA) where: Base-Base interactions energy: -986.203 where: short stacking energy: -419.913 Base-Backbone interact. energy: -3.143 local terms energy: -422.084638 where: bonds (distance) C4'-P energy: -79.134 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -93.200 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -117.110 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1324.851276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.851276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.459798 (E_RNA) where: Base-Base interactions energy: -954.575 where: short stacking energy: -398.384 Base-Backbone interact. energy: -4.424 local terms energy: -373.460808 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -112.335 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1270.023246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.023246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.091919 (E_RNA) where: Base-Base interactions energy: -901.720 where: short stacking energy: -377.546 Base-Backbone interact. energy: 0.362 local terms energy: -385.733886 where: bonds (distance) C4'-P energy: -73.990 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -83.971 flat angles P-C4'-P energy: -57.341 tors. eta vs tors. theta energy: -105.441 Dist. restrs. and SS energy: 17.069 (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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1261.441562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.441562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.133830 (E_RNA) where: Base-Base interactions energy: -895.171 where: short stacking energy: -339.600 Base-Backbone interact. energy: 0.991 local terms energy: -377.953775 where: bonds (distance) C4'-P energy: -74.688 bonds (distance) P-C4' energy: -80.597 flat angles C4'-P-C4' energy: -71.719 flat angles P-C4'-P energy: -56.533 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1144.598015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.598015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.266664 (E_RNA) where: Base-Base interactions energy: -818.975 where: short stacking energy: -328.829 Base-Backbone interact. energy: -1.318 local terms energy: -336.973981 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -92.906 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: 12.669 (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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1111.023477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.023477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.064851 (E_RNA) where: Base-Base interactions energy: -798.037 where: short stacking energy: -345.863 Base-Backbone interact. energy: 2.209 local terms energy: -344.237002 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -73.525 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -103.022 Dist. restrs. and SS energy: 29.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1673.679974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.679974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.219945 (E_RNA) where: Base-Base interactions energy: -1192.619 where: short stacking energy: -467.333 Base-Backbone interact. energy: -1.075 local terms energy: -481.526022 where: bonds (distance) C4'-P energy: -90.076 bonds (distance) P-C4' energy: -92.150 flat angles C4'-P-C4' energy: -100.012 flat angles P-C4'-P energy: -66.950 tors. eta vs tors. theta energy: -132.338 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1587.567003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.567003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.656782 (E_RNA) where: Base-Base interactions energy: -1151.884 where: short stacking energy: -452.156 Base-Backbone interact. energy: 0.574 local terms energy: -437.347002 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -85.143 flat angles C4'-P-C4' energy: -86.855 flat angles P-C4'-P energy: -66.164 tors. eta vs tors. theta energy: -129.040 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1565.702568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.702568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.948941 (E_RNA) where: Base-Base interactions energy: -1091.799 where: short stacking energy: -437.871 Base-Backbone interact. energy: 0.354 local terms energy: -475.504055 where: bonds (distance) C4'-P energy: -76.092 bonds (distance) P-C4' energy: -85.065 flat angles C4'-P-C4' energy: -105.916 flat angles P-C4'-P energy: -70.760 tors. eta vs tors. theta energy: -137.671 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1484.642269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.642269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.461567 (E_RNA) where: Base-Base interactions energy: -1064.773 where: short stacking energy: -437.099 Base-Backbone interact. energy: 1.671 local terms energy: -427.359691 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -76.597 flat angles C4'-P-C4' energy: -86.099 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -122.646 Dist. restrs. and SS energy: 5.819 (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: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1389.286213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.286213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.052620 (E_RNA) where: Base-Base interactions energy: -965.640 where: short stacking energy: -404.756 Base-Backbone interact. energy: -1.137 local terms energy: -429.276083 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -86.581 flat angles C4'-P-C4' energy: -92.575 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -117.552 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1297.369454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.369454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.180959 (E_RNA) where: Base-Base interactions energy: -910.511 where: short stacking energy: -374.895 Base-Backbone interact. energy: 2.146 local terms energy: -398.815455 where: bonds (distance) C4'-P energy: -92.879 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -105.373 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1277.320975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.320975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.680311 (E_RNA) where: Base-Base interactions energy: -922.694 where: short stacking energy: -352.988 Base-Backbone interact. energy: 4.798 local terms energy: -366.784261 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -80.052 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -101.212 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1247.873753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.873753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.321823 (E_RNA) where: Base-Base interactions energy: -902.537 where: short stacking energy: -364.154 Base-Backbone interact. energy: -2.895 local terms energy: -352.889755 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -93.254 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -95.243 Dist. restrs. and SS energy: 10.448 (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: 196 Temperature: 1.300000 Total energy: -1158.093232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.093232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.816351 (E_RNA) where: Base-Base interactions energy: -827.614 where: short stacking energy: -342.150 Base-Backbone interact. energy: 4.085 local terms energy: -346.287800 where: bonds (distance) C4'-P energy: -71.471 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -69.612 flat angles P-C4'-P energy: -48.804 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: 11.723 (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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1075.717479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.717479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.673039 (E_RNA) where: Base-Base interactions energy: -788.259 where: short stacking energy: -295.845 Base-Backbone interact. energy: -0.342 local terms energy: -313.072467 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: 25.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1670.617853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.617853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.191468 (E_RNA) where: Base-Base interactions energy: -1211.586 where: short stacking energy: -478.808 Base-Backbone interact. energy: -1.694 local terms energy: -458.911235 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -88.971 flat angles C4'-P-C4' energy: -85.644 flat angles P-C4'-P energy: -67.119 tors. eta vs tors. theta energy: -133.436 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1576.438237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.438237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.422620 (E_RNA) where: Base-Base interactions energy: -1126.024 where: short stacking energy: -473.847 Base-Backbone interact. energy: 0.308 local terms energy: -451.706853 where: bonds (distance) C4'-P energy: -76.773 bonds (distance) P-C4' energy: -80.652 flat angles C4'-P-C4' energy: -99.816 flat angles P-C4'-P energy: -66.487 tors. eta vs tors. theta energy: -127.979 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1565.290957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.290957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.050900 (E_RNA) where: Base-Base interactions energy: -1103.977 where: short stacking energy: -447.144 Base-Backbone interact. energy: -0.194 local terms energy: -461.879521 where: bonds (distance) C4'-P energy: -75.362 bonds (distance) P-C4' energy: -85.784 flat angles C4'-P-C4' energy: -96.495 flat angles P-C4'-P energy: -69.779 tors. eta vs tors. theta energy: -134.461 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1502.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.290981 (E_RNA) where: Base-Base interactions energy: -1055.473 where: short stacking energy: -442.656 Base-Backbone interact. energy: 6.106 local terms energy: -455.924274 where: bonds (distance) C4'-P energy: -85.599 bonds (distance) P-C4' energy: -91.196 flat angles C4'-P-C4' energy: -94.480 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -130.806 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1374.158527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.158527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.524778 (E_RNA) where: Base-Base interactions energy: -977.057 where: short stacking energy: -417.796 Base-Backbone interact. energy: 3.102 local terms energy: -408.569278 where: bonds (distance) C4'-P energy: -67.993 bonds (distance) P-C4' energy: -78.565 flat angles C4'-P-C4' energy: -93.871 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -117.026 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1377.395444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.395444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.486343 (E_RNA) where: Base-Base interactions energy: -989.036 where: short stacking energy: -412.122 Base-Backbone interact. energy: 1.463 local terms energy: -393.912691 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -73.745 flat angles C4'-P-C4' energy: -79.983 flat angles P-C4'-P energy: -58.758 tors. eta vs tors. theta energy: -114.485 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1267.758205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.758205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.733309 (E_RNA) where: Base-Base interactions energy: -924.997 where: short stacking energy: -376.032 Base-Backbone interact. energy: -0.421 local terms energy: -354.314406 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -73.669 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -57.366 tors. eta vs tors. theta energy: -96.773 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1255.827279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.827279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.899918 (E_RNA) where: Base-Base interactions energy: -904.831 where: short stacking energy: -366.390 Base-Backbone interact. energy: 0.431 local terms energy: -372.500409 where: bonds (distance) C4'-P energy: -79.496 bonds (distance) P-C4' energy: -69.307 flat angles C4'-P-C4' energy: -77.706 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -96.315 Dist. restrs. and SS energy: 21.073 (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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1181.585646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.585646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.039927 (E_RNA) where: Base-Base interactions energy: -849.235 where: short stacking energy: -326.269 Base-Backbone interact. energy: 0.550 local terms energy: -340.354923 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -89.233 Dist. restrs. and SS energy: 7.454 (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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1087.509749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.509749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.530365 (E_RNA) where: Base-Base interactions energy: -793.461 where: short stacking energy: -302.197 Base-Backbone interact. energy: -0.237 local terms energy: -312.832780 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: 19.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1640.267728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.267728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.396929 (E_RNA) where: Base-Base interactions energy: -1202.843 where: short stacking energy: -468.386 Base-Backbone interact. energy: -1.733 local terms energy: -436.820628 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -92.196 flat angles P-C4'-P energy: -74.466 tors. eta vs tors. theta energy: -135.559 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1559.748627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.748627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.337624 (E_RNA) where: Base-Base interactions energy: -1130.518 where: short stacking energy: -462.890 Base-Backbone interact. energy: -1.363 local terms energy: -429.456486 where: bonds (distance) C4'-P energy: -75.771 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -93.373 flat angles P-C4'-P energy: -62.382 tors. eta vs tors. theta energy: -126.508 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1577.222694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.222694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.153747 (E_RNA) where: Base-Base interactions energy: -1120.844 where: short stacking energy: -470.035 Base-Backbone interact. energy: -1.297 local terms energy: -456.013499 where: bonds (distance) C4'-P energy: -77.656 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -95.527 flat angles P-C4'-P energy: -68.833 tors. eta vs tors. theta energy: -134.624 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1513.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.491615 (E_RNA) where: Base-Base interactions energy: -1059.749 where: short stacking energy: -451.690 Base-Backbone interact. energy: -0.807 local terms energy: -456.935999 where: bonds (distance) C4'-P energy: -72.461 bonds (distance) P-C4' energy: -88.833 flat angles C4'-P-C4' energy: -93.802 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -138.287 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1424.373148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.373148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.995059 (E_RNA) where: Base-Base interactions energy: -1002.247 where: short stacking energy: -404.996 Base-Backbone interact. energy: -1.176 local terms energy: -424.571440 where: bonds (distance) C4'-P energy: -86.362 bonds (distance) P-C4' energy: -89.295 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -111.102 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1336.547528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.547528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.460387 (E_RNA) where: Base-Base interactions energy: -946.082 where: short stacking energy: -390.471 Base-Backbone interact. energy: 2.849 local terms energy: -406.226726 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -75.584 flat angles C4'-P-C4' energy: -86.210 flat angles P-C4'-P energy: -58.690 tors. eta vs tors. theta energy: -110.743 Dist. restrs. and SS energy: 12.913 (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: 198 Temperature: 1.200000 Total energy: -1261.286667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.286667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.113253 (E_RNA) where: Base-Base interactions energy: -901.406 where: short stacking energy: -371.043 Base-Backbone interact. energy: 0.952 local terms energy: -375.659084 where: bonds (distance) C4'-P energy: -77.116 bonds (distance) P-C4' energy: -69.896 flat angles C4'-P-C4' energy: -73.780 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -101.095 Dist. restrs. and SS energy: 14.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1243.981850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.732480 (E_RNA) where: Base-Base interactions energy: -912.842 where: short stacking energy: -369.769 Base-Backbone interact. energy: 4.605 local terms energy: -350.496124 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -99.255 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1128.710843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.665147 (E_RNA) where: Base-Base interactions energy: -803.302 where: short stacking energy: -312.519 Base-Backbone interact. energy: -3.508 local terms energy: -346.854790 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -78.929 Dist. restrs. and SS energy: 24.954 (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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1219.267385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.267385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.603880 (E_RNA) where: Base-Base interactions energy: -885.216 where: short stacking energy: -368.195 Base-Backbone interact. energy: 0.688 local terms energy: -349.075843 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -74.809 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -100.274 Dist. restrs. and SS energy: 14.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1647.555037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.555037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.952323 (E_RNA) where: Base-Base interactions energy: -1193.443 where: short stacking energy: -478.243 Base-Backbone interact. energy: -0.461 local terms energy: -454.047875 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -90.868 flat angles P-C4'-P energy: -74.515 tors. eta vs tors. theta energy: -138.389 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1566.551185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.551185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.225233 (E_RNA) where: Base-Base interactions energy: -1108.044 where: short stacking energy: -455.805 Base-Backbone interact. energy: -0.622 local terms energy: -459.558946 where: bonds (distance) C4'-P energy: -92.247 bonds (distance) P-C4' energy: -83.409 flat angles C4'-P-C4' energy: -93.062 flat angles P-C4'-P energy: -60.327 tors. eta vs tors. theta energy: -130.514 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1572.342775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.342775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.327587 (E_RNA) where: Base-Base interactions energy: -1128.187 where: short stacking energy: -459.900 Base-Backbone interact. energy: -2.477 local terms energy: -443.664389 where: bonds (distance) C4'-P energy: -78.626 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -99.600 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -130.683 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1489.028938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.028938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.642836 (E_RNA) where: Base-Base interactions energy: -1063.123 where: short stacking energy: -448.843 Base-Backbone interact. energy: -2.595 local terms energy: -427.924032 where: bonds (distance) C4'-P energy: -82.552 bonds (distance) P-C4' energy: -83.795 flat angles C4'-P-C4' energy: -87.571 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -126.036 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1405.398302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.398302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.552241 (E_RNA) where: Base-Base interactions energy: -990.677 where: short stacking energy: -404.919 Base-Backbone interact. energy: -2.677 local terms energy: -417.198602 where: bonds (distance) C4'-P energy: -90.169 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -85.430 flat angles P-C4'-P energy: -64.506 tors. eta vs tors. theta energy: -113.568 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1343.162547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.126735 (E_RNA) where: Base-Base interactions energy: -974.686 where: short stacking energy: -376.390 Base-Backbone interact. energy: -1.585 local terms energy: -376.856406 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -106.005 Dist. restrs. and SS energy: 9.964 (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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1265.371736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.371736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.807125 (E_RNA) where: Base-Base interactions energy: -878.502 where: short stacking energy: -368.509 Base-Backbone interact. energy: -0.347 local terms energy: -402.957909 where: bonds (distance) C4'-P energy: -75.376 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -107.755 Dist. restrs. and SS energy: 16.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1202.102674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.102674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.242390 (E_RNA) where: Base-Base interactions energy: -869.411 where: short stacking energy: -334.172 Base-Backbone interact. energy: 5.049 local terms energy: -350.880987 where: bonds (distance) C4'-P energy: -68.213 bonds (distance) P-C4' energy: -64.733 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -86.108 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1127.223194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.223194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.942997 (E_RNA) where: Base-Base interactions energy: -820.117 where: short stacking energy: -330.535 Base-Backbone interact. energy: 1.106 local terms energy: -325.932263 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -70.138 flat angles C4'-P-C4' energy: -73.545 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: 17.720 (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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1128.274833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.274833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.407160 (E_RNA) where: Base-Base interactions energy: -808.119 where: short stacking energy: -331.883 Base-Backbone interact. energy: 2.532 local terms energy: -333.820901 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -84.596 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -86.774 Dist. restrs. and SS energy: 11.132 (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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1613.648863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.648863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.364065 (E_RNA) where: Base-Base interactions energy: -1149.466 where: short stacking energy: -473.296 Base-Backbone interact. energy: -2.550 local terms energy: -462.347436 where: bonds (distance) C4'-P energy: -77.085 bonds (distance) P-C4' energy: -83.410 flat angles C4'-P-C4' energy: -101.662 flat angles P-C4'-P energy: -68.072 tors. eta vs tors. theta energy: -132.118 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1616.190887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.190887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.913640 (E_RNA) where: Base-Base interactions energy: -1153.181 where: short stacking energy: -476.371 Base-Backbone interact. energy: -0.776 local terms energy: -462.957159 where: bonds (distance) C4'-P energy: -73.341 bonds (distance) P-C4' energy: -94.070 flat angles C4'-P-C4' energy: -98.101 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -138.167 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1560.791623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.791623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.832320 (E_RNA) where: Base-Base interactions energy: -1115.159 where: short stacking energy: -459.750 Base-Backbone interact. energy: 3.743 local terms energy: -450.416450 where: bonds (distance) C4'-P energy: -80.121 bonds (distance) P-C4' energy: -80.338 flat angles C4'-P-C4' energy: -95.529 flat angles P-C4'-P energy: -69.947 tors. eta vs tors. theta energy: -124.482 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1476.406132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.406132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.955534 (E_RNA) where: Base-Base interactions energy: -1050.922 where: short stacking energy: -424.833 Base-Backbone interact. energy: -2.898 local terms energy: -426.135367 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -86.857 flat angles C4'-P-C4' energy: -93.281 flat angles P-C4'-P energy: -62.811 tors. eta vs tors. theta energy: -120.049 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1386.293334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.293334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.606809 (E_RNA) where: Base-Base interactions energy: -988.101 where: short stacking energy: -391.196 Base-Backbone interact. energy: 4.914 local terms energy: -406.420228 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -75.735 flat angles C4'-P-C4' energy: -92.615 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -111.176 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1346.660045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.660045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.766577 (E_RNA) where: Base-Base interactions energy: -963.626 where: short stacking energy: -384.881 Base-Backbone interact. energy: 0.482 local terms energy: -394.622183 where: bonds (distance) C4'-P energy: -63.269 bonds (distance) P-C4' energy: -90.480 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -107.536 Dist. restrs. and SS energy: 11.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1246.144183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.144183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.043607 (E_RNA) where: Base-Base interactions energy: -921.171 where: short stacking energy: -365.932 Base-Backbone interact. energy: 0.592 local terms energy: -339.464648 where: bonds (distance) C4'-P energy: -56.785 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -102.647 Dist. restrs. and SS energy: 13.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1246.456738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.456738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.603855 (E_RNA) where: Base-Base interactions energy: -881.997 where: short stacking energy: -348.977 Base-Backbone interact. energy: 3.296 local terms energy: -373.903323 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -77.651 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -98.931 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1181.126944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.126944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.234411 (E_RNA) where: Base-Base interactions energy: -841.992 where: short stacking energy: -338.811 Base-Backbone interact. energy: -0.414 local terms energy: -353.828223 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: 15.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1085.956565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.956565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.285903 (E_RNA) where: Base-Base interactions energy: -815.515 where: short stacking energy: -325.769 Base-Backbone interact. energy: 0.432 local terms energy: -288.202895 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -80.565 Dist. restrs. and SS energy: 17.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1618.481091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.481091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.019947 (E_RNA) where: Base-Base interactions energy: -1133.289 where: short stacking energy: -486.208 Base-Backbone interact. energy: -2.751 local terms energy: -482.980479 where: bonds (distance) C4'-P energy: -83.651 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -101.029 flat angles P-C4'-P energy: -67.856 tors. eta vs tors. theta energy: -143.927 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1619.127599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.487892 (E_RNA) where: Base-Base interactions energy: -1169.064 where: short stacking energy: -479.279 Base-Backbone interact. energy: 0.118 local terms energy: -451.541804 where: bonds (distance) C4'-P energy: -82.851 bonds (distance) P-C4' energy: -78.619 flat angles C4'-P-C4' energy: -92.791 flat angles P-C4'-P energy: -67.577 tors. eta vs tors. theta energy: -129.704 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1568.436578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.436578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.367991 (E_RNA) where: Base-Base interactions energy: -1112.615 where: short stacking energy: -459.770 Base-Backbone interact. energy: 0.031 local terms energy: -457.784170 where: bonds (distance) C4'-P energy: -83.490 bonds (distance) P-C4' energy: -85.360 flat angles C4'-P-C4' energy: -95.299 flat angles P-C4'-P energy: -65.732 tors. eta vs tors. theta energy: -127.903 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1507.309974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.309974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.587071 (E_RNA) where: Base-Base interactions energy: -1068.222 where: short stacking energy: -463.552 Base-Backbone interact. energy: 0.266 local terms energy: -443.630718 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -74.487 flat angles C4'-P-C4' energy: -95.280 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -145.339 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1404.265085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.265085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.066005 (E_RNA) where: Base-Base interactions energy: -1017.259 where: short stacking energy: -410.152 Base-Backbone interact. energy: 5.532 local terms energy: -395.338404 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -74.309 flat angles C4'-P-C4' energy: -95.009 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -107.023 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1300.843521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.843521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.299046 (E_RNA) where: Base-Base interactions energy: -919.926 where: short stacking energy: -398.421 Base-Backbone interact. energy: -1.812 local terms energy: -393.560244 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -88.432 flat angles C4'-P-C4' energy: -89.395 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -105.095 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1230.326845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.326845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.541495 (E_RNA) where: Base-Base interactions energy: -904.214 where: short stacking energy: -365.297 Base-Backbone interact. energy: 2.001 local terms energy: -338.328491 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -85.161 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -100.275 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1244.678927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.678927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.662113 (E_RNA) where: Base-Base interactions energy: -881.940 where: short stacking energy: -347.916 Base-Backbone interact. energy: 1.566 local terms energy: -372.288442 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -83.944 flat angles P-C4'-P energy: -54.208 tors. eta vs tors. theta energy: -102.345 Dist. restrs. and SS energy: 7.983 (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: 201 Temperature: 1.300000 Total energy: -1217.446194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.446194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.909695 (E_RNA) where: Base-Base interactions energy: -869.837 where: short stacking energy: -357.253 Base-Backbone interact. energy: 6.472 local terms energy: -368.545492 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -84.872 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -93.000 Dist. restrs. and SS energy: 14.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1040.878157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.878157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.856926 (E_RNA) where: Base-Base interactions energy: -740.585 where: short stacking energy: -302.697 Base-Backbone interact. energy: -2.013 local terms energy: -318.258663 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -50.968 tors. eta vs tors. theta energy: -77.912 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1656.788253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.788253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.469653 (E_RNA) where: Base-Base interactions energy: -1186.862 where: short stacking energy: -485.737 Base-Backbone interact. energy: -1.913 local terms energy: -468.694755 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -90.236 flat angles C4'-P-C4' energy: -101.031 flat angles P-C4'-P energy: -65.418 tors. eta vs tors. theta energy: -132.504 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1588.848204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.848204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.270883 (E_RNA) where: Base-Base interactions energy: -1136.436 where: short stacking energy: -464.203 Base-Backbone interact. energy: -1.445 local terms energy: -451.390424 where: bonds (distance) C4'-P energy: -75.808 bonds (distance) P-C4' energy: -84.260 flat angles C4'-P-C4' energy: -97.655 flat angles P-C4'-P energy: -59.122 tors. eta vs tors. theta energy: -134.545 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1511.357068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.357068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.664489 (E_RNA) where: Base-Base interactions energy: -1058.413 where: short stacking energy: -439.046 Base-Backbone interact. energy: -1.433 local terms energy: -453.818982 where: bonds (distance) C4'-P energy: -80.516 bonds (distance) P-C4' energy: -79.311 flat angles C4'-P-C4' energy: -99.369 flat angles P-C4'-P energy: -67.541 tors. eta vs tors. theta energy: -127.082 Dist. restrs. and SS energy: 2.307 (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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1529.957569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.957569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.220054 (E_RNA) where: Base-Base interactions energy: -1085.176 where: short stacking energy: -451.967 Base-Backbone interact. energy: -0.969 local terms energy: -445.074756 where: bonds (distance) C4'-P energy: -76.755 bonds (distance) P-C4' energy: -80.334 flat angles C4'-P-C4' energy: -95.274 flat angles P-C4'-P energy: -63.382 tors. eta vs tors. theta energy: -129.330 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1408.900352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.900352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.797861 (E_RNA) where: Base-Base interactions energy: -984.097 where: short stacking energy: -389.899 Base-Backbone interact. energy: 2.056 local terms energy: -429.756389 where: bonds (distance) C4'-P energy: -77.444 bonds (distance) P-C4' energy: -85.721 flat angles C4'-P-C4' energy: -87.614 flat angles P-C4'-P energy: -60.516 tors. eta vs tors. theta energy: -118.461 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1295.937526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.937526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.847465 (E_RNA) where: Base-Base interactions energy: -930.844 where: short stacking energy: -386.464 Base-Backbone interact. energy: -2.715 local terms energy: -371.288250 where: bonds (distance) C4'-P energy: -59.294 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -108.808 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1268.336412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.336412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.275730 (E_RNA) where: Base-Base interactions energy: -910.832 where: short stacking energy: -371.566 Base-Backbone interact. energy: -0.061 local terms energy: -368.383293 where: bonds (distance) C4'-P energy: -68.841 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -54.527 tors. eta vs tors. theta energy: -95.979 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1230.526662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.526662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.330720 (E_RNA) where: Base-Base interactions energy: -879.382 where: short stacking energy: -336.709 Base-Backbone interact. energy: -3.287 local terms energy: -357.660985 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -78.760 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: 9.804 (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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1205.064509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.064509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.153291 (E_RNA) where: Base-Base interactions energy: -857.377 where: short stacking energy: -357.863 Base-Backbone interact. energy: -2.240 local terms energy: -363.536619 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -76.006 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -105.199 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1079.820439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.820439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.164929 (E_RNA) where: Base-Base interactions energy: -784.877 where: short stacking energy: -324.676 Base-Backbone interact. energy: 0.169 local terms energy: -322.456473 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -84.908 Dist. restrs. and SS energy: 27.344 (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: 203 Temperature: 0.900000 Total energy: -1650.578726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.578726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.598164 (E_RNA) where: Base-Base interactions energy: -1176.301 where: short stacking energy: -460.957 Base-Backbone interact. energy: -1.159 local terms energy: -474.138283 where: bonds (distance) C4'-P energy: -91.113 bonds (distance) P-C4' energy: -78.341 flat angles C4'-P-C4' energy: -95.171 flat angles P-C4'-P energy: -79.393 tors. eta vs tors. theta energy: -130.121 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1601.456048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.456048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.788557 (E_RNA) where: Base-Base interactions energy: -1143.649 where: short stacking energy: -463.150 Base-Backbone interact. energy: 1.723 local terms energy: -460.863302 where: bonds (distance) C4'-P energy: -84.667 bonds (distance) P-C4' energy: -75.863 flat angles C4'-P-C4' energy: -107.938 flat angles P-C4'-P energy: -65.661 tors. eta vs tors. theta energy: -126.734 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1523.700651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.700651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.620932 (E_RNA) where: Base-Base interactions energy: -1085.436 where: short stacking energy: -447.763 Base-Backbone interact. energy: -2.374 local terms energy: -439.811045 where: bonds (distance) C4'-P energy: -89.244 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -91.668 flat angles P-C4'-P energy: -61.322 tors. eta vs tors. theta energy: -129.726 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1540.068013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.068013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.542717 (E_RNA) where: Base-Base interactions energy: -1110.422 where: short stacking energy: -462.115 Base-Backbone interact. energy: 5.275 local terms energy: -436.395286 where: bonds (distance) C4'-P energy: -72.213 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -91.382 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -132.723 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1417.868280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.868280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.965548 (E_RNA) where: Base-Base interactions energy: -1007.635 where: short stacking energy: -394.865 Base-Backbone interact. energy: 4.826 local terms energy: -418.156988 where: bonds (distance) C4'-P energy: -77.386 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -95.187 flat angles P-C4'-P energy: -63.257 tors. eta vs tors. theta energy: -112.016 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1320.450646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.450646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.900060 (E_RNA) where: Base-Base interactions energy: -939.458 where: short stacking energy: -374.560 Base-Backbone interact. energy: -3.533 local terms energy: -390.909249 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -90.861 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -100.586 Dist. restrs. and SS energy: 13.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1287.577902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.577902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.654076 (E_RNA) where: Base-Base interactions energy: -927.157 where: short stacking energy: -398.625 Base-Backbone interact. energy: 4.655 local terms energy: -375.152049 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -75.437 flat angles C4'-P-C4' energy: -80.603 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -109.393 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1202.429957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.429957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.870271 (E_RNA) where: Base-Base interactions energy: -857.253 where: short stacking energy: -353.969 Base-Backbone interact. energy: 3.821 local terms energy: -362.437956 where: bonds (distance) C4'-P energy: -67.066 bonds (distance) P-C4' energy: -83.658 flat angles C4'-P-C4' energy: -74.885 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -88.487 Dist. restrs. and SS energy: 13.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1136.356642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.356642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.131158 (E_RNA) where: Base-Base interactions energy: -814.403 where: short stacking energy: -329.808 Base-Backbone interact. energy: 1.454 local terms energy: -343.182104 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -94.946 Dist. restrs. and SS energy: 19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1043.637174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.637174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.713255 (E_RNA) where: Base-Base interactions energy: -751.111 where: short stacking energy: -308.423 Base-Backbone interact. energy: -2.339 local terms energy: -316.263161 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -67.223 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 26.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1624.855593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.855593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.199523 (E_RNA) where: Base-Base interactions energy: -1151.190 where: short stacking energy: -469.147 Base-Backbone interact. energy: 0.057 local terms energy: -475.066935 where: bonds (distance) C4'-P energy: -89.523 bonds (distance) P-C4' energy: -88.778 flat angles C4'-P-C4' energy: -92.234 flat angles P-C4'-P energy: -65.628 tors. eta vs tors. theta energy: -138.904 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1601.214902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.214902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.547553 (E_RNA) where: Base-Base interactions energy: -1159.316 where: short stacking energy: -460.491 Base-Backbone interact. energy: -0.674 local terms energy: -442.557605 where: bonds (distance) C4'-P energy: -81.193 bonds (distance) P-C4' energy: -83.767 flat angles C4'-P-C4' energy: -91.543 flat angles P-C4'-P energy: -58.631 tors. eta vs tors. theta energy: -127.424 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1563.039477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.039477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.342443 (E_RNA) where: Base-Base interactions energy: -1114.115 where: short stacking energy: -458.664 Base-Backbone interact. energy: 8.715 local terms energy: -458.942595 where: bonds (distance) C4'-P energy: -84.201 bonds (distance) P-C4' energy: -77.344 flat angles C4'-P-C4' energy: -95.517 flat angles P-C4'-P energy: -62.773 tors. eta vs tors. theta energy: -139.108 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1470.831874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.831874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.172251 (E_RNA) where: Base-Base interactions energy: -1045.762 where: short stacking energy: -439.517 Base-Backbone interact. energy: -0.899 local terms energy: -426.511693 where: bonds (distance) C4'-P energy: -87.353 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -92.902 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -123.948 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1414.737016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.737016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.972360 (E_RNA) where: Base-Base interactions energy: -1009.592 where: short stacking energy: -416.711 Base-Backbone interact. energy: 0.002 local terms energy: -410.382142 where: bonds (distance) C4'-P energy: -83.963 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -91.047 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -120.919 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1302.167914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.167914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.223131 (E_RNA) where: Base-Base interactions energy: -908.616 where: short stacking energy: -383.828 Base-Backbone interact. energy: -2.048 local terms energy: -400.559155 where: bonds (distance) C4'-P energy: -81.996 bonds (distance) P-C4' energy: -78.031 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -113.625 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1262.856809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.856809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.070993 (E_RNA) where: Base-Base interactions energy: -907.786 where: short stacking energy: -369.034 Base-Backbone interact. energy: 2.969 local terms energy: -376.253396 where: bonds (distance) C4'-P energy: -78.206 bonds (distance) P-C4' energy: -76.399 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -91.956 Dist. restrs. and SS energy: 18.214 (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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1194.013540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.013540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.758158 (E_RNA) where: Base-Base interactions energy: -842.894 where: short stacking energy: -349.204 Base-Backbone interact. energy: -1.415 local terms energy: -364.449111 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -63.863 tors. eta vs tors. theta energy: -93.460 Dist. restrs. and SS energy: 14.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1140.109890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.109890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.280035 (E_RNA) where: Base-Base interactions energy: -844.960 where: short stacking energy: -331.019 Base-Backbone interact. energy: 5.991 local terms energy: -320.311152 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -73.268 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -79.436 Dist. restrs. and SS energy: 19.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1061.049197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.049197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.754396 (E_RNA) where: Base-Base interactions energy: -774.652 where: short stacking energy: -303.684 Base-Backbone interact. energy: -2.817 local terms energy: -306.285403 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -70.956 Dist. restrs. and SS energy: 22.705 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1625.380515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.380515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.158610 (E_RNA) where: Base-Base interactions energy: -1161.626 where: short stacking energy: -491.867 Base-Backbone interact. energy: -2.157 local terms energy: -462.375501 where: bonds (distance) C4'-P energy: -85.738 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -96.528 flat angles P-C4'-P energy: -74.506 tors. eta vs tors. theta energy: -144.319 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1604.009600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.009600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.657323 (E_RNA) where: Base-Base interactions energy: -1135.763 where: short stacking energy: -452.150 Base-Backbone interact. energy: -1.620 local terms energy: -467.274917 where: bonds (distance) C4'-P energy: -82.845 bonds (distance) P-C4' energy: -85.282 flat angles C4'-P-C4' energy: -96.546 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -135.877 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1555.551944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.551944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.042153 (E_RNA) where: Base-Base interactions energy: -1092.846 where: short stacking energy: -451.734 Base-Backbone interact. energy: 0.048 local terms energy: -464.243776 where: bonds (distance) C4'-P energy: -84.656 bonds (distance) P-C4' energy: -75.465 flat angles C4'-P-C4' energy: -94.644 flat angles P-C4'-P energy: -69.132 tors. eta vs tors. theta energy: -140.346 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1496.701751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.701751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.552912 (E_RNA) where: Base-Base interactions energy: -1051.503 where: short stacking energy: -445.219 Base-Backbone interact. energy: -2.012 local terms energy: -447.037829 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -79.159 flat angles C4'-P-C4' energy: -95.089 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -135.568 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1409.610423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.610423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.148954 (E_RNA) where: Base-Base interactions energy: -1006.547 where: short stacking energy: -404.624 Base-Backbone interact. energy: 1.805 local terms energy: -409.406285 where: bonds (distance) C4'-P energy: -69.896 bonds (distance) P-C4' energy: -74.446 flat angles C4'-P-C4' energy: -94.527 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -113.537 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1320.292901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.292901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.580878 (E_RNA) where: Base-Base interactions energy: -956.340 where: short stacking energy: -396.952 Base-Backbone interact. energy: 12.331 local terms energy: -385.571643 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -73.506 flat angles C4'-P-C4' energy: -80.198 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: 9.288 (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: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1290.861868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.861868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.350539 (E_RNA) where: Base-Base interactions energy: -897.122 where: short stacking energy: -363.898 Base-Backbone interact. energy: -2.721 local terms energy: -400.507338 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -84.579 flat angles C4'-P-C4' energy: -83.864 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -111.022 Dist. restrs. and SS energy: 9.489 (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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1190.489584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.489584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.615567 (E_RNA) where: Base-Base interactions energy: -834.545 where: short stacking energy: -341.518 Base-Backbone interact. energy: -1.954 local terms energy: -368.116538 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -57.889 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: 14.126 (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: 205 Temperature: 1.300000 Total energy: -1145.627162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.627162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.915593 (E_RNA) where: Base-Base interactions energy: -833.605 where: short stacking energy: -339.946 Base-Backbone interact. energy: 0.595 local terms energy: -326.904968 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -51.656 tors. eta vs tors. theta energy: -90.173 Dist. restrs. and SS energy: 14.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1050.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.057088 (E_RNA) where: Base-Base interactions energy: -722.597 where: short stacking energy: -295.762 Base-Backbone interact. energy: 4.046 local terms energy: -353.505902 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -87.087 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: 21.168 (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: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1647.607755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.607755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.949036 (E_RNA) where: Base-Base interactions energy: -1163.903 where: short stacking energy: -475.539 Base-Backbone interact. energy: 3.660 local terms energy: -488.705293 where: bonds (distance) C4'-P energy: -84.436 bonds (distance) P-C4' energy: -90.207 flat angles C4'-P-C4' energy: -100.969 flat angles P-C4'-P energy: -68.784 tors. eta vs tors. theta energy: -144.310 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: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1606.144197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.144197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.301495 (E_RNA) where: Base-Base interactions energy: -1145.505 where: short stacking energy: -475.446 Base-Backbone interact. energy: 0.724 local terms energy: -462.520344 where: bonds (distance) C4'-P energy: -88.359 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -98.956 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -132.354 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1565.434859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.434859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.057545 (E_RNA) where: Base-Base interactions energy: -1110.604 where: short stacking energy: -468.552 Base-Backbone interact. energy: 2.521 local terms energy: -458.974067 where: bonds (distance) C4'-P energy: -65.821 bonds (distance) P-C4' energy: -87.012 flat angles C4'-P-C4' energy: -98.656 flat angles P-C4'-P energy: -67.077 tors. eta vs tors. theta energy: -140.408 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1478.540214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.540214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.355183 (E_RNA) where: Base-Base interactions energy: -1059.254 where: short stacking energy: -438.564 Base-Backbone interact. energy: -1.399 local terms energy: -422.701436 where: bonds (distance) C4'-P energy: -75.541 bonds (distance) P-C4' energy: -81.824 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -121.251 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1406.685048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.685048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.700335 (E_RNA) where: Base-Base interactions energy: -1014.083 where: short stacking energy: -401.462 Base-Backbone interact. energy: 9.273 local terms energy: -406.890187 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -72.418 flat angles C4'-P-C4' energy: -97.331 flat angles P-C4'-P energy: -62.878 tors. eta vs tors. theta energy: -115.233 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1337.411017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.411017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.700523 (E_RNA) where: Base-Base interactions energy: -968.678 where: short stacking energy: -395.000 Base-Backbone interact. energy: 6.486 local terms energy: -394.508885 where: bonds (distance) C4'-P energy: -74.320 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -70.602 tors. eta vs tors. theta energy: -105.443 Dist. restrs. and SS energy: 19.290 (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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1258.800219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.800219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.691306 (E_RNA) where: Base-Base interactions energy: -885.232 where: short stacking energy: -365.309 Base-Backbone interact. energy: -1.867 local terms energy: -389.592467 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -101.203 Dist. restrs. and SS energy: 17.891 (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: 206 Temperature: 1.250000 Total energy: -1204.444173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.444173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.513220 (E_RNA) where: Base-Base interactions energy: -859.400 where: short stacking energy: -347.570 Base-Backbone interact. energy: -2.272 local terms energy: -351.841432 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -82.523 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -97.378 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1112.376820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.376820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.652665 (E_RNA) where: Base-Base interactions energy: -797.290 where: short stacking energy: -349.546 Base-Backbone interact. energy: -0.447 local terms energy: -339.915849 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -83.449 flat angles C4'-P-C4' energy: -73.216 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -79.803 Dist. restrs. and SS energy: 25.276 (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: 206 Temperature: 1.350000 Total energy: -1102.488714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.488714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.161660 (E_RNA) where: Base-Base interactions energy: -807.802 where: short stacking energy: -323.108 Base-Backbone interact. energy: -2.645 local terms energy: -313.714791 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -89.222 Dist. restrs. and SS energy: 21.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1656.648969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.648969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.065313 (E_RNA) where: Base-Base interactions energy: -1167.427 where: short stacking energy: -486.077 Base-Backbone interact. energy: 0.088 local terms energy: -490.726131 where: bonds (distance) C4'-P energy: -78.598 bonds (distance) P-C4' energy: -92.604 flat angles C4'-P-C4' energy: -102.933 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -148.589 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1610.826921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.826921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.689681 (E_RNA) where: Base-Base interactions energy: -1133.653 where: short stacking energy: -472.209 Base-Backbone interact. energy: 1.741 local terms energy: -479.777604 where: bonds (distance) C4'-P energy: -87.131 bonds (distance) P-C4' energy: -93.597 flat angles C4'-P-C4' energy: -91.729 flat angles P-C4'-P energy: -65.620 tors. eta vs tors. theta energy: -141.701 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1553.076445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.076445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.018564 (E_RNA) where: Base-Base interactions energy: -1105.918 where: short stacking energy: -465.338 Base-Backbone interact. energy: 2.050 local terms energy: -450.150444 where: bonds (distance) C4'-P energy: -75.731 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -99.522 flat angles P-C4'-P energy: -66.152 tors. eta vs tors. theta energy: -128.756 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1481.203791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.203791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.706567 (E_RNA) where: Base-Base interactions energy: -1053.774 where: short stacking energy: -445.857 Base-Backbone interact. energy: 1.206 local terms energy: -432.138546 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -77.154 flat angles C4'-P-C4' energy: -93.464 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -136.915 Dist. restrs. and SS energy: 3.503 (S_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: 207 Temperature: 1.100000 Total energy: -1420.007496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.007496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.439183 (E_RNA) where: Base-Base interactions energy: -1011.682 where: short stacking energy: -430.792 Base-Backbone interact. energy: 0.930 local terms energy: -414.687320 where: bonds (distance) C4'-P energy: -79.474 bonds (distance) P-C4' energy: -79.947 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1315.258140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.258140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.190786 (E_RNA) where: Base-Base interactions energy: -940.758 where: short stacking energy: -387.618 Base-Backbone interact. energy: 0.045 local terms energy: -393.476876 where: bonds (distance) C4'-P energy: -78.184 bonds (distance) P-C4' energy: -84.319 flat angles C4'-P-C4' energy: -82.920 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -104.162 Dist. restrs. and SS energy: 18.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1315.533734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.533734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.788385 (E_RNA) where: Base-Base interactions energy: -944.247 where: short stacking energy: -397.659 Base-Backbone interact. energy: -0.802 local terms energy: -387.738623 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -70.441 flat angles C4'-P-C4' energy: -83.726 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -114.050 Dist. restrs. and SS energy: 17.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1126.438716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.438716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.618462 (E_RNA) where: Base-Base interactions energy: -819.506 where: short stacking energy: -347.697 Base-Backbone interact. energy: 0.401 local terms energy: -332.513920 where: bonds (distance) C4'-P energy: -73.609 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: 25.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1148.867461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.867461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.976214 (E_RNA) where: Base-Base interactions energy: -820.409 where: short stacking energy: -352.329 Base-Backbone interact. energy: -3.867 local terms energy: -342.700135 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -65.869 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: 18.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1123.490692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.490692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.489518 (E_RNA) where: Base-Base interactions energy: -806.932 where: short stacking energy: -346.427 Base-Backbone interact. energy: 3.351 local terms energy: -340.908936 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -72.452 flat angles C4'-P-C4' energy: -76.578 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -86.215 Dist. restrs. and SS energy: 20.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1620.754583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.754583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.965582 (E_RNA) where: Base-Base interactions energy: -1159.891 where: short stacking energy: -487.996 Base-Backbone interact. energy: -0.321 local terms energy: -461.753264 where: bonds (distance) C4'-P energy: -85.626 bonds (distance) P-C4' energy: -70.727 flat angles C4'-P-C4' energy: -96.195 flat angles P-C4'-P energy: -66.113 tors. eta vs tors. theta energy: -143.094 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1638.016484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.016484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.216536 (E_RNA) where: Base-Base interactions energy: -1153.075 where: short stacking energy: -476.205 Base-Backbone interact. energy: -2.097 local terms energy: -484.044683 where: bonds (distance) C4'-P energy: -89.249 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -96.521 flat angles P-C4'-P energy: -68.895 tors. eta vs tors. theta energy: -140.275 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1565.573802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.573802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.232781 (E_RNA) where: Base-Base interactions energy: -1092.038 where: short stacking energy: -456.477 Base-Backbone interact. energy: -3.197 local terms energy: -471.997751 where: bonds (distance) C4'-P energy: -72.217 bonds (distance) P-C4' energy: -86.196 flat angles C4'-P-C4' energy: -101.488 flat angles P-C4'-P energy: -73.526 tors. eta vs tors. theta energy: -138.570 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: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1488.091428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.091428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.207498 (E_RNA) where: Base-Base interactions energy: -1049.591 where: short stacking energy: -432.116 Base-Backbone interact. energy: 0.248 local terms energy: -441.864341 where: bonds (distance) C4'-P energy: -84.535 bonds (distance) P-C4' energy: -82.918 flat angles C4'-P-C4' energy: -87.538 flat angles P-C4'-P energy: -64.661 tors. eta vs tors. theta energy: -122.213 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1390.302360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.302360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.688617 (E_RNA) where: Base-Base interactions energy: -982.959 where: short stacking energy: -397.788 Base-Backbone interact. energy: 2.069 local terms energy: -419.799261 where: bonds (distance) C4'-P energy: -72.412 bonds (distance) P-C4' energy: -81.994 flat angles C4'-P-C4' energy: -97.068 flat angles P-C4'-P energy: -66.381 tors. eta vs tors. theta energy: -101.944 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1312.655675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.655675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.685415 (E_RNA) where: Base-Base interactions energy: -926.446 where: short stacking energy: -382.521 Base-Backbone interact. energy: 0.466 local terms energy: -401.705647 where: bonds (distance) C4'-P energy: -68.573 bonds (distance) P-C4' energy: -76.081 flat angles C4'-P-C4' energy: -89.887 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -118.402 Dist. restrs. and SS energy: 15.030 (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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1304.838722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.838722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.430290 (E_RNA) where: Base-Base interactions energy: -932.689 where: short stacking energy: -387.546 Base-Backbone interact. energy: -1.697 local terms energy: -380.044993 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -92.604 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -103.631 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1180.658702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.658702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.068654 (E_RNA) where: Base-Base interactions energy: -822.523 where: short stacking energy: -335.947 Base-Backbone interact. energy: -0.169 local terms energy: -380.376444 where: bonds (distance) C4'-P energy: -69.727 bonds (distance) P-C4' energy: -83.058 flat angles C4'-P-C4' energy: -74.461 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: 22.410 (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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1174.401848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.401848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.697531 (E_RNA) where: Base-Base interactions energy: -821.451 where: short stacking energy: -329.427 Base-Backbone interact. energy: -2.154 local terms energy: -365.091838 where: bonds (distance) C4'-P energy: -69.982 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -93.512 Dist. restrs. and SS energy: 14.296 (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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1076.875176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.875176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.667937 (E_RNA) where: Base-Base interactions energy: -776.043 where: short stacking energy: -314.747 Base-Backbone interact. energy: 6.221 local terms energy: -328.845626 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -75.077 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: 21.793 (S_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: 209 Temperature: 0.900000 Total energy: -1626.969100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.969100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.589392 (E_RNA) where: Base-Base interactions energy: -1150.995 where: short stacking energy: -494.604 Base-Backbone interact. energy: -0.345 local terms energy: -477.249733 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -85.902 flat angles C4'-P-C4' energy: -100.311 flat angles P-C4'-P energy: -68.742 tors. eta vs tors. theta energy: -137.974 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: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1617.556358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.556358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.300656 (E_RNA) where: Base-Base interactions energy: -1152.180 where: short stacking energy: -484.302 Base-Backbone interact. energy: 3.532 local terms energy: -470.652649 where: bonds (distance) C4'-P energy: -76.139 bonds (distance) P-C4' energy: -87.768 flat angles C4'-P-C4' energy: -105.440 flat angles P-C4'-P energy: -60.748 tors. eta vs tors. theta energy: -140.556 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1560.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.302459 (E_RNA) where: Base-Base interactions energy: -1130.383 where: short stacking energy: -468.205 Base-Backbone interact. energy: 3.214 local terms energy: -434.133074 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -72.575 flat angles C4'-P-C4' energy: -94.488 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -136.162 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1493.068406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.068406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.592295 (E_RNA) where: Base-Base interactions energy: -1062.757 where: short stacking energy: -444.680 Base-Backbone interact. energy: 0.841 local terms energy: -433.676702 where: bonds (distance) C4'-P energy: -85.262 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -82.130 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -120.713 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1393.912727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.912727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.688235 (E_RNA) where: Base-Base interactions energy: -1000.395 where: short stacking energy: -405.010 Base-Backbone interact. energy: 3.655 local terms energy: -403.948270 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -89.441 flat angles C4'-P-C4' energy: -96.232 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -110.585 Dist. restrs. and SS energy: 6.776 (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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1331.584242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.030842 (E_RNA) where: Base-Base interactions energy: -929.577 where: short stacking energy: -386.459 Base-Backbone interact. energy: 3.251 local terms energy: -418.705239 where: bonds (distance) C4'-P energy: -75.062 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -95.168 flat angles P-C4'-P energy: -60.244 tors. eta vs tors. theta energy: -118.387 Dist. restrs. and SS energy: 13.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1268.200852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.200852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.108745 (E_RNA) where: Base-Base interactions energy: -907.037 where: short stacking energy: -365.456 Base-Backbone interact. energy: -1.327 local terms energy: -375.744782 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -87.722 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -94.342 Dist. restrs. and SS energy: 15.908 (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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1200.006385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.006385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.652019 (E_RNA) where: Base-Base interactions energy: -834.166 where: short stacking energy: -340.550 Base-Backbone interact. energy: 1.386 local terms energy: -379.871518 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -88.263 Dist. restrs. and SS energy: 12.646 (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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1133.179555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.179555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.697514 (E_RNA) where: Base-Base interactions energy: -790.604 where: short stacking energy: -315.494 Base-Backbone interact. energy: 0.255 local terms energy: -365.348566 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -79.240 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -92.636 Dist. restrs. and SS energy: 22.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1125.659469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.659469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.403356 (E_RNA) where: Base-Base interactions energy: -833.481 where: short stacking energy: -336.208 Base-Backbone interact. energy: 6.375 local terms energy: -313.297487 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: 14.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1637.073091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.073091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.909293 (E_RNA) where: Base-Base interactions energy: -1161.559 where: short stacking energy: -481.634 Base-Backbone interact. energy: 0.873 local terms energy: -477.222955 where: bonds (distance) C4'-P energy: -85.006 bonds (distance) P-C4' energy: -84.657 flat angles C4'-P-C4' energy: -94.258 flat angles P-C4'-P energy: -76.457 tors. eta vs tors. theta energy: -136.844 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1602.640648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.640648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.494001 (E_RNA) where: Base-Base interactions energy: -1147.803 where: short stacking energy: -458.755 Base-Backbone interact. energy: -0.634 local terms energy: -455.057290 where: bonds (distance) C4'-P energy: -84.367 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -96.667 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -133.013 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1569.695271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.695271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.206469 (E_RNA) where: Base-Base interactions energy: -1112.117 where: short stacking energy: -464.615 Base-Backbone interact. energy: -1.355 local terms energy: -457.734069 where: bonds (distance) C4'-P energy: -81.249 bonds (distance) P-C4' energy: -76.739 flat angles C4'-P-C4' energy: -96.467 flat angles P-C4'-P energy: -66.479 tors. eta vs tors. theta energy: -136.800 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1474.830021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.830021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.453574 (E_RNA) where: Base-Base interactions energy: -1054.743 where: short stacking energy: -429.770 Base-Backbone interact. energy: -0.759 local terms energy: -421.951226 where: bonds (distance) C4'-P energy: -77.564 bonds (distance) P-C4' energy: -72.454 flat angles C4'-P-C4' energy: -83.365 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -132.078 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1414.226303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.226303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.602605 (E_RNA) where: Base-Base interactions energy: -1005.273 where: short stacking energy: -405.756 Base-Backbone interact. energy: 5.812 local terms energy: -418.141997 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -90.998 flat angles P-C4'-P energy: -58.723 tors. eta vs tors. theta energy: -115.444 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: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1309.041207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.041207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.193188 (E_RNA) where: Base-Base interactions energy: -946.555 where: short stacking energy: -379.830 Base-Backbone interact. energy: 1.268 local terms energy: -374.905842 where: bonds (distance) C4'-P energy: -74.845 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -75.632 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -107.566 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1244.271121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.271121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.581453 (E_RNA) where: Base-Base interactions energy: -883.643 where: short stacking energy: -364.397 Base-Backbone interact. energy: -1.437 local terms energy: -369.501430 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -80.287 flat angles P-C4'-P energy: -59.893 tors. eta vs tors. theta energy: -95.649 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1252.891315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.891315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.521366 (E_RNA) where: Base-Base interactions energy: -900.800 where: short stacking energy: -366.273 Base-Backbone interact. energy: 1.857 local terms energy: -371.577539 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -80.420 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 17.630 (S_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: 210 Temperature: 1.300000 Total energy: -1117.038131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.038131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.270387 (E_RNA) where: Base-Base interactions energy: -792.293 where: short stacking energy: -321.141 Base-Backbone interact. energy: 0.044 local terms energy: -341.021392 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -79.572 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -91.747 Dist. restrs. and SS energy: 16.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1095.796153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.796153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.763715 (E_RNA) where: Base-Base interactions energy: -788.174 where: short stacking energy: -320.737 Base-Backbone interact. energy: -2.357 local terms energy: -325.232623 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -82.463 Dist. restrs. and SS energy: 19.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1649.892376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.892376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.634965 (E_RNA) where: Base-Base interactions energy: -1183.212 where: short stacking energy: -494.051 Base-Backbone interact. energy: -1.631 local terms energy: -465.791983 where: bonds (distance) C4'-P energy: -81.130 bonds (distance) P-C4' energy: -82.838 flat angles C4'-P-C4' energy: -100.192 flat angles P-C4'-P energy: -59.219 tors. eta vs tors. theta energy: -142.413 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: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1583.005662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.005662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.856333 (E_RNA) where: Base-Base interactions energy: -1116.478 where: short stacking energy: -460.036 Base-Backbone interact. energy: -3.009 local terms energy: -464.369230 where: bonds (distance) C4'-P energy: -75.487 bonds (distance) P-C4' energy: -82.484 flat angles C4'-P-C4' energy: -98.911 flat angles P-C4'-P energy: -71.564 tors. eta vs tors. theta energy: -135.923 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1558.385948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.385948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.398048 (E_RNA) where: Base-Base interactions energy: -1115.245 where: short stacking energy: -473.268 Base-Backbone interact. energy: -0.384 local terms energy: -443.769100 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -88.568 flat angles P-C4'-P energy: -67.212 tors. eta vs tors. theta energy: -141.076 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1504.322347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.322347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.077316 (E_RNA) where: Base-Base interactions energy: -1064.117 where: short stacking energy: -440.945 Base-Backbone interact. energy: -4.303 local terms energy: -438.657711 where: bonds (distance) C4'-P energy: -80.661 bonds (distance) P-C4' energy: -88.545 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -121.195 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1447.470398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.470398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.762078 (E_RNA) where: Base-Base interactions energy: -1036.040 where: short stacking energy: -416.675 Base-Backbone interact. energy: 0.742 local terms energy: -416.464777 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -80.464 flat angles C4'-P-C4' energy: -92.399 flat angles P-C4'-P energy: -67.987 tors. eta vs tors. theta energy: -113.029 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1323.009653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.009653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.716134 (E_RNA) where: Base-Base interactions energy: -926.425 where: short stacking energy: -393.431 Base-Backbone interact. energy: 3.865 local terms energy: -422.155541 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -76.689 flat angles C4'-P-C4' energy: -97.575 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -118.819 Dist. restrs. and SS energy: 21.706 (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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1211.729457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.729457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.847412 (E_RNA) where: Base-Base interactions energy: -850.403 where: short stacking energy: -355.827 Base-Backbone interact. energy: -1.630 local terms energy: -375.814403 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -83.188 flat angles P-C4'-P energy: -59.070 tors. eta vs tors. theta energy: -91.737 Dist. restrs. and SS energy: 16.118 (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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1234.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.310494 (E_RNA) where: Base-Base interactions energy: -883.347 where: short stacking energy: -368.886 Base-Backbone interact. energy: 0.286 local terms energy: -361.249843 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -80.559 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -101.130 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1169.650256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.650256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.227555 (E_RNA) where: Base-Base interactions energy: -863.560 where: short stacking energy: -350.276 Base-Backbone interact. energy: 0.226 local terms energy: -313.893388 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -95.694 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1056.664516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.664516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.331535 (E_RNA) where: Base-Base interactions energy: -758.274 where: short stacking energy: -300.455 Base-Backbone interact. energy: -2.022 local terms energy: -321.035740 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -73.864 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: 24.667 (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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1647.642690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.642690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.824492 (E_RNA) where: Base-Base interactions energy: -1162.355 where: short stacking energy: -478.614 Base-Backbone interact. energy: 3.411 local terms energy: -489.879950 where: bonds (distance) C4'-P energy: -92.904 bonds (distance) P-C4' energy: -86.533 flat angles C4'-P-C4' energy: -94.751 flat angles P-C4'-P energy: -72.217 tors. eta vs tors. theta energy: -143.475 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1583.565766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.565766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.373127 (E_RNA) where: Base-Base interactions energy: -1127.298 where: short stacking energy: -469.445 Base-Backbone interact. energy: -0.484 local terms energy: -457.590427 where: bonds (distance) C4'-P energy: -77.595 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -103.926 flat angles P-C4'-P energy: -64.979 tors. eta vs tors. theta energy: -137.190 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: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1544.149138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.149138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.313709 (E_RNA) where: Base-Base interactions energy: -1115.122 where: short stacking energy: -455.214 Base-Backbone interact. energy: 5.277 local terms energy: -435.468906 where: bonds (distance) C4'-P energy: -74.490 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -88.651 flat angles P-C4'-P energy: -72.594 tors. eta vs tors. theta energy: -129.627 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: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1494.579740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.579740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.159229 (E_RNA) where: Base-Base interactions energy: -1043.895 where: short stacking energy: -430.733 Base-Backbone interact. energy: -1.601 local terms energy: -452.663473 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -81.935 flat angles C4'-P-C4' energy: -88.670 flat angles P-C4'-P energy: -68.770 tors. eta vs tors. theta energy: -137.450 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1433.398683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.398683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.614061 (E_RNA) where: Base-Base interactions energy: -1017.008 where: short stacking energy: -416.997 Base-Backbone interact. energy: 4.058 local terms energy: -425.663613 where: bonds (distance) C4'-P energy: -77.439 bonds (distance) P-C4' energy: -79.287 flat angles C4'-P-C4' energy: -89.257 flat angles P-C4'-P energy: -66.152 tors. eta vs tors. theta energy: -113.530 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1317.219641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.219641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.920885 (E_RNA) where: Base-Base interactions energy: -934.788 where: short stacking energy: -400.735 Base-Backbone interact. energy: -1.695 local terms energy: -395.438047 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -91.754 flat angles C4'-P-C4' energy: -83.042 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -114.455 Dist. restrs. and SS energy: 14.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1251.551090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.551090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.901427 (E_RNA) where: Base-Base interactions energy: -898.168 where: short stacking energy: -363.301 Base-Backbone interact. energy: 4.087 local terms energy: -369.820476 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -81.616 flat angles P-C4'-P energy: -60.937 tors. eta vs tors. theta energy: -95.520 Dist. restrs. and SS energy: 12.350 (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: 212 Temperature: 1.250000 Total energy: -1186.116607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.116607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.518434 (E_RNA) where: Base-Base interactions energy: -832.956 where: short stacking energy: -340.608 Base-Backbone interact. energy: 0.964 local terms energy: -368.526513 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -59.369 tors. eta vs tors. theta energy: -95.252 Dist. restrs. and SS energy: 14.402 (S_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: 212 Temperature: 1.300000 Total energy: -1165.552945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.552945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.386829 (E_RNA) where: Base-Base interactions energy: -846.647 where: short stacking energy: -331.958 Base-Backbone interact. energy: 4.914 local terms energy: -333.652903 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -69.309 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -90.129 Dist. restrs. and SS energy: 9.834 (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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1026.228114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.228114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.980810 (E_RNA) where: Base-Base interactions energy: -720.770 where: short stacking energy: -300.013 Base-Backbone interact. energy: -3.428 local terms energy: -330.783101 where: bonds (distance) C4'-P energy: -76.137 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -75.001 Dist. restrs. and SS energy: 28.753 (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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1636.312952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.312952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.122181 (E_RNA) where: Base-Base interactions energy: -1181.934 where: short stacking energy: -478.782 Base-Backbone interact. energy: 6.353 local terms energy: -461.542032 where: bonds (distance) C4'-P energy: -78.963 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -91.004 flat angles P-C4'-P energy: -64.424 tors. eta vs tors. theta energy: -139.339 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1589.741742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.741742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.417990 (E_RNA) where: Base-Base interactions energy: -1122.798 where: short stacking energy: -474.435 Base-Backbone interact. energy: -2.076 local terms energy: -466.544630 where: bonds (distance) C4'-P energy: -83.063 bonds (distance) P-C4' energy: -82.587 flat angles C4'-P-C4' energy: -97.665 flat angles P-C4'-P energy: -71.126 tors. eta vs tors. theta energy: -132.103 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1573.618494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.618494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.476587 (E_RNA) where: Base-Base interactions energy: -1124.644 where: short stacking energy: -438.374 Base-Backbone interact. energy: -0.270 local terms energy: -449.562323 where: bonds (distance) C4'-P energy: -84.172 bonds (distance) P-C4' energy: -79.288 flat angles C4'-P-C4' energy: -95.478 flat angles P-C4'-P energy: -66.262 tors. eta vs tors. theta energy: -124.363 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1496.141122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.141122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.997608 (E_RNA) where: Base-Base interactions energy: -1059.081 where: short stacking energy: -428.203 Base-Backbone interact. energy: 3.747 local terms energy: -444.664310 where: bonds (distance) C4'-P energy: -75.214 bonds (distance) P-C4' energy: -85.596 flat angles C4'-P-C4' energy: -96.048 flat angles P-C4'-P energy: -56.173 tors. eta vs tors. theta energy: -131.632 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1417.653539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.653539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.391808 (E_RNA) where: Base-Base interactions energy: -1001.274 where: short stacking energy: -399.738 Base-Backbone interact. energy: 3.190 local terms energy: -425.307156 where: bonds (distance) C4'-P energy: -85.870 bonds (distance) P-C4' energy: -76.802 flat angles C4'-P-C4' energy: -98.134 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -113.102 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1288.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.325070 (E_RNA) where: Base-Base interactions energy: -930.962 where: short stacking energy: -391.603 Base-Backbone interact. energy: 5.965 local terms energy: -378.327900 where: bonds (distance) C4'-P energy: -70.291 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -82.807 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -110.452 Dist. restrs. and SS energy: 14.524 (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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1291.048404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.048404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.096399 (E_RNA) where: Base-Base interactions energy: -908.392 where: short stacking energy: -369.823 Base-Backbone interact. energy: -4.297 local terms energy: -385.407640 where: bonds (distance) C4'-P energy: -76.054 bonds (distance) P-C4' energy: -77.376 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -104.634 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1189.328622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.328622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.919865 (E_RNA) where: Base-Base interactions energy: -837.109 where: short stacking energy: -333.283 Base-Backbone interact. energy: -0.199 local terms energy: -365.611953 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -74.178 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -97.271 Dist. restrs. and SS energy: 13.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1202.768543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.768543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.541946 (E_RNA) where: Base-Base interactions energy: -857.826 where: short stacking energy: -322.978 Base-Backbone interact. energy: -0.766 local terms energy: -355.950395 where: bonds (distance) C4'-P energy: -66.098 bonds (distance) P-C4' energy: -83.642 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1027.198788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.198788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.633572 (E_RNA) where: Base-Base interactions energy: -736.650 where: short stacking energy: -298.075 Base-Backbone interact. energy: 0.641 local terms energy: -317.624503 where: bonds (distance) C4'-P energy: -75.034 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -70.122 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -70.993 Dist. restrs. and SS energy: 26.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1646.452130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.452130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.657241 (E_RNA) where: Base-Base interactions energy: -1156.653 where: short stacking energy: -479.319 Base-Backbone interact. energy: -3.304 local terms energy: -487.700271 where: bonds (distance) C4'-P energy: -86.861 bonds (distance) P-C4' energy: -88.425 flat angles C4'-P-C4' energy: -95.748 flat angles P-C4'-P energy: -68.683 tors. eta vs tors. theta energy: -147.983 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1608.274057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.274057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.425806 (E_RNA) where: Base-Base interactions energy: -1152.331 where: short stacking energy: -467.811 Base-Backbone interact. energy: 0.065 local terms energy: -457.159167 where: bonds (distance) C4'-P energy: -76.747 bonds (distance) P-C4' energy: -76.908 flat angles C4'-P-C4' energy: -97.832 flat angles P-C4'-P energy: -70.221 tors. eta vs tors. theta energy: -135.451 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1558.810270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.810270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.911578 (E_RNA) where: Base-Base interactions energy: -1111.899 where: short stacking energy: -452.091 Base-Backbone interact. energy: 0.032 local terms energy: -448.045363 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -77.970 flat angles C4'-P-C4' energy: -90.359 flat angles P-C4'-P energy: -69.991 tors. eta vs tors. theta energy: -131.219 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1503.282393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.282393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.012012 (E_RNA) where: Base-Base interactions energy: -1072.947 where: short stacking energy: -441.676 Base-Backbone interact. energy: 0.925 local terms energy: -432.990378 where: bonds (distance) C4'-P energy: -80.615 bonds (distance) P-C4' energy: -73.076 flat angles C4'-P-C4' energy: -85.219 flat angles P-C4'-P energy: -69.466 tors. eta vs tors. theta energy: -124.614 Dist. restrs. and SS energy: 1.730 (S_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: 214 Temperature: 1.100000 Total energy: -1407.477105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.477105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.340231 (E_RNA) where: Base-Base interactions energy: -1000.626 where: short stacking energy: -397.613 Base-Backbone interact. energy: 6.696 local terms energy: -418.410482 where: bonds (distance) C4'-P energy: -83.049 bonds (distance) P-C4' energy: -75.664 flat angles C4'-P-C4' energy: -90.270 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -111.488 Dist. restrs. and SS energy: 4.863 (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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1284.212880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.212880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.557591 (E_RNA) where: Base-Base interactions energy: -913.108 where: short stacking energy: -374.518 Base-Backbone interact. energy: -2.028 local terms energy: -385.421713 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -86.174 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -102.575 Dist. restrs. and SS energy: 16.345 (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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1255.854649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.854649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.480327 (E_RNA) where: Base-Base interactions energy: -901.789 where: short stacking energy: -365.539 Base-Backbone interact. energy: -2.859 local terms energy: -363.832356 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -71.900 flat angles C4'-P-C4' energy: -74.404 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -101.944 Dist. restrs. and SS energy: 12.626 (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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1183.601503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.601503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.850364 (E_RNA) where: Base-Base interactions energy: -825.257 where: short stacking energy: -327.595 Base-Backbone interact. energy: -0.393 local terms energy: -365.200551 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -81.855 flat angles C4'-P-C4' energy: -81.946 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -83.709 Dist. restrs. and SS energy: 7.249 (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: 214 Temperature: 1.300000 Total energy: -1162.504027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.504027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.470450 (E_RNA) where: Base-Base interactions energy: -842.753 where: short stacking energy: -346.289 Base-Backbone interact. energy: 0.557 local terms energy: -335.274980 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -73.341 flat angles C4'-P-C4' energy: -74.795 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: 14.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1107.047052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.047052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.900072 (E_RNA) where: Base-Base interactions energy: -773.489 where: short stacking energy: -324.037 Base-Backbone interact. energy: 1.225 local terms energy: -353.635734 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -77.583 flat angles C4'-P-C4' energy: -80.080 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -81.268 Dist. restrs. and SS energy: 18.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1629.203301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.203301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.299329 (E_RNA) where: Base-Base interactions energy: -1157.180 where: short stacking energy: -470.688 Base-Backbone interact. energy: -0.572 local terms energy: -472.546659 where: bonds (distance) C4'-P energy: -85.841 bonds (distance) P-C4' energy: -94.276 flat angles C4'-P-C4' energy: -93.978 flat angles P-C4'-P energy: -61.551 tors. eta vs tors. theta energy: -136.901 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1605.426603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.426603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.508231 (E_RNA) where: Base-Base interactions energy: -1144.042 where: short stacking energy: -481.609 Base-Backbone interact. energy: -2.256 local terms energy: -460.210090 where: bonds (distance) C4'-P energy: -76.254 bonds (distance) P-C4' energy: -87.044 flat angles C4'-P-C4' energy: -97.260 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -133.169 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1570.104613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.104613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.614140 (E_RNA) where: Base-Base interactions energy: -1126.904 where: short stacking energy: -481.626 Base-Backbone interact. energy: 8.102 local terms energy: -451.812036 where: bonds (distance) C4'-P energy: -84.118 bonds (distance) P-C4' energy: -75.343 flat angles C4'-P-C4' energy: -89.577 flat angles P-C4'-P energy: -69.968 tors. eta vs tors. theta energy: -132.807 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1486.181116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.181116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.175729 (E_RNA) where: Base-Base interactions energy: -1060.620 where: short stacking energy: -452.001 Base-Backbone interact. energy: -0.443 local terms energy: -429.112429 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -78.828 flat angles C4'-P-C4' energy: -90.933 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -137.963 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1430.685955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.685955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.266927 (E_RNA) where: Base-Base interactions energy: -1024.451 where: short stacking energy: -422.126 Base-Backbone interact. energy: -0.147 local terms energy: -413.669002 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -81.042 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -119.682 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1304.712168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.712168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.018384 (E_RNA) where: Base-Base interactions energy: -890.367 where: short stacking energy: -362.650 Base-Backbone interact. energy: -1.176 local terms energy: -426.475718 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -85.020 flat angles C4'-P-C4' energy: -86.053 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -106.956 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1322.441420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.441420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.056551 (E_RNA) where: Base-Base interactions energy: -951.902 where: short stacking energy: -411.746 Base-Backbone interact. energy: 4.099 local terms energy: -391.253776 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -75.855 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -112.639 Dist. restrs. and SS energy: 16.615 (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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1220.548735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.548735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.763270 (E_RNA) where: Base-Base interactions energy: -855.326 where: short stacking energy: -350.660 Base-Backbone interact. energy: 1.958 local terms energy: -378.395887 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -75.104 flat angles C4'-P-C4' energy: -86.217 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -105.134 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1126.130009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.130009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.875811 (E_RNA) where: Base-Base interactions energy: -808.260 where: short stacking energy: -330.633 Base-Backbone interact. energy: 1.593 local terms energy: -340.209495 where: bonds (distance) C4'-P energy: -76.094 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -83.355 Dist. restrs. and SS energy: 20.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1060.432703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.432703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.411079 (E_RNA) where: Base-Base interactions energy: -758.000 where: short stacking energy: -308.783 Base-Backbone interact. energy: -2.369 local terms energy: -325.042843 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -72.921 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -84.916 Dist. restrs. and SS energy: 24.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1644.043428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.043428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.630971 (E_RNA) where: Base-Base interactions energy: -1166.079 where: short stacking energy: -469.510 Base-Backbone interact. energy: -0.299 local terms energy: -479.252463 where: bonds (distance) C4'-P energy: -90.259 bonds (distance) P-C4' energy: -75.351 flat angles C4'-P-C4' energy: -101.226 flat angles P-C4'-P energy: -72.577 tors. eta vs tors. theta energy: -139.839 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1591.281207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.281207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.476732 (E_RNA) where: Base-Base interactions energy: -1131.549 where: short stacking energy: -464.526 Base-Backbone interact. energy: -1.487 local terms energy: -459.440553 where: bonds (distance) C4'-P energy: -76.793 bonds (distance) P-C4' energy: -81.996 flat angles C4'-P-C4' energy: -109.153 flat angles P-C4'-P energy: -62.378 tors. eta vs tors. theta energy: -129.121 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: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1566.895784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.895784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.004721 (E_RNA) where: Base-Base interactions energy: -1110.008 where: short stacking energy: -455.662 Base-Backbone interact. energy: 0.483 local terms energy: -458.479912 where: bonds (distance) C4'-P energy: -82.244 bonds (distance) P-C4' energy: -81.494 flat angles C4'-P-C4' energy: -93.113 flat angles P-C4'-P energy: -64.343 tors. eta vs tors. theta energy: -137.286 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1453.044565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.044565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.342674 (E_RNA) where: Base-Base interactions energy: -1050.856 where: short stacking energy: -426.510 Base-Backbone interact. energy: -2.683 local terms energy: -401.803262 where: bonds (distance) C4'-P energy: -70.295 bonds (distance) P-C4' energy: -81.335 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -119.150 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: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1436.931087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.931087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.011845 (E_RNA) where: Base-Base interactions energy: -1014.004 where: short stacking energy: -421.697 Base-Backbone interact. energy: 2.534 local terms energy: -430.541837 where: bonds (distance) C4'-P energy: -75.797 bonds (distance) P-C4' energy: -81.604 flat angles C4'-P-C4' energy: -87.155 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -124.377 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1322.792452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.792452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.667969 (E_RNA) where: Base-Base interactions energy: -936.987 where: short stacking energy: -367.548 Base-Backbone interact. energy: 0.536 local terms energy: -395.217204 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -75.511 flat angles C4'-P-C4' energy: -86.360 flat angles P-C4'-P energy: -59.464 tors. eta vs tors. theta energy: -108.721 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1228.638655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.638655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.955705 (E_RNA) where: Base-Base interactions energy: -869.034 where: short stacking energy: -366.588 Base-Backbone interact. energy: -1.228 local terms energy: -374.694177 where: bonds (distance) C4'-P energy: -69.653 bonds (distance) P-C4' energy: -77.062 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -107.709 Dist. restrs. and SS energy: 16.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1271.045461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.045461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.760106 (E_RNA) where: Base-Base interactions energy: -892.384 where: short stacking energy: -385.459 Base-Backbone interact. energy: 1.503 local terms energy: -391.879501 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -73.113 flat angles C4'-P-C4' energy: -77.410 flat angles P-C4'-P energy: -63.681 tors. eta vs tors. theta energy: -110.661 Dist. restrs. and SS energy: 11.715 (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: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1128.277525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.277525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.111404 (E_RNA) where: Base-Base interactions energy: -808.022 where: short stacking energy: -317.449 Base-Backbone interact. energy: -2.041 local terms energy: -330.048245 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -68.245 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -84.772 Dist. restrs. and SS energy: 11.834 (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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1039.469590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.469590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.145602 (E_RNA) where: Base-Base interactions energy: -738.735 where: short stacking energy: -298.036 Base-Backbone interact. energy: -0.139 local terms energy: -325.271134 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: 24.676 (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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1640.132292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.132292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.580731 (E_RNA) where: Base-Base interactions energy: -1167.380 where: short stacking energy: -472.775 Base-Backbone interact. energy: -1.062 local terms energy: -472.139121 where: bonds (distance) C4'-P energy: -82.544 bonds (distance) P-C4' energy: -86.242 flat angles C4'-P-C4' energy: -100.247 flat angles P-C4'-P energy: -64.827 tors. eta vs tors. theta energy: -138.279 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1603.098151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.098151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.881114 (E_RNA) where: Base-Base interactions energy: -1124.411 where: short stacking energy: -472.011 Base-Backbone interact. energy: -1.009 local terms energy: -478.460482 where: bonds (distance) C4'-P energy: -80.793 bonds (distance) P-C4' energy: -86.275 flat angles C4'-P-C4' energy: -101.902 flat angles P-C4'-P energy: -71.764 tors. eta vs tors. theta energy: -137.728 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1563.734849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.734849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.855646 (E_RNA) where: Base-Base interactions energy: -1113.476 where: short stacking energy: -467.656 Base-Backbone interact. energy: 0.059 local terms energy: -452.438610 where: bonds (distance) C4'-P energy: -76.375 bonds (distance) P-C4' energy: -76.340 flat angles C4'-P-C4' energy: -94.611 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -135.626 Dist. restrs. and SS energy: 2.121 (S_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: 217 Temperature: 1.050000 Total energy: -1477.891405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.891405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.310488 (E_RNA) where: Base-Base interactions energy: -1036.522 where: short stacking energy: -416.708 Base-Backbone interact. energy: 4.506 local terms energy: -448.294422 where: bonds (distance) C4'-P energy: -85.938 bonds (distance) P-C4' energy: -83.249 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -64.014 tors. eta vs tors. theta energy: -128.317 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1411.251727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.251727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.411537 (E_RNA) where: Base-Base interactions energy: -1010.523 where: short stacking energy: -402.531 Base-Backbone interact. energy: 2.954 local terms energy: -411.842890 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -86.652 flat angles C4'-P-C4' energy: -92.525 flat angles P-C4'-P energy: -56.406 tors. eta vs tors. theta energy: -114.798 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1310.027324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.027324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.893780 (E_RNA) where: Base-Base interactions energy: -930.278 where: short stacking energy: -391.896 Base-Backbone interact. energy: 1.458 local terms energy: -390.073464 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -70.888 flat angles C4'-P-C4' energy: -94.501 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -105.361 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1234.386056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.386056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.918372 (E_RNA) where: Base-Base interactions energy: -889.631 where: short stacking energy: -355.559 Base-Backbone interact. energy: 1.156 local terms energy: -353.443527 where: bonds (distance) C4'-P energy: -59.861 bonds (distance) P-C4' energy: -72.573 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -101.153 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1205.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.310983 (E_RNA) where: Base-Base interactions energy: -852.283 where: short stacking energy: -341.521 Base-Backbone interact. energy: -1.857 local terms energy: -363.170394 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -83.556 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -94.296 Dist. restrs. and SS energy: 12.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1123.095894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.095894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.051006 (E_RNA) where: Base-Base interactions energy: -764.948 where: short stacking energy: -317.644 Base-Backbone interact. energy: 2.949 local terms energy: -376.052068 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -91.038 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: 14.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1038.454496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.454496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.622428 (E_RNA) where: Base-Base interactions energy: -726.734 where: short stacking energy: -303.633 Base-Backbone interact. energy: -2.274 local terms energy: -335.614156 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 26.168 (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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1649.927832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.927832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.161502 (E_RNA) where: Base-Base interactions energy: -1175.198 where: short stacking energy: -482.595 Base-Backbone interact. energy: 0.364 local terms energy: -476.328087 where: bonds (distance) C4'-P energy: -83.561 bonds (distance) P-C4' energy: -88.500 flat angles C4'-P-C4' energy: -95.696 flat angles P-C4'-P energy: -64.116 tors. eta vs tors. theta energy: -144.455 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1576.684436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.684436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.814763 (E_RNA) where: Base-Base interactions energy: -1111.683 where: short stacking energy: -468.272 Base-Backbone interact. energy: -1.249 local terms energy: -465.882086 where: bonds (distance) C4'-P energy: -90.599 bonds (distance) P-C4' energy: -79.188 flat angles C4'-P-C4' energy: -92.337 flat angles P-C4'-P energy: -71.027 tors. eta vs tors. theta energy: -132.731 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1568.212779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.212779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.549532 (E_RNA) where: Base-Base interactions energy: -1126.673 where: short stacking energy: -465.670 Base-Backbone interact. energy: -0.875 local terms energy: -442.002212 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -85.177 flat angles C4'-P-C4' energy: -91.966 flat angles P-C4'-P energy: -61.528 tors. eta vs tors. theta energy: -138.740 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1497.502286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.502286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.927199 (E_RNA) where: Base-Base interactions energy: -1048.665 where: short stacking energy: -438.388 Base-Backbone interact. energy: 0.962 local terms energy: -451.223513 where: bonds (distance) C4'-P energy: -84.959 bonds (distance) P-C4' energy: -77.614 flat angles C4'-P-C4' energy: -96.711 flat angles P-C4'-P energy: -62.143 tors. eta vs tors. theta energy: -129.795 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1343.977918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.977918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.969195 (E_RNA) where: Base-Base interactions energy: -963.655 where: short stacking energy: -402.992 Base-Backbone interact. energy: 5.442 local terms energy: -401.756205 where: bonds (distance) C4'-P energy: -84.693 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -83.326 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -110.015 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1374.955177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.955177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.603095 (E_RNA) where: Base-Base interactions energy: -980.660 where: short stacking energy: -400.710 Base-Backbone interact. energy: -1.304 local terms energy: -398.639002 where: bonds (distance) C4'-P energy: -64.101 bonds (distance) P-C4' energy: -76.455 flat angles C4'-P-C4' energy: -93.434 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -118.689 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: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1290.089400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.089400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.350059 (E_RNA) where: Base-Base interactions energy: -914.892 where: short stacking energy: -352.766 Base-Backbone interact. energy: 0.484 local terms energy: -385.942442 where: bonds (distance) C4'-P energy: -77.683 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -80.870 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -101.579 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: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1225.351170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.351170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.807426 (E_RNA) where: Base-Base interactions energy: -885.808 where: short stacking energy: -361.694 Base-Backbone interact. energy: 1.564 local terms energy: -353.563251 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -71.162 flat angles C4'-P-C4' energy: -93.019 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -91.988 Dist. restrs. and SS energy: 12.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1109.377958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.377958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.674397 (E_RNA) where: Base-Base interactions energy: -792.014 where: short stacking energy: -321.626 Base-Backbone interact. energy: -1.199 local terms energy: -337.461483 where: bonds (distance) C4'-P energy: -72.456 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -85.026 Dist. restrs. and SS energy: 21.296 (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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1049.859317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.859317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.434722 (E_RNA) where: Base-Base interactions energy: -760.951 where: short stacking energy: -303.730 Base-Backbone interact. energy: 2.175 local terms energy: -319.658856 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: 28.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1636.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.982164 (E_RNA) where: Base-Base interactions energy: -1172.318 where: short stacking energy: -474.943 Base-Backbone interact. energy: -1.188 local terms energy: -464.476807 where: bonds (distance) C4'-P energy: -74.970 bonds (distance) P-C4' energy: -89.224 flat angles C4'-P-C4' energy: -96.804 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -137.457 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1605.248616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.248616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.920832 (E_RNA) where: Base-Base interactions energy: -1146.788 where: short stacking energy: -480.130 Base-Backbone interact. energy: -0.918 local terms energy: -458.215175 where: bonds (distance) C4'-P energy: -82.397 bonds (distance) P-C4' energy: -78.847 flat angles C4'-P-C4' energy: -87.588 flat angles P-C4'-P energy: -66.691 tors. eta vs tors. theta energy: -142.692 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1574.877438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.877438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.766199 (E_RNA) where: Base-Base interactions energy: -1126.249 where: short stacking energy: -477.749 Base-Backbone interact. energy: 0.660 local terms energy: -450.176399 where: bonds (distance) C4'-P energy: -81.886 bonds (distance) P-C4' energy: -71.735 flat angles C4'-P-C4' energy: -98.647 flat angles P-C4'-P energy: -63.312 tors. eta vs tors. theta energy: -134.596 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1472.781956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.781956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.352663 (E_RNA) where: Base-Base interactions energy: -1052.403 where: short stacking energy: -411.323 Base-Backbone interact. energy: -1.537 local terms energy: -423.412864 where: bonds (distance) C4'-P energy: -77.594 bonds (distance) P-C4' energy: -76.710 flat angles C4'-P-C4' energy: -91.182 flat angles P-C4'-P energy: -61.255 tors. eta vs tors. theta energy: -116.672 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1369.689454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.689454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.300208 (E_RNA) where: Base-Base interactions energy: -985.392 where: short stacking energy: -412.357 Base-Backbone interact. energy: -2.413 local terms energy: -397.495560 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -96.319 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -109.300 Dist. restrs. and SS energy: 15.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1354.338668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.338668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.394392 (E_RNA) where: Base-Base interactions energy: -958.503 where: short stacking energy: -386.260 Base-Backbone interact. energy: -0.131 local terms energy: -399.760755 where: bonds (distance) C4'-P energy: -75.069 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -89.838 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -113.234 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1252.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.505852 (E_RNA) where: Base-Base interactions energy: -878.847 where: short stacking energy: -343.236 Base-Backbone interact. energy: -3.912 local terms energy: -377.747130 where: bonds (distance) C4'-P energy: -71.319 bonds (distance) P-C4' energy: -75.157 flat angles C4'-P-C4' energy: -80.009 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -97.457 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1225.543710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.543710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.332787 (E_RNA) where: Base-Base interactions energy: -870.732 where: short stacking energy: -364.896 Base-Backbone interact. energy: 1.040 local terms energy: -369.641161 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -74.162 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -95.187 Dist. restrs. and SS energy: 13.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1117.038762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.038762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.935735 (E_RNA) where: Base-Base interactions energy: -814.908 where: short stacking energy: -313.289 Base-Backbone interact. energy: -1.122 local terms energy: -320.905154 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -71.661 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -85.766 Dist. restrs. and SS energy: 19.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1054.309640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.309640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.488767 (E_RNA) where: Base-Base interactions energy: -728.407 where: short stacking energy: -288.218 Base-Backbone interact. energy: -0.965 local terms energy: -345.116665 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -69.046 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -88.090 Dist. restrs. and SS energy: 20.179 (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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1613.436989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.436989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.418826 (E_RNA) where: Base-Base interactions energy: -1135.174 where: short stacking energy: -470.322 Base-Backbone interact. energy: -4.492 local terms energy: -474.752640 where: bonds (distance) C4'-P energy: -82.663 bonds (distance) P-C4' energy: -79.991 flat angles C4'-P-C4' energy: -95.538 flat angles P-C4'-P energy: -71.306 tors. eta vs tors. theta energy: -145.254 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1621.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.360747 (E_RNA) where: Base-Base interactions energy: -1152.180 where: short stacking energy: -470.434 Base-Backbone interact. energy: -0.938 local terms energy: -469.242644 where: bonds (distance) C4'-P energy: -84.167 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -101.373 flat angles P-C4'-P energy: -69.891 tors. eta vs tors. theta energy: -141.520 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1562.549401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.549401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.900570 (E_RNA) where: Base-Base interactions energy: -1117.411 where: short stacking energy: -456.840 Base-Backbone interact. energy: 1.551 local terms energy: -448.040937 where: bonds (distance) C4'-P energy: -78.747 bonds (distance) P-C4' energy: -85.669 flat angles C4'-P-C4' energy: -93.030 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -130.782 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1489.949936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.949936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.036590 (E_RNA) where: Base-Base interactions energy: -1048.108 where: short stacking energy: -428.337 Base-Backbone interact. energy: 0.616 local terms energy: -445.544559 where: bonds (distance) C4'-P energy: -82.896 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -87.439 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -126.259 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1410.564987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.564987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.404367 (E_RNA) where: Base-Base interactions energy: -1012.101 where: short stacking energy: -397.630 Base-Backbone interact. energy: 5.640 local terms energy: -406.943577 where: bonds (distance) C4'-P energy: -68.219 bonds (distance) P-C4' energy: -68.884 flat angles C4'-P-C4' energy: -90.344 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -117.627 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1341.034256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.034256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.496543 (E_RNA) where: Base-Base interactions energy: -934.472 where: short stacking energy: -393.694 Base-Backbone interact. energy: 4.158 local terms energy: -425.182408 where: bonds (distance) C4'-P energy: -77.394 bonds (distance) P-C4' energy: -86.966 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -70.409 tors. eta vs tors. theta energy: -105.543 Dist. restrs. and SS energy: 14.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1290.192543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.192543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.627980 (E_RNA) where: Base-Base interactions energy: -940.427 where: short stacking energy: -390.737 Base-Backbone interact. energy: 1.044 local terms energy: -359.245465 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -69.283 flat angles C4'-P-C4' energy: -80.872 flat angles P-C4'-P energy: -56.098 tors. eta vs tors. theta energy: -93.532 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1226.307036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.307036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.136210 (E_RNA) where: Base-Base interactions energy: -887.462 where: short stacking energy: -350.634 Base-Backbone interact. energy: 1.901 local terms energy: -356.574725 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -79.101 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -95.332 Dist. restrs. and SS energy: 15.829 (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: 220 Temperature: 1.300000 Total energy: -1130.213262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.213262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.872907 (E_RNA) where: Base-Base interactions energy: -813.899 where: short stacking energy: -341.440 Base-Backbone interact. energy: 1.296 local terms energy: -340.269522 where: bonds (distance) C4'-P energy: -62.871 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -76.041 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -90.799 Dist. restrs. and SS energy: 22.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1042.647627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.647627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.237678 (E_RNA) where: Base-Base interactions energy: -760.749 where: short stacking energy: -311.079 Base-Backbone interact. energy: -0.526 local terms energy: -302.962768 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -72.867 Dist. restrs. and SS energy: 21.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1639.863187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.863187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.863086 (E_RNA) where: Base-Base interactions energy: -1157.374 where: short stacking energy: -490.198 Base-Backbone interact. energy: -2.343 local terms energy: -481.145929 where: bonds (distance) C4'-P energy: -86.840 bonds (distance) P-C4' energy: -83.387 flat angles C4'-P-C4' energy: -95.029 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -141.573 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1638.867287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.867287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.766808 (E_RNA) where: Base-Base interactions energy: -1157.521 where: short stacking energy: -486.114 Base-Backbone interact. energy: -1.260 local terms energy: -480.986008 where: bonds (distance) C4'-P energy: -80.230 bonds (distance) P-C4' energy: -92.127 flat angles C4'-P-C4' energy: -95.792 flat angles P-C4'-P energy: -69.444 tors. eta vs tors. theta energy: -143.393 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1560.095679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.095679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.894559 (E_RNA) where: Base-Base interactions energy: -1117.529 where: short stacking energy: -446.239 Base-Backbone interact. energy: -0.982 local terms energy: -442.383390 where: bonds (distance) C4'-P energy: -76.698 bonds (distance) P-C4' energy: -81.364 flat angles C4'-P-C4' energy: -83.603 flat angles P-C4'-P energy: -71.489 tors. eta vs tors. theta energy: -129.230 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1435.552520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.552520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.165661 (E_RNA) where: Base-Base interactions energy: -1014.450 where: short stacking energy: -418.875 Base-Backbone interact. energy: -3.872 local terms energy: -424.843318 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -80.957 flat angles C4'-P-C4' energy: -91.820 flat angles P-C4'-P energy: -68.552 tors. eta vs tors. theta energy: -124.791 Dist. restrs. and SS energy: 7.613 (S_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: 221 Temperature: 1.100000 Total energy: -1464.117615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.117615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.690091 (E_RNA) where: Base-Base interactions energy: -1059.943 where: short stacking energy: -433.949 Base-Backbone interact. energy: 0.364 local terms energy: -407.110823 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -75.768 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -129.840 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1339.637025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.637025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.036615 (E_RNA) where: Base-Base interactions energy: -953.988 where: short stacking energy: -377.930 Base-Backbone interact. energy: 1.931 local terms energy: -391.980529 where: bonds (distance) C4'-P energy: -83.126 bonds (distance) P-C4' energy: -74.720 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -104.509 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1308.999879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.999879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.500872 (E_RNA) where: Base-Base interactions energy: -957.491 where: short stacking energy: -401.491 Base-Backbone interact. energy: -0.057 local terms energy: -367.952179 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -70.597 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -109.353 Dist. restrs. and SS energy: 16.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1245.585374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.585374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.219239 (E_RNA) where: Base-Base interactions energy: -893.269 where: short stacking energy: -368.039 Base-Backbone interact. energy: 0.663 local terms energy: -364.612807 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -74.010 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -97.845 Dist. restrs. and SS energy: 11.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1116.624487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.624487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.987901 (E_RNA) where: Base-Base interactions energy: -815.355 where: short stacking energy: -328.186 Base-Backbone interact. energy: 3.145 local terms energy: -323.777776 where: bonds (distance) C4'-P energy: -69.755 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -65.865 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -87.197 Dist. restrs. and SS energy: 19.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1004.294231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.294231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.605677 (E_RNA) where: Base-Base interactions energy: -729.595 where: short stacking energy: -308.422 Base-Backbone interact. energy: -2.426 local terms energy: -302.584835 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -73.021 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -68.652 Dist. restrs. and SS energy: 30.311 (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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1620.439701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.439701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.675167 (E_RNA) where: Base-Base interactions energy: -1139.551 where: short stacking energy: -461.488 Base-Backbone interact. energy: -0.437 local terms energy: -481.686787 where: bonds (distance) C4'-P energy: -85.270 bonds (distance) P-C4' energy: -85.034 flat angles C4'-P-C4' energy: -96.478 flat angles P-C4'-P energy: -73.508 tors. eta vs tors. theta energy: -141.396 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1605.704295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.704295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.913616 (E_RNA) where: Base-Base interactions energy: -1138.210 where: short stacking energy: -477.498 Base-Backbone interact. energy: -1.218 local terms energy: -467.486012 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -88.444 flat angles C4'-P-C4' energy: -97.535 flat angles P-C4'-P energy: -67.717 tors. eta vs tors. theta energy: -141.382 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1565.845680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.845680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.638077 (E_RNA) where: Base-Base interactions energy: -1125.240 where: short stacking energy: -473.373 Base-Backbone interact. energy: 1.158 local terms energy: -442.556029 where: bonds (distance) C4'-P energy: -80.625 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -97.151 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -137.024 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1457.757022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.757022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.991064 (E_RNA) where: Base-Base interactions energy: -1037.888 where: short stacking energy: -439.964 Base-Backbone interact. energy: 5.005 local terms energy: -427.107757 where: bonds (distance) C4'-P energy: -72.962 bonds (distance) P-C4' energy: -76.839 flat angles C4'-P-C4' energy: -100.248 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -116.514 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1462.967899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.967899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.264303 (E_RNA) where: Base-Base interactions energy: -1039.258 where: short stacking energy: -431.690 Base-Backbone interact. energy: 0.707 local terms energy: -426.713371 where: bonds (distance) C4'-P energy: -70.495 bonds (distance) P-C4' energy: -80.839 flat angles C4'-P-C4' energy: -90.747 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -127.715 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1335.939719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.939719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.468343 (E_RNA) where: Base-Base interactions energy: -945.308 where: short stacking energy: -402.907 Base-Backbone interact. energy: -2.197 local terms energy: -401.963100 where: bonds (distance) C4'-P energy: -83.820 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -90.744 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -104.214 Dist. restrs. and SS energy: 13.529 (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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1270.453223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.453223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.050668 (E_RNA) where: Base-Base interactions energy: -906.803 where: short stacking energy: -379.249 Base-Backbone interact. energy: -1.479 local terms energy: -376.768900 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -93.738 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -106.729 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1218.179550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.179550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.179484 (E_RNA) where: Base-Base interactions energy: -870.146 where: short stacking energy: -321.971 Base-Backbone interact. energy: 0.376 local terms energy: -361.409950 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -87.977 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 13.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1095.071233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.071233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.752621 (E_RNA) where: Base-Base interactions energy: -790.681 where: short stacking energy: -305.975 Base-Backbone interact. energy: 4.711 local terms energy: -327.782581 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -93.714 Dist. restrs. and SS energy: 18.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1041.549726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.549726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.158041 (E_RNA) where: Base-Base interactions energy: -759.862 where: short stacking energy: -305.261 Base-Backbone interact. energy: 7.101 local terms energy: -316.396629 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 27.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1636.978498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.072532 (E_RNA) where: Base-Base interactions energy: -1154.336 where: short stacking energy: -483.297 Base-Backbone interact. energy: 0.293 local terms energy: -484.028890 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -83.667 flat angles C4'-P-C4' energy: -98.042 flat angles P-C4'-P energy: -76.187 tors. eta vs tors. theta energy: -147.001 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1616.815198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.815198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.150871 (E_RNA) where: Base-Base interactions energy: -1144.102 where: short stacking energy: -473.938 Base-Backbone interact. energy: 0.223 local terms energy: -474.270981 where: bonds (distance) C4'-P energy: -83.619 bonds (distance) P-C4' energy: -80.689 flat angles C4'-P-C4' energy: -104.389 flat angles P-C4'-P energy: -62.488 tors. eta vs tors. theta energy: -143.086 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1591.899038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.899038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.530488 (E_RNA) where: Base-Base interactions energy: -1143.896 where: short stacking energy: -478.069 Base-Backbone interact. energy: -0.532 local terms energy: -448.102985 where: bonds (distance) C4'-P energy: -67.018 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -101.808 flat angles P-C4'-P energy: -62.007 tors. eta vs tors. theta energy: -138.409 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1473.555065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.555065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.438972 (E_RNA) where: Base-Base interactions energy: -1052.874 where: short stacking energy: -421.616 Base-Backbone interact. energy: -1.303 local terms energy: -420.262109 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -91.969 flat angles P-C4'-P energy: -70.930 tors. eta vs tors. theta energy: -116.975 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1401.397732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.397732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.098430 (E_RNA) where: Base-Base interactions energy: -1014.807 where: short stacking energy: -412.859 Base-Backbone interact. energy: 10.565 local terms energy: -399.857052 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -68.651 flat angles C4'-P-C4' energy: -82.513 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -116.486 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1300.466527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.466527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.747080 (E_RNA) where: Base-Base interactions energy: -925.154 where: short stacking energy: -375.932 Base-Backbone interact. energy: 3.604 local terms energy: -391.197643 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -79.758 flat angles C4'-P-C4' energy: -87.114 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -106.643 Dist. restrs. and SS energy: 12.281 (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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1286.277401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.277401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.220737 (E_RNA) where: Base-Base interactions energy: -926.566 where: short stacking energy: -385.631 Base-Backbone interact. energy: -0.920 local terms energy: -367.734396 where: bonds (distance) C4'-P energy: -61.751 bonds (distance) P-C4' energy: -74.835 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -104.516 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1225.085655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.085655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.529174 (E_RNA) where: Base-Base interactions energy: -888.354 where: short stacking energy: -362.410 Base-Backbone interact. energy: 4.245 local terms energy: -352.419768 where: bonds (distance) C4'-P energy: -66.331 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -70.789 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: 11.444 (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: 223 Temperature: 1.300000 Total energy: -1139.073768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.073768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.686519 (E_RNA) where: Base-Base interactions energy: -803.082 where: short stacking energy: -325.895 Base-Backbone interact. energy: -2.760 local terms energy: -352.844714 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -85.198 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: 19.613 (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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1099.252561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.252561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.899255 (E_RNA) where: Base-Base interactions energy: -787.994 where: short stacking energy: -329.450 Base-Backbone interact. energy: 0.351 local terms energy: -334.256327 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -97.297 Dist. restrs. and SS energy: 22.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1656.436143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.436143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.115385 (E_RNA) where: Base-Base interactions energy: -1174.276 where: short stacking energy: -497.600 Base-Backbone interact. energy: -1.217 local terms energy: -481.621697 where: bonds (distance) C4'-P energy: -87.217 bonds (distance) P-C4' energy: -79.996 flat angles C4'-P-C4' energy: -96.761 flat angles P-C4'-P energy: -67.748 tors. eta vs tors. theta energy: -149.899 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1616.848340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.848340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.093787 (E_RNA) where: Base-Base interactions energy: -1147.305 where: short stacking energy: -478.880 Base-Backbone interact. energy: -0.766 local terms energy: -470.022789 where: bonds (distance) C4'-P energy: -74.427 bonds (distance) P-C4' energy: -81.144 flat angles C4'-P-C4' energy: -93.749 flat angles P-C4'-P energy: -75.238 tors. eta vs tors. theta energy: -145.465 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1571.616123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.616123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.350715 (E_RNA) where: Base-Base interactions energy: -1116.096 where: short stacking energy: -448.467 Base-Backbone interact. energy: -1.602 local terms energy: -454.652094 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -93.598 flat angles C4'-P-C4' energy: -90.519 flat angles P-C4'-P energy: -63.119 tors. eta vs tors. theta energy: -129.600 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1506.772170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.772170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.127491 (E_RNA) where: Base-Base interactions energy: -1080.421 where: short stacking energy: -435.336 Base-Backbone interact. energy: 1.677 local terms energy: -428.383170 where: bonds (distance) C4'-P energy: -79.097 bonds (distance) P-C4' energy: -72.389 flat angles C4'-P-C4' energy: -93.992 flat angles P-C4'-P energy: -62.228 tors. eta vs tors. theta energy: -120.677 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1434.798882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.798882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.736097 (E_RNA) where: Base-Base interactions energy: -1033.636 where: short stacking energy: -399.368 Base-Backbone interact. energy: 15.801 local terms energy: -418.901432 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -81.899 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -63.126 tors. eta vs tors. theta energy: -114.919 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1351.680193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.680193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.777834 (E_RNA) where: Base-Base interactions energy: -967.666 where: short stacking energy: -414.047 Base-Backbone interact. energy: 0.572 local terms energy: -400.684710 where: bonds (distance) C4'-P energy: -75.655 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -81.184 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -117.305 Dist. restrs. and SS energy: 16.098 (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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1332.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.240872 (E_RNA) where: Base-Base interactions energy: -946.178 where: short stacking energy: -384.567 Base-Backbone interact. energy: -1.193 local terms energy: -394.869833 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -80.030 flat angles C4'-P-C4' energy: -85.533 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -111.375 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1213.520187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.156500 (E_RNA) where: Base-Base interactions energy: -889.914 where: short stacking energy: -355.518 Base-Backbone interact. energy: 6.069 local terms energy: -345.311489 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -65.870 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -105.263 Dist. restrs. and SS energy: 15.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1181.957598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.957598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.386417 (E_RNA) where: Base-Base interactions energy: -849.860 where: short stacking energy: -362.047 Base-Backbone interact. energy: -2.575 local terms energy: -348.952153 where: bonds (distance) C4'-P energy: -74.072 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -96.245 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1061.115226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.115226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.112075 (E_RNA) where: Base-Base interactions energy: -763.192 where: short stacking energy: -305.095 Base-Backbone interact. energy: -2.310 local terms energy: -326.609900 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -87.227 Dist. restrs. and SS energy: 30.997 (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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1647.353052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.353052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.744603 (E_RNA) where: Base-Base interactions energy: -1173.419 where: short stacking energy: -485.955 Base-Backbone interact. energy: -2.055 local terms energy: -473.270180 where: bonds (distance) C4'-P energy: -81.336 bonds (distance) P-C4' energy: -83.482 flat angles C4'-P-C4' energy: -97.544 flat angles P-C4'-P energy: -63.672 tors. eta vs tors. theta energy: -147.236 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1613.766559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.766559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.981794 (E_RNA) where: Base-Base interactions energy: -1144.003 where: short stacking energy: -462.534 Base-Backbone interact. energy: 0.523 local terms energy: -471.501042 where: bonds (distance) C4'-P energy: -85.958 bonds (distance) P-C4' energy: -77.078 flat angles C4'-P-C4' energy: -104.406 flat angles P-C4'-P energy: -63.351 tors. eta vs tors. theta energy: -140.708 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1570.021726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.021726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.285769 (E_RNA) where: Base-Base interactions energy: -1100.410 where: short stacking energy: -458.914 Base-Backbone interact. energy: -1.025 local terms energy: -470.851351 where: bonds (distance) C4'-P energy: -84.773 bonds (distance) P-C4' energy: -81.064 flat angles C4'-P-C4' energy: -93.302 flat angles P-C4'-P energy: -67.596 tors. eta vs tors. theta energy: -144.116 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1454.111758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.111758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.065559 (E_RNA) where: Base-Base interactions energy: -1035.544 where: short stacking energy: -422.378 Base-Backbone interact. energy: 3.973 local terms energy: -426.495205 where: bonds (distance) C4'-P energy: -76.778 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -99.618 flat angles P-C4'-P energy: -69.271 tors. eta vs tors. theta energy: -113.647 Dist. restrs. and SS energy: 3.954 (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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1458.234066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.234066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.968918 (E_RNA) where: Base-Base interactions energy: -1044.979 where: short stacking energy: -412.094 Base-Backbone interact. energy: 0.481 local terms energy: -415.470330 where: bonds (distance) C4'-P energy: -80.304 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -100.639 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -118.533 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1335.156429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.156429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.264537 (E_RNA) where: Base-Base interactions energy: -935.953 where: short stacking energy: -376.267 Base-Backbone interact. energy: 0.237 local terms energy: -414.548557 where: bonds (distance) C4'-P energy: -82.501 bonds (distance) P-C4' energy: -89.226 flat angles C4'-P-C4' energy: -82.938 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -103.616 Dist. restrs. and SS energy: 15.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1311.671683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.671683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.520038 (E_RNA) where: Base-Base interactions energy: -936.341 where: short stacking energy: -389.150 Base-Backbone interact. energy: -2.644 local terms energy: -382.535085 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -104.181 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1262.313259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.313259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.766800 (E_RNA) where: Base-Base interactions energy: -900.258 where: short stacking energy: -356.877 Base-Backbone interact. energy: 4.654 local terms energy: -374.162347 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -71.821 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -61.127 tors. eta vs tors. theta energy: -106.811 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1156.280714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.280714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.774346 (E_RNA) where: Base-Base interactions energy: -827.235 where: short stacking energy: -338.754 Base-Backbone interact. energy: 2.442 local terms energy: -350.981615 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -70.717 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -86.624 Dist. restrs. and SS energy: 19.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1061.344857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.344857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.668638 (E_RNA) where: Base-Base interactions energy: -736.443 where: short stacking energy: -315.042 Base-Backbone interact. energy: 5.285 local terms energy: -348.510656 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -80.418 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -78.913 Dist. restrs. and SS energy: 18.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1640.152392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.152392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.921701 (E_RNA) where: Base-Base interactions energy: -1154.281 where: short stacking energy: -489.089 Base-Backbone interact. energy: -0.967 local terms energy: -486.673780 where: bonds (distance) C4'-P energy: -78.095 bonds (distance) P-C4' energy: -86.903 flat angles C4'-P-C4' energy: -103.487 flat angles P-C4'-P energy: -71.977 tors. eta vs tors. theta energy: -146.211 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1599.661138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.661138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.942010 (E_RNA) where: Base-Base interactions energy: -1133.451 where: short stacking energy: -465.971 Base-Backbone interact. energy: -0.893 local terms energy: -466.597770 where: bonds (distance) C4'-P energy: -77.306 bonds (distance) P-C4' energy: -79.581 flat angles C4'-P-C4' energy: -99.623 flat angles P-C4'-P energy: -68.583 tors. eta vs tors. theta energy: -141.505 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1552.948030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.948030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.461349 (E_RNA) where: Base-Base interactions energy: -1088.506 where: short stacking energy: -455.565 Base-Backbone interact. energy: -1.928 local terms energy: -464.027467 where: bonds (distance) C4'-P energy: -77.951 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -96.155 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -145.725 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1441.172161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.172161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.556168 (E_RNA) where: Base-Base interactions energy: -1024.029 where: short stacking energy: -409.168 Base-Backbone interact. energy: 1.814 local terms energy: -422.341899 where: bonds (distance) C4'-P energy: -86.078 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -92.361 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -116.635 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1469.930605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.930605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.313131 (E_RNA) where: Base-Base interactions energy: -1045.680 where: short stacking energy: -420.490 Base-Backbone interact. energy: 1.402 local terms energy: -427.035497 where: bonds (distance) C4'-P energy: -81.550 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -92.053 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -123.832 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1303.698987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.698987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.026603 (E_RNA) where: Base-Base interactions energy: -926.481 where: short stacking energy: -375.692 Base-Backbone interact. energy: 0.595 local terms energy: -388.141119 where: bonds (distance) C4'-P energy: -77.373 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -91.468 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -106.470 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1285.962510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.962510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.461764 (E_RNA) where: Base-Base interactions energy: -910.734 where: short stacking energy: -365.762 Base-Backbone interact. energy: 5.650 local terms energy: -392.377742 where: bonds (distance) C4'-P energy: -79.791 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -61.353 tors. eta vs tors. theta energy: -104.471 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1275.559439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.559439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.567310 (E_RNA) where: Base-Base interactions energy: -908.454 where: short stacking energy: -364.796 Base-Backbone interact. energy: -1.304 local terms energy: -370.809495 where: bonds (distance) C4'-P energy: -75.058 bonds (distance) P-C4' energy: -65.855 flat angles C4'-P-C4' energy: -77.258 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -98.182 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1149.341160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.341160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.080839 (E_RNA) where: Base-Base interactions energy: -826.265 where: short stacking energy: -322.577 Base-Backbone interact. energy: -1.911 local terms energy: -349.904492 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: 28.740 (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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1060.070068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.070068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.787999 (E_RNA) where: Base-Base interactions energy: -773.251 where: short stacking energy: -324.609 Base-Backbone interact. energy: -0.226 local terms energy: -312.310670 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -88.249 Dist. restrs. and SS energy: 25.718 (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: 227 Temperature: 0.900000 Total energy: -1644.954728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.954728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.766990 (E_RNA) where: Base-Base interactions energy: -1158.971 where: short stacking energy: -470.360 Base-Backbone interact. energy: -1.525 local terms energy: -485.271715 where: bonds (distance) C4'-P energy: -81.099 bonds (distance) P-C4' energy: -87.329 flat angles C4'-P-C4' energy: -100.330 flat angles P-C4'-P energy: -73.604 tors. eta vs tors. theta energy: -142.910 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: 227 Temperature: 0.950000 Total energy: -1591.948156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.948156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.968649 (E_RNA) where: Base-Base interactions energy: -1128.674 where: short stacking energy: -452.597 Base-Backbone interact. energy: -3.243 local terms energy: -461.050721 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -92.263 flat angles C4'-P-C4' energy: -99.261 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -126.663 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1582.963820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.963820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.231071 (E_RNA) where: Base-Base interactions energy: -1117.636 where: short stacking energy: -471.547 Base-Backbone interact. energy: -0.988 local terms energy: -465.607517 where: bonds (distance) C4'-P energy: -84.507 bonds (distance) P-C4' energy: -71.760 flat angles C4'-P-C4' energy: -98.185 flat angles P-C4'-P energy: -70.995 tors. eta vs tors. theta energy: -140.161 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1501.871211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.871211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.373747 (E_RNA) where: Base-Base interactions energy: -1068.868 where: short stacking energy: -437.656 Base-Backbone interact. energy: 1.381 local terms energy: -437.885851 where: bonds (distance) C4'-P energy: -75.149 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -96.370 flat angles P-C4'-P energy: -64.046 tors. eta vs tors. theta energy: -121.627 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1421.481607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.481607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.440986 (E_RNA) where: Base-Base interactions energy: -1009.034 where: short stacking energy: -411.382 Base-Backbone interact. energy: -2.576 local terms energy: -413.831060 where: bonds (distance) C4'-P energy: -72.298 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -86.704 flat angles P-C4'-P energy: -60.637 tors. eta vs tors. theta energy: -118.217 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1310.741329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.741329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.836886 (E_RNA) where: Base-Base interactions energy: -919.766 where: short stacking energy: -373.916 Base-Backbone interact. energy: 0.537 local terms energy: -404.607440 where: bonds (distance) C4'-P energy: -79.145 bonds (distance) P-C4' energy: -83.560 flat angles C4'-P-C4' energy: -74.673 flat angles P-C4'-P energy: -58.728 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: 13.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1274.344780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.344780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.482532 (E_RNA) where: Base-Base interactions energy: -910.743 where: short stacking energy: -377.298 Base-Backbone interact. energy: 6.818 local terms energy: -383.556648 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -87.697 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -114.384 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1261.217461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.217461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.963892 (E_RNA) where: Base-Base interactions energy: -898.691 where: short stacking energy: -367.198 Base-Backbone interact. energy: -1.243 local terms energy: -369.030604 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -94.476 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1169.549838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.549838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.370059 (E_RNA) where: Base-Base interactions energy: -838.376 where: short stacking energy: -353.957 Base-Backbone interact. energy: 2.719 local terms energy: -354.712689 where: bonds (distance) C4'-P energy: -76.245 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -78.706 flat angles P-C4'-P energy: -53.528 tors. eta vs tors. theta energy: -78.489 Dist. restrs. and SS energy: 20.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1090.782781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.782781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.211663 (E_RNA) where: Base-Base interactions energy: -753.895 where: short stacking energy: -317.020 Base-Backbone interact. energy: 0.102 local terms energy: -360.417892 where: bonds (distance) C4'-P energy: -83.104 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -72.858 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -92.361 Dist. restrs. and SS energy: 23.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1625.863905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.863905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.012422 (E_RNA) where: Base-Base interactions energy: -1163.924 where: short stacking energy: -476.102 Base-Backbone interact. energy: 0.423 local terms energy: -463.511324 where: bonds (distance) C4'-P energy: -79.704 bonds (distance) P-C4' energy: -81.211 flat angles C4'-P-C4' energy: -96.314 flat angles P-C4'-P energy: -67.354 tors. eta vs tors. theta energy: -138.929 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: 228 Temperature: 0.950000 Total energy: -1620.110042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.110042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.978233 (E_RNA) where: Base-Base interactions energy: -1133.931 where: short stacking energy: -485.821 Base-Backbone interact. energy: -1.024 local terms energy: -486.023261 where: bonds (distance) C4'-P energy: -94.686 bonds (distance) P-C4' energy: -78.055 flat angles C4'-P-C4' energy: -102.709 flat angles P-C4'-P energy: -65.787 tors. eta vs tors. theta energy: -144.786 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1547.803230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.803230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.227454 (E_RNA) where: Base-Base interactions energy: -1086.992 where: short stacking energy: -439.572 Base-Backbone interact. energy: 2.672 local terms energy: -466.907408 where: bonds (distance) C4'-P energy: -76.200 bonds (distance) P-C4' energy: -88.463 flat angles C4'-P-C4' energy: -101.333 flat angles P-C4'-P energy: -64.674 tors. eta vs tors. theta energy: -136.237 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1555.894738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.894738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.904673 (E_RNA) where: Base-Base interactions energy: -1096.775 where: short stacking energy: -450.622 Base-Backbone interact. energy: 0.431 local terms energy: -460.560173 where: bonds (distance) C4'-P energy: -82.782 bonds (distance) P-C4' energy: -79.810 flat angles C4'-P-C4' energy: -94.611 flat angles P-C4'-P energy: -65.264 tors. eta vs tors. theta energy: -138.093 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1407.114013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.114013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.251948 (E_RNA) where: Base-Base interactions energy: -983.275 where: short stacking energy: -390.256 Base-Backbone interact. energy: -3.118 local terms energy: -426.858093 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -89.127 flat angles C4'-P-C4' energy: -93.825 flat angles P-C4'-P energy: -62.931 tors. eta vs tors. theta energy: -108.431 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1302.369493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.369493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.587078 (E_RNA) where: Base-Base interactions energy: -929.232 where: short stacking energy: -371.893 Base-Backbone interact. energy: -2.592 local terms energy: -380.763799 where: bonds (distance) C4'-P energy: -78.821 bonds (distance) P-C4' energy: -74.178 flat angles C4'-P-C4' energy: -87.277 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -98.101 Dist. restrs. and SS energy: 10.218 (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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1285.509919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.509919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.556631 (E_RNA) where: Base-Base interactions energy: -920.467 where: short stacking energy: -380.217 Base-Backbone interact. energy: 0.498 local terms energy: -377.587356 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -96.520 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -103.418 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1264.364290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.364290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.763783 (E_RNA) where: Base-Base interactions energy: -895.309 where: short stacking energy: -366.922 Base-Backbone interact. energy: -1.627 local terms energy: -378.828311 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -76.585 flat angles C4'-P-C4' energy: -85.226 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -87.994 Dist. restrs. and SS energy: 11.399 (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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1135.482746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.482746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.074044 (E_RNA) where: Base-Base interactions energy: -806.312 where: short stacking energy: -347.474 Base-Backbone interact. energy: -0.282 local terms energy: -352.479813 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -87.093 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -103.348 Dist. restrs. and SS energy: 23.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1112.734676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.734676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.558256 (E_RNA) where: Base-Base interactions energy: -795.304 where: short stacking energy: -323.528 Base-Backbone interact. energy: -1.898 local terms energy: -334.355481 where: bonds (distance) C4'-P energy: -68.545 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -84.052 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: 18.824 (S_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: 229 Temperature: 0.900000 Total energy: -1617.994413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.994413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.708075 (E_RNA) where: Base-Base interactions energy: -1165.630 where: short stacking energy: -485.021 Base-Backbone interact. energy: 0.245 local terms energy: -453.323195 where: bonds (distance) C4'-P energy: -70.432 bonds (distance) P-C4' energy: -79.631 flat angles C4'-P-C4' energy: -98.637 flat angles P-C4'-P energy: -70.344 tors. eta vs tors. theta energy: -134.279 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1632.346632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.346632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.944055 (E_RNA) where: Base-Base interactions energy: -1165.515 where: short stacking energy: -475.076 Base-Backbone interact. energy: -0.789 local terms energy: -466.639840 where: bonds (distance) C4'-P energy: -80.789 bonds (distance) P-C4' energy: -78.110 flat angles C4'-P-C4' energy: -95.625 flat angles P-C4'-P energy: -71.832 tors. eta vs tors. theta energy: -140.285 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1523.125892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.125892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.964012 (E_RNA) where: Base-Base interactions energy: -1078.050 where: short stacking energy: -435.460 Base-Backbone interact. energy: 6.712 local terms energy: -453.625855 where: bonds (distance) C4'-P energy: -83.571 bonds (distance) P-C4' energy: -86.165 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -64.355 tors. eta vs tors. theta energy: -123.668 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1552.018926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.018926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.896508 (E_RNA) where: Base-Base interactions energy: -1121.519 where: short stacking energy: -455.742 Base-Backbone interact. energy: -0.170 local terms energy: -431.207754 where: bonds (distance) C4'-P energy: -65.004 bonds (distance) P-C4' energy: -78.578 flat angles C4'-P-C4' energy: -92.147 flat angles P-C4'-P energy: -60.717 tors. eta vs tors. theta energy: -134.761 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1424.076520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.076520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.531331 (E_RNA) where: Base-Base interactions energy: -1036.928 where: short stacking energy: -419.051 Base-Backbone interact. energy: 0.372 local terms energy: -394.975155 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -77.993 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -113.842 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1282.041151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.041151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.935306 (E_RNA) where: Base-Base interactions energy: -902.952 where: short stacking energy: -377.985 Base-Backbone interact. energy: -2.206 local terms energy: -391.776821 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -108.675 Dist. restrs. and SS energy: 14.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1327.264769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.264769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.768377 (E_RNA) where: Base-Base interactions energy: -954.489 where: short stacking energy: -372.471 Base-Backbone interact. energy: 7.013 local terms energy: -391.292565 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -74.291 flat angles C4'-P-C4' energy: -99.553 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -101.151 Dist. restrs. and SS energy: 11.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1240.475836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.475836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.991453 (E_RNA) where: Base-Base interactions energy: -887.858 where: short stacking energy: -362.379 Base-Backbone interact. energy: -0.288 local terms energy: -365.845207 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -87.601 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -105.803 Dist. restrs. and SS energy: 13.516 (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: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1086.216131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.216131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.136026 (E_RNA) where: Base-Base interactions energy: -777.183 where: short stacking energy: -333.586 Base-Backbone interact. energy: -0.693 local terms energy: -341.260286 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -76.428 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -83.507 Dist. restrs. and SS energy: 32.920 (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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1098.142821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.142821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.860408 (E_RNA) where: Base-Base interactions energy: -777.122 where: short stacking energy: -314.916 Base-Backbone interact. energy: -1.333 local terms energy: -340.405582 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -75.605 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -86.776 Dist. restrs. and SS energy: 20.718 (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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1624.094589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.094589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.800733 (E_RNA) where: Base-Base interactions energy: -1157.483 where: short stacking energy: -481.945 Base-Backbone interact. energy: 0.052 local terms energy: -468.369436 where: bonds (distance) C4'-P energy: -77.230 bonds (distance) P-C4' energy: -90.809 flat angles C4'-P-C4' energy: -98.737 flat angles P-C4'-P energy: -68.779 tors. eta vs tors. theta energy: -132.813 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1621.761671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.761671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.544072 (E_RNA) where: Base-Base interactions energy: -1142.629 where: short stacking energy: -478.492 Base-Backbone interact. energy: -1.932 local terms energy: -477.983967 where: bonds (distance) C4'-P energy: -92.644 bonds (distance) P-C4' energy: -87.723 flat angles C4'-P-C4' energy: -90.820 flat angles P-C4'-P energy: -64.626 tors. eta vs tors. theta energy: -142.171 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1532.375427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.375427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.556332 (E_RNA) where: Base-Base interactions energy: -1074.404 where: short stacking energy: -441.434 Base-Backbone interact. energy: -1.549 local terms energy: -457.602806 where: bonds (distance) C4'-P energy: -91.300 bonds (distance) P-C4' energy: -93.867 flat angles C4'-P-C4' energy: -90.369 flat angles P-C4'-P energy: -59.420 tors. eta vs tors. theta energy: -122.647 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1555.997759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.997759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.645493 (E_RNA) where: Base-Base interactions energy: -1105.122 where: short stacking energy: -456.221 Base-Backbone interact. energy: 7.910 local terms energy: -459.433410 where: bonds (distance) C4'-P energy: -84.125 bonds (distance) P-C4' energy: -76.791 flat angles C4'-P-C4' energy: -91.702 flat angles P-C4'-P energy: -60.803 tors. eta vs tors. theta energy: -146.012 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1417.118613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.581043 (E_RNA) where: Base-Base interactions energy: -1025.178 where: short stacking energy: -408.486 Base-Backbone interact. energy: 0.093 local terms energy: -397.495691 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -89.023 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -112.159 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1324.818470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.818470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.990722 (E_RNA) where: Base-Base interactions energy: -947.808 where: short stacking energy: -384.568 Base-Backbone interact. energy: 1.541 local terms energy: -387.723368 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -79.793 flat angles P-C4'-P energy: -52.992 tors. eta vs tors. theta energy: -114.940 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1301.370125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.370125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.661269 (E_RNA) where: Base-Base interactions energy: -934.155 where: short stacking energy: -384.484 Base-Backbone interact. energy: 0.753 local terms energy: -378.259397 where: bonds (distance) C4'-P energy: -80.268 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -69.102 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -102.235 Dist. restrs. and SS energy: 10.291 (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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1228.969368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.969368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.758950 (E_RNA) where: Base-Base interactions energy: -882.191 where: short stacking energy: -343.542 Base-Backbone interact. energy: -1.285 local terms energy: -357.282598 where: bonds (distance) C4'-P energy: -79.619 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1139.879959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.879959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.120408 (E_RNA) where: Base-Base interactions energy: -833.555 where: short stacking energy: -340.331 Base-Backbone interact. energy: 1.850 local terms energy: -335.416177 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -76.658 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -85.506 Dist. restrs. and SS energy: 27.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1059.903428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.903428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.828579 (E_RNA) where: Base-Base interactions energy: -770.968 where: short stacking energy: -290.210 Base-Backbone interact. energy: -0.019 local terms energy: -311.841961 where: bonds (distance) C4'-P energy: -71.322 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 22.925 (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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1644.497204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.497204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.191913 (E_RNA) where: Base-Base interactions energy: -1159.018 where: short stacking energy: -478.589 Base-Backbone interact. energy: 0.268 local terms energy: -486.442177 where: bonds (distance) C4'-P energy: -88.010 bonds (distance) P-C4' energy: -84.291 flat angles C4'-P-C4' energy: -101.843 flat angles P-C4'-P energy: -72.930 tors. eta vs tors. theta energy: -139.368 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1552.626335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.626335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.172149 (E_RNA) where: Base-Base interactions energy: -1103.377 where: short stacking energy: -448.456 Base-Backbone interact. energy: -5.686 local terms energy: -445.108828 where: bonds (distance) C4'-P energy: -79.122 bonds (distance) P-C4' energy: -83.383 flat angles C4'-P-C4' energy: -96.841 flat angles P-C4'-P energy: -60.813 tors. eta vs tors. theta energy: -124.949 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1570.418486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.418486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.548109 (E_RNA) where: Base-Base interactions energy: -1099.790 where: short stacking energy: -459.459 Base-Backbone interact. energy: -2.132 local terms energy: -469.626906 where: bonds (distance) C4'-P energy: -83.401 bonds (distance) P-C4' energy: -82.117 flat angles C4'-P-C4' energy: -96.321 flat angles P-C4'-P energy: -69.254 tors. eta vs tors. theta energy: -138.534 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1535.214607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.214607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.595788 (E_RNA) where: Base-Base interactions energy: -1093.029 where: short stacking energy: -472.969 Base-Backbone interact. energy: 4.295 local terms energy: -447.862024 where: bonds (distance) C4'-P energy: -77.236 bonds (distance) P-C4' energy: -81.987 flat angles C4'-P-C4' energy: -97.656 flat angles P-C4'-P energy: -56.602 tors. eta vs tors. theta energy: -134.381 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1422.210127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.210127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.430701 (E_RNA) where: Base-Base interactions energy: -1016.475 where: short stacking energy: -419.914 Base-Backbone interact. energy: -1.751 local terms energy: -409.204600 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -85.028 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -115.921 Dist. restrs. and SS energy: 5.221 (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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1328.519904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.519904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.877011 (E_RNA) where: Base-Base interactions energy: -953.814 where: short stacking energy: -383.947 Base-Backbone interact. energy: -0.300 local terms energy: -384.763036 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -80.392 flat angles C4'-P-C4' energy: -85.054 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -106.648 Dist. restrs. and SS energy: 10.357 (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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1273.987986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.987986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.277794 (E_RNA) where: Base-Base interactions energy: -910.062 where: short stacking energy: -383.782 Base-Backbone interact. energy: 1.935 local terms energy: -382.150816 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -82.228 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -102.457 Dist. restrs. and SS energy: 16.290 (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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1272.539455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.539455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.698270 (E_RNA) where: Base-Base interactions energy: -895.914 where: short stacking energy: -362.482 Base-Backbone interact. energy: -0.994 local terms energy: -384.790580 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -81.270 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1131.500298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.500298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.646722 (E_RNA) where: Base-Base interactions energy: -799.592 where: short stacking energy: -303.100 Base-Backbone interact. energy: -1.119 local terms energy: -348.936119 where: bonds (distance) C4'-P energy: -73.886 bonds (distance) P-C4' energy: -82.747 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 18.146 (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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1061.062540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.062540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.836523 (E_RNA) where: Base-Base interactions energy: -754.459 where: short stacking energy: -306.625 Base-Backbone interact. energy: 0.949 local terms energy: -326.326521 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -78.186 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 18.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1636.267059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.267059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.060079 (E_RNA) where: Base-Base interactions energy: -1162.615 where: short stacking energy: -480.088 Base-Backbone interact. energy: -0.369 local terms energy: -474.075963 where: bonds (distance) C4'-P energy: -78.710 bonds (distance) P-C4' energy: -88.532 flat angles C4'-P-C4' energy: -100.215 flat angles P-C4'-P energy: -71.017 tors. eta vs tors. theta energy: -135.602 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1544.254868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.254868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.828397 (E_RNA) where: Base-Base interactions energy: -1110.459 where: short stacking energy: -465.730 Base-Backbone interact. energy: -0.949 local terms energy: -435.420692 where: bonds (distance) C4'-P energy: -73.161 bonds (distance) P-C4' energy: -79.181 flat angles C4'-P-C4' energy: -94.369 flat angles P-C4'-P energy: -65.132 tors. eta vs tors. theta energy: -123.578 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1576.424811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.424811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.390687 (E_RNA) where: Base-Base interactions energy: -1121.077 where: short stacking energy: -464.316 Base-Backbone interact. energy: -0.283 local terms energy: -457.030041 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -77.737 flat angles C4'-P-C4' energy: -99.516 flat angles P-C4'-P energy: -67.059 tors. eta vs tors. theta energy: -139.228 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1550.041128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.353571 (E_RNA) where: Base-Base interactions energy: -1096.992 where: short stacking energy: -471.878 Base-Backbone interact. energy: 0.019 local terms energy: -454.380442 where: bonds (distance) C4'-P energy: -85.486 bonds (distance) P-C4' energy: -78.671 flat angles C4'-P-C4' energy: -88.820 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -145.068 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1378.686983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.686983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.488689 (E_RNA) where: Base-Base interactions energy: -986.558 where: short stacking energy: -395.477 Base-Backbone interact. energy: -1.992 local terms energy: -397.938670 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -72.590 flat angles C4'-P-C4' energy: -88.910 flat angles P-C4'-P energy: -62.486 tors. eta vs tors. theta energy: -107.874 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1379.012559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.012559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.687704 (E_RNA) where: Base-Base interactions energy: -984.059 where: short stacking energy: -400.119 Base-Backbone interact. energy: 1.515 local terms energy: -403.144537 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -75.499 flat angles C4'-P-C4' energy: -93.575 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -118.856 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: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1303.920749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.920749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.575322 (E_RNA) where: Base-Base interactions energy: -927.318 where: short stacking energy: -382.083 Base-Backbone interact. energy: -1.162 local terms energy: -386.094775 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -86.114 flat angles C4'-P-C4' energy: -76.686 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -103.382 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1248.122219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.122219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.597318 (E_RNA) where: Base-Base interactions energy: -901.401 where: short stacking energy: -389.245 Base-Backbone interact. energy: 1.975 local terms energy: -364.171150 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -88.440 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -102.081 Dist. restrs. and SS energy: 15.475 (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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1115.428971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.428971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.014518 (E_RNA) where: Base-Base interactions energy: -791.766 where: short stacking energy: -334.857 Base-Backbone interact. energy: -2.083 local terms energy: -341.165528 where: bonds (distance) C4'-P energy: -81.066 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -87.886 Dist. restrs. and SS energy: 19.586 (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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1079.178501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.178501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.679342 (E_RNA) where: Base-Base interactions energy: -780.818 where: short stacking energy: -338.906 Base-Backbone interact. energy: -1.695 local terms energy: -323.165904 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -74.127 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 26.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1624.285530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.285530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.530023 (E_RNA) where: Base-Base interactions energy: -1135.423 where: short stacking energy: -479.216 Base-Backbone interact. energy: 1.029 local terms energy: -490.135326 where: bonds (distance) C4'-P energy: -93.573 bonds (distance) P-C4' energy: -93.372 flat angles C4'-P-C4' energy: -94.582 flat angles P-C4'-P energy: -67.503 tors. eta vs tors. theta energy: -141.105 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1550.987199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.987199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.551992 (E_RNA) where: Base-Base interactions energy: -1107.129 where: short stacking energy: -460.357 Base-Backbone interact. energy: 0.443 local terms energy: -446.865707 where: bonds (distance) C4'-P energy: -92.384 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -90.395 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -130.649 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1562.787771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.787771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.151761 (E_RNA) where: Base-Base interactions energy: -1097.197 where: short stacking energy: -475.287 Base-Backbone interact. energy: -2.998 local terms energy: -464.956513 where: bonds (distance) C4'-P energy: -80.402 bonds (distance) P-C4' energy: -78.381 flat angles C4'-P-C4' energy: -96.193 flat angles P-C4'-P energy: -66.229 tors. eta vs tors. theta energy: -143.751 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1537.459418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.459418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.894967 (E_RNA) where: Base-Base interactions energy: -1095.564 where: short stacking energy: -444.105 Base-Backbone interact. energy: 4.126 local terms energy: -447.457379 where: bonds (distance) C4'-P energy: -76.576 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -89.498 flat angles P-C4'-P energy: -64.996 tors. eta vs tors. theta energy: -136.390 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1394.341693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.341693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.838775 (E_RNA) where: Base-Base interactions energy: -1008.200 where: short stacking energy: -401.807 Base-Backbone interact. energy: -2.646 local terms energy: -389.993656 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -78.567 flat angles P-C4'-P energy: -67.542 tors. eta vs tors. theta energy: -106.602 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1373.553249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.553249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.309335 (E_RNA) where: Base-Base interactions energy: -963.924 where: short stacking energy: -380.180 Base-Backbone interact. energy: -2.556 local terms energy: -414.828739 where: bonds (distance) C4'-P energy: -79.001 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -102.936 flat angles P-C4'-P energy: -61.316 tors. eta vs tors. theta energy: -108.709 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1273.635374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.635374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.007943 (E_RNA) where: Base-Base interactions energy: -911.330 where: short stacking energy: -378.154 Base-Backbone interact. energy: 4.946 local terms energy: -377.624009 where: bonds (distance) C4'-P energy: -72.430 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -63.296 tors. eta vs tors. theta energy: -97.355 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1252.515605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.515605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.195648 (E_RNA) where: Base-Base interactions energy: -871.085 where: short stacking energy: -349.981 Base-Backbone interact. energy: -0.666 local terms energy: -390.444984 where: bonds (distance) C4'-P energy: -77.171 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -85.614 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -98.971 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. 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: -1158.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.886376 (E_RNA) where: Base-Base interactions energy: -806.546 where: short stacking energy: -335.583 Base-Backbone interact. energy: -3.338 local terms energy: -367.002991 where: bonds (distance) C4'-P energy: -73.144 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -84.524 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -97.677 Dist. restrs. and SS energy: 18.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1079.373988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.373988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.534485 (E_RNA) where: Base-Base interactions energy: -780.492 where: short stacking energy: -320.553 Base-Backbone interact. energy: -0.843 local terms energy: -321.198791 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -80.103 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -75.215 Dist. restrs. and SS energy: 23.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1620.248379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.248379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.400227 (E_RNA) where: Base-Base interactions energy: -1145.072 where: short stacking energy: -479.975 Base-Backbone interact. energy: 1.018 local terms energy: -477.346467 where: bonds (distance) C4'-P energy: -88.610 bonds (distance) P-C4' energy: -91.558 flat angles C4'-P-C4' energy: -90.524 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -135.387 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1567.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.689998 (E_RNA) where: Base-Base interactions energy: -1128.157 where: short stacking energy: -456.787 Base-Backbone interact. energy: 5.709 local terms energy: -446.241148 where: bonds (distance) C4'-P energy: -85.428 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -100.952 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -128.314 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1562.757576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.757576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.179400 (E_RNA) where: Base-Base interactions energy: -1098.157 where: short stacking energy: -469.124 Base-Backbone interact. energy: -1.556 local terms energy: -465.466532 where: bonds (distance) C4'-P energy: -84.656 bonds (distance) P-C4' energy: -77.009 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -149.014 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1533.119803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.119803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.658498 (E_RNA) where: Base-Base interactions energy: -1068.936 where: short stacking energy: -455.076 Base-Backbone interact. energy: 1.888 local terms energy: -467.610014 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -88.796 flat angles C4'-P-C4' energy: -93.896 flat angles P-C4'-P energy: -62.634 tors. eta vs tors. theta energy: -143.178 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1407.186116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.186116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.549520 (E_RNA) where: Base-Base interactions energy: -988.142 where: short stacking energy: -408.799 Base-Backbone interact. energy: 0.168 local terms energy: -424.575563 where: bonds (distance) C4'-P energy: -82.219 bonds (distance) P-C4' energy: -79.235 flat angles C4'-P-C4' energy: -96.462 flat angles P-C4'-P energy: -56.390 tors. eta vs tors. theta energy: -110.270 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1364.696374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.696374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.651724 (E_RNA) where: Base-Base interactions energy: -982.144 where: short stacking energy: -404.012 Base-Backbone interact. energy: 0.236 local terms energy: -390.743479 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -79.389 flat angles P-C4'-P energy: -61.925 tors. eta vs tors. theta energy: -109.826 Dist. restrs. and SS energy: 7.955 (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: 234 Temperature: 1.200000 Total energy: -1280.268690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.268690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.313404 (E_RNA) where: Base-Base interactions energy: -927.717 where: short stacking energy: -378.898 Base-Backbone interact. energy: 6.458 local terms energy: -376.054365 where: bonds (distance) C4'-P energy: -65.089 bonds (distance) P-C4' energy: -87.059 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -95.492 Dist. restrs. and SS energy: 17.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1300.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.301137 (E_RNA) where: Base-Base interactions energy: -944.842 where: short stacking energy: -401.605 Base-Backbone interact. energy: -0.390 local terms energy: -366.068354 where: bonds (distance) C4'-P energy: -67.487 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -111.563 Dist. restrs. and SS energy: 11.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1123.001268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.001268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.656595 (E_RNA) where: Base-Base interactions energy: -790.398 where: short stacking energy: -325.747 Base-Backbone interact. energy: 1.937 local terms energy: -353.195863 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -85.984 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: 18.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1096.303548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.303548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.658882 (E_RNA) where: Base-Base interactions energy: -785.943 where: short stacking energy: -320.795 Base-Backbone interact. energy: 1.658 local terms energy: -333.374043 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -70.909 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -87.032 Dist. restrs. and SS energy: 21.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1622.129778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.129778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.471962 (E_RNA) where: Base-Base interactions energy: -1149.348 where: short stacking energy: -472.955 Base-Backbone interact. energy: -0.615 local terms energy: -473.508798 where: bonds (distance) C4'-P energy: -85.232 bonds (distance) P-C4' energy: -85.848 flat angles C4'-P-C4' energy: -98.862 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -133.122 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: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1577.323465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.323465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.274665 (E_RNA) where: Base-Base interactions energy: -1121.151 where: short stacking energy: -453.448 Base-Backbone interact. energy: -1.799 local terms energy: -455.324822 where: bonds (distance) C4'-P energy: -72.253 bonds (distance) P-C4' energy: -80.146 flat angles C4'-P-C4' energy: -101.186 flat angles P-C4'-P energy: -67.375 tors. eta vs tors. theta energy: -134.364 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1570.480696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.480696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.818746 (E_RNA) where: Base-Base interactions energy: -1092.905 where: short stacking energy: -457.619 Base-Backbone interact. energy: -1.751 local terms energy: -477.162277 where: bonds (distance) C4'-P energy: -77.291 bonds (distance) P-C4' energy: -88.199 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -67.973 tors. eta vs tors. theta energy: -144.165 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1559.612745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.612745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.083763 (E_RNA) where: Base-Base interactions energy: -1119.724 where: short stacking energy: -458.172 Base-Backbone interact. energy: 6.458 local terms energy: -447.818378 where: bonds (distance) C4'-P energy: -76.010 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -91.258 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -140.579 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1406.298159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.298159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.798656 (E_RNA) where: Base-Base interactions energy: -989.148 where: short stacking energy: -393.397 Base-Backbone interact. energy: -1.887 local terms energy: -424.764594 where: bonds (distance) C4'-P energy: -72.018 bonds (distance) P-C4' energy: -82.325 flat angles C4'-P-C4' energy: -90.198 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -113.636 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1360.387257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.387257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.242470 (E_RNA) where: Base-Base interactions energy: -984.770 where: short stacking energy: -386.584 Base-Backbone interact. energy: 0.721 local terms energy: -387.193327 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -85.750 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -107.504 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1266.221926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.221926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.849255 (E_RNA) where: Base-Base interactions energy: -911.805 where: short stacking energy: -357.686 Base-Backbone interact. energy: -1.446 local terms energy: -362.598452 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -73.407 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -96.834 Dist. restrs. and SS energy: 9.627 (S_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: 235 Temperature: 1.250000 Total energy: -1268.615807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.615807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.654492 (E_RNA) where: Base-Base interactions energy: -894.278 where: short stacking energy: -372.182 Base-Backbone interact. energy: 1.171 local terms energy: -384.547335 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -78.148 flat angles C4'-P-C4' energy: -83.679 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -102.428 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1159.416401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.416401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.760163 (E_RNA) where: Base-Base interactions energy: -830.160 where: short stacking energy: -347.627 Base-Backbone interact. energy: -0.866 local terms energy: -348.733680 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -73.689 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -96.844 Dist. restrs. and SS energy: 20.344 (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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1081.279892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.279892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.811808 (E_RNA) where: Base-Base interactions energy: -797.391 where: short stacking energy: -332.846 Base-Backbone interact. energy: -1.063 local terms energy: -304.357394 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -78.825 Dist. restrs. and SS energy: 21.532 (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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1609.382995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.382995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.051716 (E_RNA) where: Base-Base interactions energy: -1137.127 where: short stacking energy: -472.328 Base-Backbone interact. energy: 0.221 local terms energy: -473.145515 where: bonds (distance) C4'-P energy: -81.758 bonds (distance) P-C4' energy: -89.623 flat angles C4'-P-C4' energy: -97.408 flat angles P-C4'-P energy: -72.640 tors. eta vs tors. theta energy: -131.717 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1567.403826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.403826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.056680 (E_RNA) where: Base-Base interactions energy: -1107.748 where: short stacking energy: -455.126 Base-Backbone interact. energy: 7.797 local terms energy: -469.105668 where: bonds (distance) C4'-P energy: -85.876 bonds (distance) P-C4' energy: -87.057 flat angles C4'-P-C4' energy: -100.106 flat angles P-C4'-P energy: -72.006 tors. eta vs tors. theta energy: -124.060 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1574.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.168633 (E_RNA) where: Base-Base interactions energy: -1106.772 where: short stacking energy: -468.856 Base-Backbone interact. energy: 1.907 local terms energy: -471.303578 where: bonds (distance) C4'-P energy: -88.042 bonds (distance) P-C4' energy: -78.976 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -77.357 tors. eta vs tors. theta energy: -137.087 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1536.839784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.839784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.248564 (E_RNA) where: Base-Base interactions energy: -1080.918 where: short stacking energy: -459.937 Base-Backbone interact. energy: -1.514 local terms energy: -455.816392 where: bonds (distance) C4'-P energy: -70.481 bonds (distance) P-C4' energy: -84.897 flat angles C4'-P-C4' energy: -89.339 flat angles P-C4'-P energy: -69.042 tors. eta vs tors. theta energy: -142.056 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1396.790778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.790778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.621203 (E_RNA) where: Base-Base interactions energy: -998.068 where: short stacking energy: -406.923 Base-Backbone interact. energy: 1.305 local terms energy: -404.858339 where: bonds (distance) C4'-P energy: -67.840 bonds (distance) P-C4' energy: -75.030 flat angles C4'-P-C4' energy: -90.591 flat angles P-C4'-P energy: -59.324 tors. eta vs tors. theta energy: -112.074 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1350.881285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.881285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.529755 (E_RNA) where: Base-Base interactions energy: -960.249 where: short stacking energy: -393.173 Base-Backbone interact. energy: 8.836 local terms energy: -403.116591 where: bonds (distance) C4'-P energy: -72.924 bonds (distance) P-C4' energy: -88.466 flat angles C4'-P-C4' energy: -71.089 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -107.937 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1292.070738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.070738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.207115 (E_RNA) where: Base-Base interactions energy: -918.651 where: short stacking energy: -358.853 Base-Backbone interact. energy: 1.125 local terms energy: -392.680418 where: bonds (distance) C4'-P energy: -72.041 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -98.176 Dist. restrs. and SS energy: 18.136 (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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1269.710629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.710629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.112919 (E_RNA) where: Base-Base interactions energy: -912.704 where: short stacking energy: -357.778 Base-Backbone interact. energy: 3.718 local terms energy: -374.126649 where: bonds (distance) C4'-P energy: -69.061 bonds (distance) P-C4' energy: -71.440 flat angles C4'-P-C4' energy: -70.427 flat angles P-C4'-P energy: -61.365 tors. eta vs tors. theta energy: -101.833 Dist. restrs. and SS energy: 13.402 (S_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: 236 Temperature: 1.300000 Total energy: -1108.526887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.526887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.789455 (E_RNA) where: Base-Base interactions energy: -787.060 where: short stacking energy: -343.976 Base-Backbone interact. energy: 0.435 local terms energy: -354.164548 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -101.983 Dist. restrs. and SS energy: 32.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1100.874955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.874955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.948156 (E_RNA) where: Base-Base interactions energy: -792.013 where: short stacking energy: -337.828 Base-Backbone interact. energy: -0.528 local terms energy: -331.407227 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -74.582 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: 23.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1604.663372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.663372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.373576 (E_RNA) where: Base-Base interactions energy: -1147.836 where: short stacking energy: -476.968 Base-Backbone interact. energy: 1.361 local terms energy: -458.898475 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -82.377 flat angles C4'-P-C4' energy: -98.784 flat angles P-C4'-P energy: -65.827 tors. eta vs tors. theta energy: -140.942 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1598.272632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.272632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.477778 (E_RNA) where: Base-Base interactions energy: -1119.746 where: short stacking energy: -463.253 Base-Backbone interact. energy: -2.225 local terms energy: -477.506759 where: bonds (distance) C4'-P energy: -88.859 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -96.246 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -141.611 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1535.134296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.134296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.716082 (E_RNA) where: Base-Base interactions energy: -1093.767 where: short stacking energy: -451.040 Base-Backbone interact. energy: -2.281 local terms energy: -440.667795 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -76.715 flat angles C4'-P-C4' energy: -102.090 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -127.702 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1528.533745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.533745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.412505 (E_RNA) where: Base-Base interactions energy: -1094.593 where: short stacking energy: -450.082 Base-Backbone interact. energy: -1.613 local terms energy: -433.206062 where: bonds (distance) C4'-P energy: -81.763 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -93.526 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -126.362 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1445.584437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.099183 (E_RNA) where: Base-Base interactions energy: -1030.405 where: short stacking energy: -431.373 Base-Backbone interact. energy: -1.890 local terms energy: -418.804527 where: bonds (distance) C4'-P energy: -71.516 bonds (distance) P-C4' energy: -85.858 flat angles C4'-P-C4' energy: -83.909 flat angles P-C4'-P energy: -56.535 tors. eta vs tors. theta energy: -120.986 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1368.381390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.381390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.293046 (E_RNA) where: Base-Base interactions energy: -974.760 where: short stacking energy: -396.355 Base-Backbone interact. energy: -1.546 local terms energy: -395.987236 where: bonds (distance) C4'-P energy: -79.261 bonds (distance) P-C4' energy: -80.146 flat angles C4'-P-C4' energy: -80.966 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -101.448 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1290.319415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.319415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.552751 (E_RNA) where: Base-Base interactions energy: -947.759 where: short stacking energy: -391.713 Base-Backbone interact. energy: 5.331 local terms energy: -358.124662 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -89.591 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -98.159 Dist. restrs. and SS energy: 10.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1259.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.941662 (E_RNA) where: Base-Base interactions energy: -893.014 where: short stacking energy: -372.293 Base-Backbone interact. energy: -0.314 local terms energy: -378.613411 where: bonds (distance) C4'-P energy: -63.425 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -60.903 tors. eta vs tors. theta energy: -111.538 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1088.852356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.852356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.204734 (E_RNA) where: Base-Base interactions energy: -785.515 where: short stacking energy: -317.658 Base-Backbone interact. energy: -0.718 local terms energy: -329.972088 where: bonds (distance) C4'-P energy: -70.488 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -81.827 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: 27.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1145.236455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.236455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.351920 (E_RNA) where: Base-Base interactions energy: -839.074 where: short stacking energy: -350.043 Base-Backbone interact. energy: -0.365 local terms energy: -323.912166 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -92.444 Dist. restrs. and SS energy: 18.115 (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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1641.928395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.928395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.918393 (E_RNA) where: Base-Base interactions energy: -1171.264 where: short stacking energy: -502.633 Base-Backbone interact. energy: -0.703 local terms energy: -470.951245 where: bonds (distance) C4'-P energy: -78.259 bonds (distance) P-C4' energy: -82.472 flat angles C4'-P-C4' energy: -95.837 flat angles P-C4'-P energy: -67.699 tors. eta vs tors. theta energy: -146.684 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1596.025178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.025178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.063376 (E_RNA) where: Base-Base interactions energy: -1132.637 where: short stacking energy: -463.533 Base-Backbone interact. energy: -1.096 local terms energy: -463.330221 where: bonds (distance) C4'-P energy: -78.907 bonds (distance) P-C4' energy: -75.694 flat angles C4'-P-C4' energy: -98.744 flat angles P-C4'-P energy: -73.501 tors. eta vs tors. theta energy: -136.483 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1534.371349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.371349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.021908 (E_RNA) where: Base-Base interactions energy: -1093.055 where: short stacking energy: -461.829 Base-Backbone interact. energy: -0.103 local terms energy: -443.863423 where: bonds (distance) C4'-P energy: -74.838 bonds (distance) P-C4' energy: -74.159 flat angles C4'-P-C4' energy: -95.677 flat angles P-C4'-P energy: -65.524 tors. eta vs tors. theta energy: -133.664 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1531.667634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.667634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.377540 (E_RNA) where: Base-Base interactions energy: -1081.251 where: short stacking energy: -432.779 Base-Backbone interact. energy: -0.876 local terms energy: -450.250363 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -87.861 flat angles C4'-P-C4' energy: -95.717 flat angles P-C4'-P energy: -65.048 tors. eta vs tors. theta energy: -133.978 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1391.626844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.626844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.913574 (E_RNA) where: Base-Base interactions energy: -1001.943 where: short stacking energy: -416.754 Base-Backbone interact. energy: -1.984 local terms energy: -388.985866 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -56.154 tors. eta vs tors. theta energy: -120.955 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1356.458210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.458210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.558186 (E_RNA) where: Base-Base interactions energy: -974.951 where: short stacking energy: -387.889 Base-Backbone interact. energy: -1.832 local terms energy: -383.775011 where: bonds (distance) C4'-P energy: -73.517 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -84.829 flat angles P-C4'-P energy: -59.853 tors. eta vs tors. theta energy: -105.550 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1326.536580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.536580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.834802 (E_RNA) where: Base-Base interactions energy: -952.078 where: short stacking energy: -373.744 Base-Backbone interact. energy: 6.107 local terms energy: -387.864340 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -75.711 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -59.933 tors. eta vs tors. theta energy: -104.252 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1228.158382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.158382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.903538 (E_RNA) where: Base-Base interactions energy: -888.246 where: short stacking energy: -359.576 Base-Backbone interact. energy: 1.285 local terms energy: -351.943306 where: bonds (distance) C4'-P energy: -72.208 bonds (distance) P-C4' energy: -72.677 flat angles C4'-P-C4' energy: -64.239 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -84.189 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1109.710473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.710473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.181040 (E_RNA) where: Base-Base interactions energy: -800.923 where: short stacking energy: -344.152 Base-Backbone interact. energy: 4.294 local terms energy: -343.551507 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: 30.471 (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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1106.077040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.077040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.816159 (E_RNA) where: Base-Base interactions energy: -793.486 where: short stacking energy: -327.260 Base-Backbone interact. energy: -0.498 local terms energy: -334.832253 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -77.683 flat angles C4'-P-C4' energy: -64.789 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 22.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1629.016583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.016583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.860636 (E_RNA) where: Base-Base interactions energy: -1146.739 where: short stacking energy: -496.867 Base-Backbone interact. energy: -2.685 local terms energy: -481.437071 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -84.792 flat angles C4'-P-C4' energy: -91.787 flat angles P-C4'-P energy: -73.432 tors. eta vs tors. theta energy: -151.230 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1565.972461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.972461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.698159 (E_RNA) where: Base-Base interactions energy: -1111.966 where: short stacking energy: -464.448 Base-Backbone interact. energy: 1.879 local terms energy: -456.611562 where: bonds (distance) C4'-P energy: -78.537 bonds (distance) P-C4' energy: -84.322 flat angles C4'-P-C4' energy: -94.763 flat angles P-C4'-P energy: -64.087 tors. eta vs tors. theta energy: -134.902 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1521.425962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.425962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.437124 (E_RNA) where: Base-Base interactions energy: -1092.261 where: short stacking energy: -455.744 Base-Backbone interact. energy: 1.756 local terms energy: -434.932792 where: bonds (distance) C4'-P energy: -78.438 bonds (distance) P-C4' energy: -78.969 flat angles C4'-P-C4' energy: -97.338 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -123.273 Dist. restrs. and SS energy: 4.011 (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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1537.859021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.859021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.867090 (E_RNA) where: Base-Base interactions energy: -1092.307 where: short stacking energy: -463.745 Base-Backbone interact. energy: -0.372 local terms energy: -446.188528 where: bonds (distance) C4'-P energy: -87.391 bonds (distance) P-C4' energy: -65.357 flat angles C4'-P-C4' energy: -96.469 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -146.674 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1398.464916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.464916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.375966 (E_RNA) where: Base-Base interactions energy: -1000.094 where: short stacking energy: -425.782 Base-Backbone interact. energy: -2.699 local terms energy: -397.582480 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -67.603 flat angles C4'-P-C4' energy: -90.032 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -117.321 Dist. restrs. and SS energy: 1.911 (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: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1390.084806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.084806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.278800 (E_RNA) where: Base-Base interactions energy: -1006.962 where: short stacking energy: -419.864 Base-Backbone interact. energy: -1.739 local terms energy: -384.577548 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -120.781 Dist. restrs. and SS energy: 3.194 (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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1293.261709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.261709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.396219 (E_RNA) where: Base-Base interactions energy: -936.834 where: short stacking energy: -382.113 Base-Backbone interact. energy: 1.446 local terms energy: -371.008122 where: bonds (distance) C4'-P energy: -79.433 bonds (distance) P-C4' energy: -73.404 flat angles C4'-P-C4' energy: -77.046 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -100.654 Dist. restrs. and SS energy: 13.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1230.454914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.454914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.388658 (E_RNA) where: Base-Base interactions energy: -927.784 where: short stacking energy: -387.809 Base-Backbone interact. energy: 5.118 local terms energy: -319.723487 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 11.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1116.241776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.241776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.258089 (E_RNA) where: Base-Base interactions energy: -783.256 where: short stacking energy: -299.312 Base-Backbone interact. energy: -1.945 local terms energy: -346.057340 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -76.088 flat angles C4'-P-C4' energy: -89.916 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: 15.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1106.541210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.541210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.563623 (E_RNA) where: Base-Base interactions energy: -785.721 where: short stacking energy: -326.201 Base-Backbone interact. energy: -3.037 local terms energy: -334.805659 where: bonds (distance) C4'-P energy: -64.488 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -89.954 Dist. restrs. and SS energy: 17.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1665.148491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.148491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.082343 (E_RNA) where: Base-Base interactions energy: -1184.360 where: short stacking energy: -498.707 Base-Backbone interact. energy: -1.894 local terms energy: -479.827449 where: bonds (distance) C4'-P energy: -83.721 bonds (distance) P-C4' energy: -78.581 flat angles C4'-P-C4' energy: -103.365 flat angles P-C4'-P energy: -69.310 tors. eta vs tors. theta energy: -144.849 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1575.854144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.854144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.613963 (E_RNA) where: Base-Base interactions energy: -1125.185 where: short stacking energy: -465.456 Base-Backbone interact. energy: 2.002 local terms energy: -453.431153 where: bonds (distance) C4'-P energy: -80.721 bonds (distance) P-C4' energy: -72.172 flat angles C4'-P-C4' energy: -97.637 flat angles P-C4'-P energy: -65.530 tors. eta vs tors. theta energy: -137.371 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1507.462793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.462793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.468469 (E_RNA) where: Base-Base interactions energy: -1063.538 where: short stacking energy: -439.562 Base-Backbone interact. energy: -1.744 local terms energy: -444.186517 where: bonds (distance) C4'-P energy: -77.789 bonds (distance) P-C4' energy: -73.135 flat angles C4'-P-C4' energy: -103.280 flat angles P-C4'-P energy: -66.785 tors. eta vs tors. theta energy: -123.198 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1527.992789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.992789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.632665 (E_RNA) where: Base-Base interactions energy: -1081.109 where: short stacking energy: -464.762 Base-Backbone interact. energy: 5.639 local terms energy: -454.162781 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -79.636 flat angles C4'-P-C4' energy: -93.304 flat angles P-C4'-P energy: -70.429 tors. eta vs tors. theta energy: -138.735 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1416.495915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.495915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.889320 (E_RNA) where: Base-Base interactions energy: -1008.967 where: short stacking energy: -415.195 Base-Backbone interact. energy: -2.831 local terms energy: -412.090608 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -86.829 flat angles P-C4'-P energy: -56.931 tors. eta vs tors. theta energy: -120.117 Dist. restrs. and SS energy: 7.393 (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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1365.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.961068 (E_RNA) where: Base-Base interactions energy: -980.945 where: short stacking energy: -395.719 Base-Backbone interact. energy: 0.179 local terms energy: -390.194980 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -73.740 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -111.898 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1298.154968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.154968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.181937 (E_RNA) where: Base-Base interactions energy: -931.287 where: short stacking energy: -375.223 Base-Backbone interact. energy: -0.220 local terms energy: -371.675589 where: bonds (distance) C4'-P energy: -69.005 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -84.686 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -101.917 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1234.130552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.130552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.838788 (E_RNA) where: Base-Base interactions energy: -882.267 where: short stacking energy: -348.714 Base-Backbone interact. energy: -2.834 local terms energy: -360.737699 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -79.985 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -91.590 Dist. restrs. and SS energy: 11.708 (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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1111.840799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.840799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.705090 (E_RNA) where: Base-Base interactions energy: -807.719 where: short stacking energy: -326.811 Base-Backbone interact. energy: -0.803 local terms energy: -330.183048 where: bonds (distance) C4'-P energy: -69.176 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -92.307 Dist. restrs. and SS energy: 26.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1042.744698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.744698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.908102 (E_RNA) where: Base-Base interactions energy: -753.226 where: short stacking energy: -298.233 Base-Backbone interact. energy: 3.040 local terms energy: -317.722196 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -71.518 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -76.106 Dist. restrs. and SS energy: 25.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1636.618961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.618961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.644619 (E_RNA) where: Base-Base interactions energy: -1161.925 where: short stacking energy: -490.755 Base-Backbone interact. energy: 4.768 local terms energy: -480.488226 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -93.673 flat angles C4'-P-C4' energy: -98.317 flat angles P-C4'-P energy: -63.696 tors. eta vs tors. theta energy: -142.530 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1604.215642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.215642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.232519 (E_RNA) where: Base-Base interactions energy: -1144.889 where: short stacking energy: -462.495 Base-Backbone interact. energy: -2.500 local terms energy: -457.843407 where: bonds (distance) C4'-P energy: -74.472 bonds (distance) P-C4' energy: -85.427 flat angles C4'-P-C4' energy: -97.395 flat angles P-C4'-P energy: -70.281 tors. eta vs tors. theta energy: -130.268 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1517.295434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.295434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.836698 (E_RNA) where: Base-Base interactions energy: -1060.590 where: short stacking energy: -439.967 Base-Backbone interact. energy: -2.667 local terms energy: -456.579547 where: bonds (distance) C4'-P energy: -86.483 bonds (distance) P-C4' energy: -80.627 flat angles C4'-P-C4' energy: -97.064 flat angles P-C4'-P energy: -65.584 tors. eta vs tors. theta energy: -126.823 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1512.091265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.091265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.412665 (E_RNA) where: Base-Base interactions energy: -1070.555 where: short stacking energy: -455.233 Base-Backbone interact. energy: -3.086 local terms energy: -440.771435 where: bonds (distance) C4'-P energy: -87.906 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -129.782 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1429.710673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.710673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.428629 (E_RNA) where: Base-Base interactions energy: -1020.841 where: short stacking energy: -420.872 Base-Backbone interact. energy: 2.102 local terms energy: -418.689430 where: bonds (distance) C4'-P energy: -72.597 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -93.456 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -119.734 Dist. restrs. and SS energy: 7.718 (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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1392.205279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.205279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.278120 (E_RNA) where: Base-Base interactions energy: -1006.859 where: short stacking energy: -414.147 Base-Backbone interact. energy: 0.636 local terms energy: -391.054889 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -90.193 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -116.712 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1276.663868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.663868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.801135 (E_RNA) where: Base-Base interactions energy: -914.038 where: short stacking energy: -366.108 Base-Backbone interact. energy: 1.107 local terms energy: -376.870426 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -77.515 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: 13.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1227.701868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.701868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.954743 (E_RNA) where: Base-Base interactions energy: -876.170 where: short stacking energy: -355.355 Base-Backbone interact. energy: 0.322 local terms energy: -369.107150 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -74.009 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -96.086 Dist. restrs. and SS energy: 17.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1110.902316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.902316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.009047 (E_RNA) where: Base-Base interactions energy: -801.970 where: short stacking energy: -310.009 Base-Backbone interact. energy: 3.816 local terms energy: -325.855185 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -89.054 Dist. restrs. and SS energy: 13.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1077.185226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.185226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.699770 (E_RNA) where: Base-Base interactions energy: -781.346 where: short stacking energy: -313.741 Base-Backbone interact. energy: 1.308 local terms energy: -316.661489 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -77.176 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: 19.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1634.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.672628 (E_RNA) where: Base-Base interactions energy: -1161.072 where: short stacking energy: -497.299 Base-Backbone interact. energy: -2.362 local terms energy: -472.238368 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -78.894 flat angles C4'-P-C4' energy: -105.510 flat angles P-C4'-P energy: -64.741 tors. eta vs tors. theta energy: -148.917 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: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1570.576409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.576409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.558971 (E_RNA) where: Base-Base interactions energy: -1102.721 where: short stacking energy: -449.206 Base-Backbone interact. energy: -0.434 local terms energy: -468.403601 where: bonds (distance) C4'-P energy: -87.938 bonds (distance) P-C4' energy: -83.050 flat angles C4'-P-C4' energy: -94.981 flat angles P-C4'-P energy: -70.286 tors. eta vs tors. theta energy: -132.149 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1530.150732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.150732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.483703 (E_RNA) where: Base-Base interactions energy: -1085.588 where: short stacking energy: -455.275 Base-Backbone interact. energy: -1.990 local terms energy: -443.905245 where: bonds (distance) C4'-P energy: -75.076 bonds (distance) P-C4' energy: -83.676 flat angles C4'-P-C4' energy: -95.068 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -135.594 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1496.733840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.733840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.539848 (E_RNA) where: Base-Base interactions energy: -1065.051 where: short stacking energy: -435.463 Base-Backbone interact. energy: -1.674 local terms energy: -433.814758 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -88.537 flat angles C4'-P-C4' energy: -98.260 flat angles P-C4'-P energy: -60.050 tors. eta vs tors. theta energy: -119.985 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1427.231380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.231380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.946673 (E_RNA) where: Base-Base interactions energy: -1047.489 where: short stacking energy: -419.167 Base-Backbone interact. energy: -1.365 local terms energy: -386.092446 where: bonds (distance) C4'-P energy: -81.101 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -119.558 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1388.555200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.555200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.304744 (E_RNA) where: Base-Base interactions energy: -994.070 where: short stacking energy: -412.433 Base-Backbone interact. energy: 5.088 local terms energy: -406.323306 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -116.547 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1302.456222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.456222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.438878 (E_RNA) where: Base-Base interactions energy: -937.121 where: short stacking energy: -374.798 Base-Backbone interact. energy: 12.853 local terms energy: -390.171139 where: bonds (distance) C4'-P energy: -76.549 bonds (distance) P-C4' energy: -75.277 flat angles C4'-P-C4' energy: -80.752 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -102.571 Dist. restrs. and SS energy: 11.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1200.967510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.967510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.338011 (E_RNA) where: Base-Base interactions energy: -848.887 where: short stacking energy: -345.968 Base-Backbone interact. energy: 1.171 local terms energy: -369.622517 where: bonds (distance) C4'-P energy: -74.440 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -85.041 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 16.371 (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: 242 Temperature: 1.300000 Total energy: -1087.757382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.757382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.654259 (E_RNA) where: Base-Base interactions energy: -796.744 where: short stacking energy: -314.891 Base-Backbone interact. energy: -1.068 local terms energy: -308.841866 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -82.795 Dist. restrs. and SS energy: 18.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1033.430541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.430541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.735945 (E_RNA) where: Base-Base interactions energy: -758.218 where: short stacking energy: -297.896 Base-Backbone interact. energy: -0.430 local terms energy: -302.087848 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: 27.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1636.516857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.516857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.824075 (E_RNA) where: Base-Base interactions energy: -1157.582 where: short stacking energy: -478.815 Base-Backbone interact. energy: -1.573 local terms energy: -478.668898 where: bonds (distance) C4'-P energy: -83.109 bonds (distance) P-C4' energy: -77.844 flat angles C4'-P-C4' energy: -96.868 flat angles P-C4'-P energy: -76.202 tors. eta vs tors. theta energy: -144.646 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1595.904792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.904792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.982766 (E_RNA) where: Base-Base interactions energy: -1125.151 where: short stacking energy: -468.343 Base-Backbone interact. energy: -0.037 local terms energy: -471.794535 where: bonds (distance) C4'-P energy: -83.844 bonds (distance) P-C4' energy: -82.934 flat angles C4'-P-C4' energy: -97.730 flat angles P-C4'-P energy: -71.136 tors. eta vs tors. theta energy: -136.151 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1546.622332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.622332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.608119 (E_RNA) where: Base-Base interactions energy: -1089.551 where: short stacking energy: -459.745 Base-Backbone interact. energy: 4.152 local terms energy: -463.209190 where: bonds (distance) C4'-P energy: -80.421 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -97.355 flat angles P-C4'-P energy: -67.590 tors. eta vs tors. theta energy: -134.764 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1482.788434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.788434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.919949 (E_RNA) where: Base-Base interactions energy: -1048.778 where: short stacking energy: -419.995 Base-Backbone interact. energy: -3.138 local terms energy: -434.004627 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -78.475 flat angles C4'-P-C4' energy: -99.303 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -120.965 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1435.056997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.056997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.728902 (E_RNA) where: Base-Base interactions energy: -1030.673 where: short stacking energy: -417.571 Base-Backbone interact. energy: 4.982 local terms energy: -420.038180 where: bonds (distance) C4'-P energy: -89.448 bonds (distance) P-C4' energy: -73.343 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -112.176 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1392.644944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.644944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.458280 (E_RNA) where: Base-Base interactions energy: -973.883 where: short stacking energy: -399.890 Base-Backbone interact. energy: -1.603 local terms energy: -419.971823 where: bonds (distance) C4'-P energy: -72.184 bonds (distance) P-C4' energy: -79.989 flat angles C4'-P-C4' energy: -88.522 flat angles P-C4'-P energy: -64.639 tors. eta vs tors. theta energy: -114.637 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1295.194235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.194235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.095419 (E_RNA) where: Base-Base interactions energy: -907.472 where: short stacking energy: -371.017 Base-Backbone interact. energy: 0.532 local terms energy: -403.155661 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -69.849 flat angles C4'-P-C4' energy: -98.686 flat angles P-C4'-P energy: -59.650 tors. eta vs tors. theta energy: -100.407 Dist. restrs. and SS energy: 14.901 (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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1238.393566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.393566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.569441 (E_RNA) where: Base-Base interactions energy: -898.796 where: short stacking energy: -371.571 Base-Backbone interact. energy: 4.959 local terms energy: -352.731576 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -72.992 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -100.876 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1131.359957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.359957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.987671 (E_RNA) where: Base-Base interactions energy: -824.258 where: short stacking energy: -332.594 Base-Backbone interact. energy: -2.588 local terms energy: -326.141026 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -49.526 tors. eta vs tors. theta energy: -84.769 Dist. restrs. and SS energy: 21.628 (S_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: 243 Temperature: 1.350000 Total energy: -1007.896069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.896069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.295116 (E_RNA) where: Base-Base interactions energy: -708.979 where: short stacking energy: -287.153 Base-Backbone interact. energy: 1.217 local terms energy: -323.533214 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -74.626 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: 23.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1630.036379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.036379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.843322 (E_RNA) where: Base-Base interactions energy: -1145.682 where: short stacking energy: -480.391 Base-Backbone interact. energy: -1.753 local terms energy: -483.408764 where: bonds (distance) C4'-P energy: -92.935 bonds (distance) P-C4' energy: -73.274 flat angles C4'-P-C4' energy: -99.759 flat angles P-C4'-P energy: -73.182 tors. eta vs tors. theta energy: -144.258 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1585.161977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.161977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.953451 (E_RNA) where: Base-Base interactions energy: -1129.243 where: short stacking energy: -480.709 Base-Backbone interact. energy: -2.854 local terms energy: -453.856678 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -80.726 flat angles C4'-P-C4' energy: -100.907 flat angles P-C4'-P energy: -57.343 tors. eta vs tors. theta energy: -135.936 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1542.785127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.785127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.277348 (E_RNA) where: Base-Base interactions energy: -1080.337 where: short stacking energy: -455.846 Base-Backbone interact. energy: 2.083 local terms energy: -466.024028 where: bonds (distance) C4'-P energy: -92.308 bonds (distance) P-C4' energy: -79.379 flat angles C4'-P-C4' energy: -93.804 flat angles P-C4'-P energy: -61.828 tors. eta vs tors. theta energy: -138.704 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1478.007692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.007692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.783749 (E_RNA) where: Base-Base interactions energy: -1037.615 where: short stacking energy: -420.114 Base-Backbone interact. energy: 9.487 local terms energy: -451.655721 where: bonds (distance) C4'-P energy: -82.886 bonds (distance) P-C4' energy: -82.596 flat angles C4'-P-C4' energy: -101.774 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -124.589 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1388.904573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.904573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.535995 (E_RNA) where: Base-Base interactions energy: -1002.442 where: short stacking energy: -413.699 Base-Backbone interact. energy: -0.033 local terms energy: -396.060933 where: bonds (distance) C4'-P energy: -71.877 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -88.325 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -116.132 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1352.694246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.694246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.854693 (E_RNA) where: Base-Base interactions energy: -955.722 where: short stacking energy: -378.261 Base-Backbone interact. energy: 4.835 local terms energy: -407.968444 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -92.588 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -105.167 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1261.401799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.401799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.559417 (E_RNA) where: Base-Base interactions energy: -907.067 where: short stacking energy: -360.384 Base-Backbone interact. energy: -0.937 local terms energy: -361.555821 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -79.453 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -91.350 Dist. restrs. and SS energy: 8.158 (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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1253.294316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.294316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.716704 (E_RNA) where: Base-Base interactions energy: -893.985 where: short stacking energy: -351.316 Base-Backbone interact. energy: -2.687 local terms energy: -367.045277 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -108.108 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. 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: -1136.488430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.488430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.089789 (E_RNA) where: Base-Base interactions energy: -816.974 where: short stacking energy: -346.009 Base-Backbone interact. energy: 4.514 local terms energy: -349.630389 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -75.483 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -85.596 Dist. restrs. and SS energy: 25.601 (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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1075.839901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.839901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.370668 (E_RNA) where: Base-Base interactions energy: -781.733 where: short stacking energy: -333.639 Base-Backbone interact. energy: -1.101 local terms energy: -320.536401 where: bonds (distance) C4'-P energy: -65.653 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -70.772 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -83.299 Dist. restrs. and SS energy: 27.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1618.628492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.628492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.746378 (E_RNA) where: Base-Base interactions energy: -1135.574 where: short stacking energy: -483.895 Base-Backbone interact. energy: -0.353 local terms energy: -483.819187 where: bonds (distance) C4'-P energy: -85.435 bonds (distance) P-C4' energy: -84.289 flat angles C4'-P-C4' energy: -97.042 flat angles P-C4'-P energy: -67.868 tors. eta vs tors. theta energy: -149.185 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1595.428091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.428091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.885067 (E_RNA) where: Base-Base interactions energy: -1132.003 where: short stacking energy: -468.147 Base-Backbone interact. energy: 0.809 local terms energy: -465.690908 where: bonds (distance) C4'-P energy: -81.351 bonds (distance) P-C4' energy: -89.943 flat angles C4'-P-C4' energy: -91.493 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -142.653 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1563.155186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.155186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.788141 (E_RNA) where: Base-Base interactions energy: -1136.408 where: short stacking energy: -461.909 Base-Backbone interact. energy: 1.840 local terms energy: -430.220628 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -92.871 flat angles P-C4'-P energy: -56.358 tors. eta vs tors. theta energy: -129.773 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1492.012492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.012492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.626066 (E_RNA) where: Base-Base interactions energy: -1067.934 where: short stacking energy: -446.868 Base-Backbone interact. energy: -1.259 local terms energy: -425.432431 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -83.887 flat angles C4'-P-C4' energy: -88.476 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -121.096 Dist. restrs. and SS energy: 2.614 (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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1422.691573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.691573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.461319 (E_RNA) where: Base-Base interactions energy: -1031.287 where: short stacking energy: -416.972 Base-Backbone interact. energy: -2.795 local terms energy: -398.379289 where: bonds (distance) C4'-P energy: -77.506 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -87.249 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -115.540 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1362.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.794017 (E_RNA) where: Base-Base interactions energy: -965.053 where: short stacking energy: -401.359 Base-Backbone interact. energy: -1.826 local terms energy: -402.915057 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -77.630 flat angles C4'-P-C4' energy: -84.450 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 7.340 (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: 245 Temperature: 1.200000 Total energy: -1306.627953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.627953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.499980 (E_RNA) where: Base-Base interactions energy: -939.071 where: short stacking energy: -374.449 Base-Backbone interact. energy: -1.271 local terms energy: -377.158786 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -71.386 flat angles C4'-P-C4' energy: -89.763 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -99.656 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1247.445424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.445424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.304869 (E_RNA) where: Base-Base interactions energy: -914.303 where: short stacking energy: -369.465 Base-Backbone interact. energy: 4.240 local terms energy: -348.241955 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -101.885 Dist. restrs. and SS energy: 10.859 (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: 245 Temperature: 1.300000 Total energy: -1161.694449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.694449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.187497 (E_RNA) where: Base-Base interactions energy: -823.814 where: short stacking energy: -359.569 Base-Backbone interact. energy: 5.441 local terms energy: -369.814766 where: bonds (distance) C4'-P energy: -75.675 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -101.310 Dist. restrs. and SS energy: 26.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1039.628981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.628981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.642272 (E_RNA) where: Base-Base interactions energy: -740.038 where: short stacking energy: -302.236 Base-Backbone interact. energy: -1.752 local terms energy: -320.852945 where: bonds (distance) C4'-P energy: -69.588 bonds (distance) P-C4' energy: -66.732 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -88.686 Dist. restrs. and SS energy: 23.013 (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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1624.554056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.554056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.361918 (E_RNA) where: Base-Base interactions energy: -1135.327 where: short stacking energy: -486.652 Base-Backbone interact. energy: 1.696 local terms energy: -491.730513 where: bonds (distance) C4'-P energy: -81.822 bonds (distance) P-C4' energy: -84.888 flat angles C4'-P-C4' energy: -110.550 flat angles P-C4'-P energy: -69.563 tors. eta vs tors. theta energy: -144.907 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1598.509172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.509172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.502276 (E_RNA) where: Base-Base interactions energy: -1127.383 where: short stacking energy: -480.103 Base-Backbone interact. energy: -2.018 local terms energy: -470.100301 where: bonds (distance) C4'-P energy: -84.717 bonds (distance) P-C4' energy: -83.598 flat angles C4'-P-C4' energy: -92.699 flat angles P-C4'-P energy: -69.845 tors. eta vs tors. theta energy: -139.241 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1561.603875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.603875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.434786 (E_RNA) where: Base-Base interactions energy: -1117.889 where: short stacking energy: -464.336 Base-Backbone interact. energy: -2.180 local terms energy: -442.365499 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -80.916 flat angles C4'-P-C4' energy: -95.493 flat angles P-C4'-P energy: -66.091 tors. eta vs tors. theta energy: -130.557 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1520.641473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.641473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.132551 (E_RNA) where: Base-Base interactions energy: -1073.338 where: short stacking energy: -444.460 Base-Backbone interact. energy: -2.351 local terms energy: -447.444064 where: bonds (distance) C4'-P energy: -75.402 bonds (distance) P-C4' energy: -88.110 flat angles C4'-P-C4' energy: -92.002 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -123.845 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1422.585434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.585434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.576655 (E_RNA) where: Base-Base interactions energy: -1030.076 where: short stacking energy: -407.943 Base-Backbone interact. energy: -0.377 local terms energy: -395.123762 where: bonds (distance) C4'-P energy: -59.416 bonds (distance) P-C4' energy: -77.568 flat angles C4'-P-C4' energy: -86.737 flat angles P-C4'-P energy: -63.770 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1372.551366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.551366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.515596 (E_RNA) where: Base-Base interactions energy: -990.421 where: short stacking energy: -407.422 Base-Backbone interact. energy: 4.767 local terms energy: -395.861363 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -76.866 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -50.513 tors. eta vs tors. theta energy: -110.262 Dist. restrs. and SS energy: 8.964 (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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1268.318293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.318293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.697169 (E_RNA) where: Base-Base interactions energy: -906.779 where: short stacking energy: -382.602 Base-Backbone interact. energy: 1.128 local terms energy: -379.046322 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -74.307 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -104.675 Dist. restrs. and SS energy: 16.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1250.304115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.304115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.155953 (E_RNA) where: Base-Base interactions energy: -913.978 where: short stacking energy: -343.783 Base-Backbone interact. energy: 0.525 local terms energy: -347.703482 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -83.797 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -96.438 Dist. restrs. and SS energy: 10.852 (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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1160.542898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.878829 (E_RNA) where: Base-Base interactions energy: -842.965 where: short stacking energy: -347.667 Base-Backbone interact. energy: -0.203 local terms energy: -341.711090 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -52.124 tors. eta vs tors. theta energy: -89.742 Dist. restrs. and SS energy: 24.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -991.584692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.488125 (E_RNA) where: Base-Base interactions energy: -701.664 where: short stacking energy: -289.728 Base-Backbone interact. energy: 3.186 local terms energy: -328.009930 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 34.903 (S_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: 247 Temperature: 0.900000 Total energy: -1635.838189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.838189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.818536 (E_RNA) where: Base-Base interactions energy: -1164.800 where: short stacking energy: -506.098 Base-Backbone interact. energy: -0.629 local terms energy: -471.389570 where: bonds (distance) C4'-P energy: -79.141 bonds (distance) P-C4' energy: -81.872 flat angles C4'-P-C4' energy: -101.737 flat angles P-C4'-P energy: -60.753 tors. eta vs tors. theta energy: -147.887 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1599.458873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.458873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.004630 (E_RNA) where: Base-Base interactions energy: -1131.171 where: short stacking energy: -476.197 Base-Backbone interact. energy: -1.230 local terms energy: -467.604059 where: bonds (distance) C4'-P energy: -79.037 bonds (distance) P-C4' energy: -74.992 flat angles C4'-P-C4' energy: -91.393 flat angles P-C4'-P energy: -74.430 tors. eta vs tors. theta energy: -147.752 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1569.144437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.144437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.454554 (E_RNA) where: Base-Base interactions energy: -1128.378 where: short stacking energy: -456.223 Base-Backbone interact. energy: 2.097 local terms energy: -444.172790 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -78.072 flat angles C4'-P-C4' energy: -93.063 flat angles P-C4'-P energy: -65.100 tors. eta vs tors. theta energy: -135.408 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1497.976635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.976635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.957481 (E_RNA) where: Base-Base interactions energy: -1066.238 where: short stacking energy: -433.529 Base-Backbone interact. energy: 0.060 local terms energy: -433.779454 where: bonds (distance) C4'-P energy: -77.211 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -81.395 flat angles P-C4'-P energy: -69.864 tors. eta vs tors. theta energy: -123.764 Dist. restrs. and SS energy: 1.981 (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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1396.838202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.838202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.026968 (E_RNA) where: Base-Base interactions energy: -999.595 where: short stacking energy: -403.886 Base-Backbone interact. energy: 0.619 local terms energy: -403.050700 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -74.317 flat angles C4'-P-C4' energy: -88.857 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -108.723 Dist. restrs. and SS energy: 5.189 (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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1354.176301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.176301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.942076 (E_RNA) where: Base-Base interactions energy: -973.196 where: short stacking energy: -393.052 Base-Backbone interact. energy: -0.314 local terms energy: -392.432719 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -79.049 flat angles C4'-P-C4' energy: -89.656 flat angles P-C4'-P energy: -56.875 tors. eta vs tors. theta energy: -111.874 Dist. restrs. and SS energy: 11.766 (S_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: 247 Temperature: 1.200000 Total energy: -1290.430798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.430798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.725415 (E_RNA) where: Base-Base interactions energy: -910.831 where: short stacking energy: -378.128 Base-Backbone interact. energy: 8.637 local terms energy: -400.530974 where: bonds (distance) C4'-P energy: -77.623 bonds (distance) P-C4' energy: -85.687 flat angles C4'-P-C4' energy: -79.855 flat angles P-C4'-P energy: -58.907 tors. eta vs tors. theta energy: -98.459 Dist. restrs. and SS energy: 12.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1242.710811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.710811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.924166 (E_RNA) where: Base-Base interactions energy: -890.457 where: short stacking energy: -341.278 Base-Backbone interact. energy: 1.365 local terms energy: -364.831622 where: bonds (distance) C4'-P energy: -71.970 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -89.227 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1124.351665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.351665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.687485 (E_RNA) where: Base-Base interactions energy: -810.948 where: short stacking energy: -331.955 Base-Backbone interact. energy: -0.631 local terms energy: -337.108437 where: bonds (distance) C4'-P energy: -72.326 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: 24.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1044.769193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.769193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.054908 (E_RNA) where: Base-Base interactions energy: -720.511 where: short stacking energy: -279.267 Base-Backbone interact. energy: 1.209 local terms energy: -351.753370 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -70.686 flat angles C4'-P-C4' energy: -77.234 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 26.286 (S_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: 248 Temperature: 0.900000 Total energy: -1668.168493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.168493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.687976 (E_RNA) where: Base-Base interactions energy: -1172.479 where: short stacking energy: -478.307 Base-Backbone interact. energy: 0.145 local terms energy: -496.353949 where: bonds (distance) C4'-P energy: -84.794 bonds (distance) P-C4' energy: -88.235 flat angles C4'-P-C4' energy: -102.106 flat angles P-C4'-P energy: -77.533 tors. eta vs tors. theta energy: -143.686 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1611.685637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.685637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.836943 (E_RNA) where: Base-Base interactions energy: -1131.700 where: short stacking energy: -445.535 Base-Backbone interact. energy: 3.858 local terms energy: -485.994939 where: bonds (distance) C4'-P energy: -76.148 bonds (distance) P-C4' energy: -95.867 flat angles C4'-P-C4' energy: -96.038 flat angles P-C4'-P energy: -76.649 tors. eta vs tors. theta energy: -141.293 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1589.850007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.850007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.834785 (E_RNA) where: Base-Base interactions energy: -1133.637 where: short stacking energy: -459.250 Base-Backbone interact. energy: 5.890 local terms energy: -463.087968 where: bonds (distance) C4'-P energy: -88.055 bonds (distance) P-C4' energy: -80.528 flat angles C4'-P-C4' energy: -91.216 flat angles P-C4'-P energy: -69.144 tors. eta vs tors. theta energy: -134.144 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1498.496847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.496847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.799665 (E_RNA) where: Base-Base interactions energy: -1071.338 where: short stacking energy: -446.525 Base-Backbone interact. energy: 1.113 local terms energy: -430.574671 where: bonds (distance) C4'-P energy: -78.732 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -121.665 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1414.658305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.658305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.109107 (E_RNA) where: Base-Base interactions energy: -1014.504 where: short stacking energy: -410.640 Base-Backbone interact. energy: 4.368 local terms energy: -407.972554 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -92.478 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -111.818 Dist. restrs. and SS energy: 3.451 (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: 248 Temperature: 1.150000 Total energy: -1362.619063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.619063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.130083 (E_RNA) where: Base-Base interactions energy: -956.340 where: short stacking energy: -400.098 Base-Backbone interact. energy: 1.312 local terms energy: -415.101790 where: bonds (distance) C4'-P energy: -73.043 bonds (distance) P-C4' energy: -81.588 flat angles C4'-P-C4' energy: -85.922 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -118.908 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1272.368199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.368199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.960182 (E_RNA) where: Base-Base interactions energy: -930.539 where: short stacking energy: -379.415 Base-Backbone interact. energy: 2.943 local terms energy: -367.363911 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -113.435 Dist. restrs. and SS energy: 22.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1232.536018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.536018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.320676 (E_RNA) where: Base-Base interactions energy: -880.298 where: short stacking energy: -353.906 Base-Backbone interact. energy: 6.561 local terms energy: -368.583543 where: bonds (distance) C4'-P energy: -68.851 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -55.747 tors. eta vs tors. theta energy: -98.514 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1129.423788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.423788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.734795 (E_RNA) where: Base-Base interactions energy: -837.829 where: short stacking energy: -339.707 Base-Backbone interact. energy: -0.928 local terms energy: -313.977911 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -94.076 Dist. restrs. and SS energy: 23.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1076.809074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.809074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.849464 (E_RNA) where: Base-Base interactions energy: -777.962 where: short stacking energy: -328.565 Base-Backbone interact. energy: -0.962 local terms energy: -319.925545 where: bonds (distance) C4'-P energy: -62.106 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -87.176 Dist. restrs. and SS energy: 22.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1643.120936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.120936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.782339 (E_RNA) where: Base-Base interactions energy: -1163.619 where: short stacking energy: -493.016 Base-Backbone interact. energy: -1.466 local terms energy: -478.697105 where: bonds (distance) C4'-P energy: -77.752 bonds (distance) P-C4' energy: -89.947 flat angles C4'-P-C4' energy: -95.136 flat angles P-C4'-P energy: -67.175 tors. eta vs tors. theta energy: -148.687 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1592.902072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.902072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.514523 (E_RNA) where: Base-Base interactions energy: -1123.406 where: short stacking energy: -466.909 Base-Backbone interact. energy: -0.193 local terms energy: -469.914647 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -81.387 flat angles C4'-P-C4' energy: -93.995 flat angles P-C4'-P energy: -67.628 tors. eta vs tors. theta energy: -150.309 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1564.698956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.698956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.907886 (E_RNA) where: Base-Base interactions energy: -1107.085 where: short stacking energy: -466.148 Base-Backbone interact. energy: -1.661 local terms energy: -457.162137 where: bonds (distance) C4'-P energy: -71.813 bonds (distance) P-C4' energy: -81.180 flat angles C4'-P-C4' energy: -96.155 flat angles P-C4'-P energy: -67.976 tors. eta vs tors. theta energy: -140.038 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1493.645460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.645460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.896179 (E_RNA) where: Base-Base interactions energy: -1054.435 where: short stacking energy: -432.128 Base-Backbone interact. energy: 0.570 local terms energy: -441.031269 where: bonds (distance) C4'-P energy: -67.309 bonds (distance) P-C4' energy: -90.602 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -67.594 tors. eta vs tors. theta energy: -128.791 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1403.244427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.244427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.071444 (E_RNA) where: Base-Base interactions energy: -986.604 where: short stacking energy: -400.232 Base-Backbone interact. energy: 2.722 local terms energy: -423.189960 where: bonds (distance) C4'-P energy: -80.514 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -95.832 flat angles P-C4'-P energy: -61.563 tors. eta vs tors. theta energy: -117.364 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1401.726127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.726127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.570690 (E_RNA) where: Base-Base interactions energy: -988.041 where: short stacking energy: -403.975 Base-Backbone interact. energy: 4.443 local terms energy: -427.973502 where: bonds (distance) C4'-P energy: -76.627 bonds (distance) P-C4' energy: -79.274 flat angles C4'-P-C4' energy: -92.402 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -120.218 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1302.876083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.876083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.340065 (E_RNA) where: Base-Base interactions energy: -940.755 where: short stacking energy: -390.728 Base-Backbone interact. energy: 2.233 local terms energy: -378.818393 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -72.760 flat angles C4'-P-C4' energy: -87.792 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -103.591 Dist. restrs. and SS energy: 14.464 (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: 249 Temperature: 1.250000 Total energy: -1244.937455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.937455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.149087 (E_RNA) where: Base-Base interactions energy: -895.891 where: short stacking energy: -358.733 Base-Backbone interact. energy: 1.448 local terms energy: -360.706288 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -67.728 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -55.559 tors. eta vs tors. theta energy: -95.008 Dist. restrs. and SS energy: 10.212 (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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1117.418691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.418691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.672753 (E_RNA) where: Base-Base interactions energy: -775.514 where: short stacking energy: -327.523 Base-Backbone interact. energy: -1.472 local terms energy: -361.686583 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -73.383 flat angles C4'-P-C4' energy: -88.234 flat angles P-C4'-P energy: -49.712 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: 21.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1127.450573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.450573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.982322 (E_RNA) where: Base-Base interactions energy: -820.140 where: short stacking energy: -329.965 Base-Backbone interact. energy: -0.995 local terms energy: -321.847617 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -87.288 Dist. restrs. and SS energy: 15.532 (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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1630.390643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.390643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.761456 (E_RNA) where: Base-Base interactions energy: -1151.232 where: short stacking energy: -473.253 Base-Backbone interact. energy: 0.331 local terms energy: -479.860501 where: bonds (distance) C4'-P energy: -80.181 bonds (distance) P-C4' energy: -80.538 flat angles C4'-P-C4' energy: -102.567 flat angles P-C4'-P energy: -69.162 tors. eta vs tors. theta energy: -147.413 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1589.729511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.729511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.487817 (E_RNA) where: Base-Base interactions energy: -1132.967 where: short stacking energy: -471.233 Base-Backbone interact. energy: 3.049 local terms energy: -461.570671 where: bonds (distance) C4'-P energy: -83.993 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -95.034 flat angles P-C4'-P energy: -67.130 tors. eta vs tors. theta energy: -144.670 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1560.604741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.604741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.945999 (E_RNA) where: Base-Base interactions energy: -1130.811 where: short stacking energy: -457.268 Base-Backbone interact. energy: -2.225 local terms energy: -427.909687 where: bonds (distance) C4'-P energy: -73.619 bonds (distance) P-C4' energy: -71.169 flat angles C4'-P-C4' energy: -93.176 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -135.466 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1512.920319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.920319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.497628 (E_RNA) where: Base-Base interactions energy: -1086.977 where: short stacking energy: -441.085 Base-Backbone interact. energy: -1.631 local terms energy: -427.890284 where: bonds (distance) C4'-P energy: -80.723 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -96.654 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -122.929 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1398.270240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.270240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.958654 (E_RNA) where: Base-Base interactions energy: -985.034 where: short stacking energy: -405.403 Base-Backbone interact. energy: 2.396 local terms energy: -419.319825 where: bonds (distance) C4'-P energy: -82.541 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -66.155 tors. eta vs tors. theta energy: -110.818 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1357.258483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.107412 (E_RNA) where: Base-Base interactions energy: -954.067 where: short stacking energy: -379.334 Base-Backbone interact. energy: 4.142 local terms energy: -415.182563 where: bonds (distance) C4'-P energy: -80.283 bonds (distance) P-C4' energy: -66.150 flat angles C4'-P-C4' energy: -92.626 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -118.135 Dist. restrs. and SS energy: 7.849 (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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1256.309756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.309756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.639324 (E_RNA) where: Base-Base interactions energy: -897.286 where: short stacking energy: -379.333 Base-Backbone interact. energy: -0.660 local terms energy: -373.693532 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -59.606 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -57.866 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 15.330 (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: 250 Temperature: 1.250000 Total energy: -1232.554295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.554295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.622528 (E_RNA) where: Base-Base interactions energy: -861.680 where: short stacking energy: -355.369 Base-Backbone interact. energy: -1.559 local terms energy: -382.383782 where: bonds (distance) C4'-P energy: -65.814 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -87.526 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -101.079 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1141.478820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.478820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.723912 (E_RNA) where: Base-Base interactions energy: -826.154 where: short stacking energy: -336.461 Base-Backbone interact. energy: -0.407 local terms energy: -332.162953 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -78.875 Dist. restrs. and SS energy: 17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1118.029306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.029306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.711864 (E_RNA) where: Base-Base interactions energy: -829.552 where: short stacking energy: -343.135 Base-Backbone interact. energy: -3.038 local terms energy: -302.121533 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -87.836 Dist. restrs. and SS energy: 16.683 (S_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: 251 Temperature: 0.900000 Total energy: -1624.508737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.508737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.344000 (E_RNA) where: Base-Base interactions energy: -1137.985 where: short stacking energy: -478.815 Base-Backbone interact. energy: -1.765 local terms energy: -486.594478 where: bonds (distance) C4'-P energy: -77.796 bonds (distance) P-C4' energy: -89.729 flat angles C4'-P-C4' energy: -105.496 flat angles P-C4'-P energy: -68.193 tors. eta vs tors. theta energy: -145.380 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1582.874014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.874014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.447236 (E_RNA) where: Base-Base interactions energy: -1116.081 where: short stacking energy: -468.794 Base-Backbone interact. energy: 6.140 local terms energy: -473.505856 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -87.757 flat angles C4'-P-C4' energy: -100.573 flat angles P-C4'-P energy: -68.889 tors. eta vs tors. theta energy: -143.230 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1550.950992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.950992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.747486 (E_RNA) where: Base-Base interactions energy: -1120.612 where: short stacking energy: -463.508 Base-Backbone interact. energy: 2.371 local terms energy: -433.507414 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -74.918 flat angles C4'-P-C4' energy: -99.433 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -133.462 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1438.248924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.248924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.414878 (E_RNA) where: Base-Base interactions energy: -1021.653 where: short stacking energy: -415.312 Base-Backbone interact. energy: -1.235 local terms energy: -419.526307 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -85.179 flat angles P-C4'-P energy: -66.319 tors. eta vs tors. theta energy: -112.966 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1445.491271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.491271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.393848 (E_RNA) where: Base-Base interactions energy: -1000.556 where: short stacking energy: -399.602 Base-Backbone interact. energy: -2.220 local terms energy: -445.617101 where: bonds (distance) C4'-P energy: -90.252 bonds (distance) P-C4' energy: -78.747 flat angles C4'-P-C4' energy: -94.872 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -123.097 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1334.010957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.010957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.193808 (E_RNA) where: Base-Base interactions energy: -969.148 where: short stacking energy: -398.858 Base-Backbone interact. energy: 1.133 local terms energy: -373.179176 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -88.303 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -113.087 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1332.329297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.329297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.218355 (E_RNA) where: Base-Base interactions energy: -937.408 where: short stacking energy: -392.806 Base-Backbone interact. energy: -1.596 local terms energy: -402.214079 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -84.494 flat angles P-C4'-P energy: -71.111 tors. eta vs tors. theta energy: -119.970 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1211.062173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.062173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.274645 (E_RNA) where: Base-Base interactions energy: -869.025 where: short stacking energy: -360.033 Base-Backbone interact. energy: 4.106 local terms energy: -362.355321 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -74.016 flat angles C4'-P-C4' energy: -78.165 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -103.815 Dist. restrs. and SS energy: 16.212 (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: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1158.466644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.466644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.950926 (E_RNA) where: Base-Base interactions energy: -803.110 where: short stacking energy: -311.110 Base-Backbone interact. energy: 0.650 local terms energy: -369.490636 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -56.522 tors. eta vs tors. theta energy: -91.172 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1048.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.311202 (E_RNA) where: Base-Base interactions energy: -756.979 where: short stacking energy: -305.116 Base-Backbone interact. energy: 3.747 local terms energy: -312.078726 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -67.662 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: 17.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1623.633946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.633946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.685408 (E_RNA) where: Base-Base interactions energy: -1148.647 where: short stacking energy: -489.911 Base-Backbone interact. energy: -3.882 local terms energy: -472.156218 where: bonds (distance) C4'-P energy: -77.530 bonds (distance) P-C4' energy: -78.048 flat angles C4'-P-C4' energy: -95.374 flat angles P-C4'-P energy: -73.032 tors. eta vs tors. theta energy: -148.172 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1583.333114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.333114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.816731 (E_RNA) where: Base-Base interactions energy: -1116.559 where: short stacking energy: -474.826 Base-Backbone interact. energy: 8.323 local terms energy: -476.580318 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -94.280 flat angles C4'-P-C4' energy: -99.455 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -146.384 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1545.909045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.909045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.941991 (E_RNA) where: Base-Base interactions energy: -1088.643 where: short stacking energy: -458.027 Base-Backbone interact. energy: 7.230 local terms energy: -465.529259 where: bonds (distance) C4'-P energy: -86.570 bonds (distance) P-C4' energy: -78.744 flat angles C4'-P-C4' energy: -100.093 flat angles P-C4'-P energy: -62.758 tors. eta vs tors. theta energy: -137.365 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1442.867262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.867262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.490858 (E_RNA) where: Base-Base interactions energy: -1034.326 where: short stacking energy: -415.257 Base-Backbone interact. energy: 1.539 local terms energy: -412.703348 where: bonds (distance) C4'-P energy: -76.179 bonds (distance) P-C4' energy: -81.028 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -111.094 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1453.815182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.815182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.642619 (E_RNA) where: Base-Base interactions energy: -1040.895 where: short stacking energy: -434.267 Base-Backbone interact. energy: 5.130 local terms energy: -421.877656 where: bonds (distance) C4'-P energy: -69.113 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -131.367 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1360.786069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.786069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.336439 (E_RNA) where: Base-Base interactions energy: -963.391 where: short stacking energy: -383.964 Base-Backbone interact. energy: -5.187 local terms energy: -406.758467 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -78.673 flat angles C4'-P-C4' energy: -88.231 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -112.995 Dist. restrs. and SS energy: 14.550 (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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1342.551960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.551960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.294460 (E_RNA) where: Base-Base interactions energy: -970.228 where: short stacking energy: -394.625 Base-Backbone interact. energy: -2.142 local terms energy: -377.924085 where: bonds (distance) C4'-P energy: -69.243 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -81.967 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1208.839346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.839346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.609144 (E_RNA) where: Base-Base interactions energy: -871.003 where: short stacking energy: -351.411 Base-Backbone interact. energy: 5.179 local terms energy: -356.784421 where: bonds (distance) C4'-P energy: -65.558 bonds (distance) P-C4' energy: -74.696 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -94.714 Dist. restrs. and SS energy: 13.770 (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: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1189.128446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.128446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.319133 (E_RNA) where: Base-Base interactions energy: -844.733 where: short stacking energy: -341.312 Base-Backbone interact. energy: -2.404 local terms energy: -358.182939 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -89.783 Dist. restrs. and SS energy: 16.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1068.111345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.111345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.501302 (E_RNA) where: Base-Base interactions energy: -740.452 where: short stacking energy: -290.966 Base-Backbone interact. energy: -2.969 local terms energy: -347.080287 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -60.729 tors. eta vs tors. theta energy: -76.666 Dist. restrs. and SS energy: 22.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1641.414772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.414772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.782335 (E_RNA) where: Base-Base interactions energy: -1153.414 where: short stacking energy: -485.952 Base-Backbone interact. energy: -1.093 local terms energy: -488.275823 where: bonds (distance) C4'-P energy: -80.289 bonds (distance) P-C4' energy: -79.572 flat angles C4'-P-C4' energy: -103.920 flat angles P-C4'-P energy: -76.012 tors. eta vs tors. theta energy: -148.483 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1591.705770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.705770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.290372 (E_RNA) where: Base-Base interactions energy: -1145.707 where: short stacking energy: -479.061 Base-Backbone interact. energy: 10.359 local terms energy: -456.942180 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -72.535 flat angles C4'-P-C4' energy: -90.236 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -144.648 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1573.100725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.100725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.028434 (E_RNA) where: Base-Base interactions energy: -1105.005 where: short stacking energy: -456.727 Base-Backbone interact. energy: 0.451 local terms energy: -470.474413 where: bonds (distance) C4'-P energy: -84.173 bonds (distance) P-C4' energy: -84.705 flat angles C4'-P-C4' energy: -94.386 flat angles P-C4'-P energy: -74.783 tors. eta vs tors. theta energy: -132.427 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1419.950129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.644602 (E_RNA) where: Base-Base interactions energy: -1008.010 where: short stacking energy: -417.730 Base-Backbone interact. energy: -1.002 local terms energy: -415.632635 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -86.461 flat angles C4'-P-C4' energy: -81.224 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -115.608 Dist. restrs. and SS energy: 4.694 (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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1461.871490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.871490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.233236 (E_RNA) where: Base-Base interactions energy: -1035.917 where: short stacking energy: -420.344 Base-Backbone interact. energy: -1.880 local terms energy: -425.436568 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -95.900 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -130.287 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1400.823633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.823633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.535904 (E_RNA) where: Base-Base interactions energy: -1016.469 where: short stacking energy: -417.035 Base-Backbone interact. energy: 7.670 local terms energy: -400.736893 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -80.586 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -118.284 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1316.339314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.339314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.974786 (E_RNA) where: Base-Base interactions energy: -918.441 where: short stacking energy: -374.305 Base-Backbone interact. energy: 6.480 local terms energy: -417.014382 where: bonds (distance) C4'-P energy: -88.099 bonds (distance) P-C4' energy: -80.255 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -118.635 Dist. restrs. and SS energy: 12.635 (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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1214.317784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.317784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.395309 (E_RNA) where: Base-Base interactions energy: -857.583 where: short stacking energy: -353.073 Base-Backbone interact. energy: -2.100 local terms energy: -370.712087 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -71.500 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -95.981 Dist. restrs. and SS energy: 16.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1201.253935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.253935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.314620 (E_RNA) where: Base-Base interactions energy: -869.508 where: short stacking energy: -377.478 Base-Backbone interact. energy: -1.829 local terms energy: -339.978050 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -95.316 Dist. restrs. and SS energy: 10.061 (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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1145.872989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.872989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.303647 (E_RNA) where: Base-Base interactions energy: -792.501 where: short stacking energy: -342.861 Base-Backbone interact. energy: -2.404 local terms energy: -376.399063 where: bonds (distance) C4'-P energy: -78.573 bonds (distance) P-C4' energy: -73.175 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -52.102 tors. eta vs tors. theta energy: -100.608 Dist. restrs. and SS energy: 25.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1624.427071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.427071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.489352 (E_RNA) where: Base-Base interactions energy: -1141.783 where: short stacking energy: -481.037 Base-Backbone interact. energy: 4.684 local terms energy: -488.390485 where: bonds (distance) C4'-P energy: -88.750 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -106.371 flat angles P-C4'-P energy: -74.846 tors. eta vs tors. theta energy: -141.143 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1617.797379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.797379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.742278 (E_RNA) where: Base-Base interactions energy: -1127.370 where: short stacking energy: -476.535 Base-Backbone interact. energy: -0.558 local terms energy: -490.814490 where: bonds (distance) C4'-P energy: -99.070 bonds (distance) P-C4' energy: -90.496 flat angles C4'-P-C4' energy: -98.905 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -147.469 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1580.951201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.951201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.245051 (E_RNA) where: Base-Base interactions energy: -1135.513 where: short stacking energy: -481.225 Base-Backbone interact. energy: 2.290 local terms energy: -449.021320 where: bonds (distance) C4'-P energy: -69.533 bonds (distance) P-C4' energy: -74.759 flat angles C4'-P-C4' energy: -100.165 flat angles P-C4'-P energy: -70.407 tors. eta vs tors. theta energy: -134.157 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1459.854487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.854487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.183614 (E_RNA) where: Base-Base interactions energy: -1049.037 where: short stacking energy: -426.967 Base-Backbone interact. energy: 1.078 local terms energy: -419.224405 where: bonds (distance) C4'-P energy: -70.630 bonds (distance) P-C4' energy: -79.631 flat angles C4'-P-C4' energy: -98.385 flat angles P-C4'-P energy: -57.038 tors. eta vs tors. theta energy: -113.540 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1454.933398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.933398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.201187 (E_RNA) where: Base-Base interactions energy: -1040.166 where: short stacking energy: -431.341 Base-Backbone interact. energy: 1.076 local terms energy: -418.111089 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -95.527 flat angles P-C4'-P energy: -65.273 tors. eta vs tors. theta energy: -122.328 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1396.589998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.589998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.172020 (E_RNA) where: Base-Base interactions energy: -1002.555 where: short stacking energy: -398.239 Base-Backbone interact. energy: 4.761 local terms energy: -410.378689 where: bonds (distance) C4'-P energy: -77.357 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -92.866 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -112.200 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1248.385402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.385402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.581039 (E_RNA) where: Base-Base interactions energy: -874.148 where: short stacking energy: -371.871 Base-Backbone interact. energy: -2.100 local terms energy: -385.332851 where: bonds (distance) C4'-P energy: -73.115 bonds (distance) P-C4' energy: -83.391 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -101.557 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1269.296111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.296111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.772273 (E_RNA) where: Base-Base interactions energy: -917.512 where: short stacking energy: -386.442 Base-Backbone interact. energy: -0.773 local terms energy: -361.487203 where: bonds (distance) C4'-P energy: -74.807 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -110.664 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1125.629948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.629948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.878898 (E_RNA) where: Base-Base interactions energy: -814.481 where: short stacking energy: -336.401 Base-Backbone interact. energy: 9.321 local terms energy: -340.718248 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -86.603 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 20.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1161.527081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.527081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.925613 (E_RNA) where: Base-Base interactions energy: -860.039 where: short stacking energy: -343.893 Base-Backbone interact. energy: -0.234 local terms energy: -309.652053 where: bonds (distance) C4'-P energy: -62.909 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -83.930 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1608.287958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.287958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.216366 (E_RNA) where: Base-Base interactions energy: -1143.066 where: short stacking energy: -468.990 Base-Backbone interact. energy: 4.537 local terms energy: -471.687349 where: bonds (distance) C4'-P energy: -85.114 bonds (distance) P-C4' energy: -73.796 flat angles C4'-P-C4' energy: -101.637 flat angles P-C4'-P energy: -68.890 tors. eta vs tors. theta energy: -142.251 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1596.681071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.681071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.377538 (E_RNA) where: Base-Base interactions energy: -1138.901 where: short stacking energy: -468.815 Base-Backbone interact. energy: -2.505 local terms energy: -456.971115 where: bonds (distance) C4'-P energy: -87.346 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -97.230 flat angles P-C4'-P energy: -69.291 tors. eta vs tors. theta energy: -132.850 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1570.297677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.297677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.420517 (E_RNA) where: Base-Base interactions energy: -1102.227 where: short stacking energy: -448.160 Base-Backbone interact. energy: -0.802 local terms energy: -468.391351 where: bonds (distance) C4'-P energy: -91.527 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -96.967 flat angles P-C4'-P energy: -71.260 tors. eta vs tors. theta energy: -141.079 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1455.101260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.101260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.983448 (E_RNA) where: Base-Base interactions energy: -1022.394 where: short stacking energy: -416.262 Base-Backbone interact. energy: 10.207 local terms energy: -449.796424 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -93.522 flat angles C4'-P-C4' energy: -89.432 flat angles P-C4'-P energy: -63.773 tors. eta vs tors. theta energy: -124.424 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1464.812491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.812491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.172822 (E_RNA) where: Base-Base interactions energy: -1041.416 where: short stacking energy: -420.934 Base-Backbone interact. energy: 0.979 local terms energy: -425.735733 where: bonds (distance) C4'-P energy: -74.444 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -87.930 flat angles P-C4'-P energy: -75.042 tors. eta vs tors. theta energy: -126.230 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1365.213975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.213975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.018395 (E_RNA) where: Base-Base interactions energy: -960.762 where: short stacking energy: -379.039 Base-Backbone interact. energy: -0.352 local terms energy: -417.904275 where: bonds (distance) C4'-P energy: -92.907 bonds (distance) P-C4' energy: -83.201 flat angles C4'-P-C4' energy: -87.543 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -99.494 Dist. restrs. and SS energy: 13.804 (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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1247.380080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.380080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.636754 (E_RNA) where: Base-Base interactions energy: -888.816 where: short stacking energy: -373.073 Base-Backbone interact. energy: 0.369 local terms energy: -373.189593 where: bonds (distance) C4'-P energy: -74.687 bonds (distance) P-C4' energy: -79.662 flat angles C4'-P-C4' energy: -76.222 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -102.398 Dist. restrs. and SS energy: 14.257 (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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1266.026059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.026059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.991311 (E_RNA) where: Base-Base interactions energy: -917.959 where: short stacking energy: -371.840 Base-Backbone interact. energy: 1.901 local terms energy: -365.933181 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -66.122 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -112.243 Dist. restrs. and SS energy: 15.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1137.625299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.625299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.328432 (E_RNA) where: Base-Base interactions energy: -827.952 where: short stacking energy: -350.070 Base-Backbone interact. energy: 0.902 local terms energy: -330.278532 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -64.379 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: 19.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1158.483706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.483706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.242170 (E_RNA) where: Base-Base interactions energy: -820.971 where: short stacking energy: -323.608 Base-Backbone interact. energy: 0.670 local terms energy: -350.941156 where: bonds (distance) C4'-P energy: -76.195 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -84.428 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1623.651492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.651492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.561615 (E_RNA) where: Base-Base interactions energy: -1143.261 where: short stacking energy: -483.925 Base-Backbone interact. energy: -2.739 local terms energy: -478.562041 where: bonds (distance) C4'-P energy: -78.311 bonds (distance) P-C4' energy: -90.235 flat angles C4'-P-C4' energy: -100.514 flat angles P-C4'-P energy: -67.215 tors. eta vs tors. theta energy: -142.286 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1594.695709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.695709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.033289 (E_RNA) where: Base-Base interactions energy: -1122.350 where: short stacking energy: -471.349 Base-Backbone interact. energy: 4.430 local terms energy: -478.112882 where: bonds (distance) C4'-P energy: -79.782 bonds (distance) P-C4' energy: -93.931 flat angles C4'-P-C4' energy: -90.553 flat angles P-C4'-P energy: -64.722 tors. eta vs tors. theta energy: -149.125 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1566.062006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.062006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.638964 (E_RNA) where: Base-Base interactions energy: -1104.064 where: short stacking energy: -446.950 Base-Backbone interact. energy: 1.068 local terms energy: -463.642568 where: bonds (distance) C4'-P energy: -77.101 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -96.455 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -144.190 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: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1432.707816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.707816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.624992 (E_RNA) where: Base-Base interactions energy: -1029.405 where: short stacking energy: -425.763 Base-Backbone interact. energy: 2.486 local terms energy: -411.706535 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -85.322 flat angles P-C4'-P energy: -63.486 tors. eta vs tors. theta energy: -121.550 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1457.975821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.975821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.483085 (E_RNA) where: Base-Base interactions energy: -1035.938 where: short stacking energy: -411.071 Base-Backbone interact. energy: 1.324 local terms energy: -425.869331 where: bonds (distance) C4'-P energy: -68.585 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -92.149 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -120.948 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1359.538168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.538168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.739416 (E_RNA) where: Base-Base interactions energy: -967.362 where: short stacking energy: -388.602 Base-Backbone interact. energy: 1.872 local terms energy: -404.249214 where: bonds (distance) C4'-P energy: -80.202 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -93.008 flat angles P-C4'-P energy: -56.505 tors. eta vs tors. theta energy: -98.093 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1273.868047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.868047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.167812 (E_RNA) where: Base-Base interactions energy: -901.587 where: short stacking energy: -363.325 Base-Backbone interact. energy: -3.460 local terms energy: -381.121216 where: bonds (distance) C4'-P energy: -79.009 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -74.757 flat angles P-C4'-P energy: -64.344 tors. eta vs tors. theta energy: -95.535 Dist. restrs. and SS energy: 12.300 (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: 256 Temperature: 1.250000 Total energy: -1205.900861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.900861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.570626 (E_RNA) where: Base-Base interactions energy: -860.655 where: short stacking energy: -357.717 Base-Backbone interact. energy: -1.547 local terms energy: -368.368495 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -76.916 flat angles C4'-P-C4' energy: -86.278 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -99.873 Dist. restrs. and SS energy: 24.670 (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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1232.677877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.677877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.653454 (E_RNA) where: Base-Base interactions energy: -878.365 where: short stacking energy: -352.617 Base-Backbone interact. energy: 4.600 local terms energy: -369.888230 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -75.923 flat angles C4'-P-C4' energy: -76.716 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -97.892 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1085.801375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.801375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.555080 (E_RNA) where: Base-Base interactions energy: -763.741 where: short stacking energy: -329.689 Base-Backbone interact. energy: -1.431 local terms energy: -345.382462 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -73.716 flat angles C4'-P-C4' energy: -67.246 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: 24.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1632.129369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.129369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.653306 (E_RNA) where: Base-Base interactions energy: -1138.517 where: short stacking energy: -473.189 Base-Backbone interact. energy: -4.098 local terms energy: -490.038432 where: bonds (distance) C4'-P energy: -86.487 bonds (distance) P-C4' energy: -90.300 flat angles C4'-P-C4' energy: -101.315 flat angles P-C4'-P energy: -73.765 tors. eta vs tors. theta energy: -138.171 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1620.171874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.171874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.877793 (E_RNA) where: Base-Base interactions energy: -1153.833 where: short stacking energy: -481.654 Base-Backbone interact. energy: 12.384 local terms energy: -479.429130 where: bonds (distance) C4'-P energy: -78.972 bonds (distance) P-C4' energy: -85.411 flat angles C4'-P-C4' energy: -97.398 flat angles P-C4'-P energy: -75.890 tors. eta vs tors. theta energy: -141.758 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1561.811887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.811887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.491329 (E_RNA) where: Base-Base interactions energy: -1083.655 where: short stacking energy: -464.478 Base-Backbone interact. energy: -0.796 local terms energy: -479.040450 where: bonds (distance) C4'-P energy: -82.100 bonds (distance) P-C4' energy: -89.953 flat angles C4'-P-C4' energy: -97.815 flat angles P-C4'-P energy: -69.012 tors. eta vs tors. theta energy: -140.161 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1505.178725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.178725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.244144 (E_RNA) where: Base-Base interactions energy: -1055.507 where: short stacking energy: -426.119 Base-Backbone interact. energy: 1.091 local terms energy: -451.828092 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -87.683 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -75.845 tors. eta vs tors. theta energy: -123.146 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1390.634275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.634275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.384999 (E_RNA) where: Base-Base interactions energy: -986.765 where: short stacking energy: -409.265 Base-Backbone interact. energy: 7.288 local terms energy: -417.908352 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -78.373 flat angles C4'-P-C4' energy: -88.402 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -117.328 Dist. restrs. and SS energy: 6.751 (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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1329.334100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.334100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.501179 (E_RNA) where: Base-Base interactions energy: -951.198 where: short stacking energy: -402.473 Base-Backbone interact. energy: 4.631 local terms energy: -391.934732 where: bonds (distance) C4'-P energy: -79.298 bonds (distance) P-C4' energy: -69.711 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -114.551 Dist. restrs. and SS energy: 9.167 (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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1337.484036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.484036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.943953 (E_RNA) where: Base-Base interactions energy: -980.889 where: short stacking energy: -408.997 Base-Backbone interact. energy: 2.936 local terms energy: -367.990963 where: bonds (distance) C4'-P energy: -67.568 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -78.536 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -111.862 Dist. restrs. and SS energy: 8.460 (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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1273.466968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.466968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.097513 (E_RNA) where: Base-Base interactions energy: -900.523 where: short stacking energy: -371.328 Base-Backbone interact. energy: 0.627 local terms energy: -383.201554 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -87.555 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -102.858 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1191.716677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.716677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.858006 (E_RNA) where: Base-Base interactions energy: -849.083 where: short stacking energy: -353.874 Base-Backbone interact. energy: -5.310 local terms energy: -356.465067 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -73.801 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -107.056 Dist. restrs. and SS energy: 19.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1111.695622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.695622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.731380 (E_RNA) where: Base-Base interactions energy: -796.538 where: short stacking energy: -310.537 Base-Backbone interact. energy: -0.174 local terms energy: -337.019297 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -73.201 flat angles C4'-P-C4' energy: -76.839 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 22.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1622.252297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.252297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.813798 (E_RNA) where: Base-Base interactions energy: -1121.495 where: short stacking energy: -477.155 Base-Backbone interact. energy: 4.510 local terms energy: -506.828602 where: bonds (distance) C4'-P energy: -90.187 bonds (distance) P-C4' energy: -87.677 flat angles C4'-P-C4' energy: -105.739 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -150.032 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1613.296697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.296697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.129877 (E_RNA) where: Base-Base interactions energy: -1127.763 where: short stacking energy: -455.844 Base-Backbone interact. energy: 0.045 local terms energy: -486.411345 where: bonds (distance) C4'-P energy: -92.204 bonds (distance) P-C4' energy: -81.761 flat angles C4'-P-C4' energy: -98.820 flat angles P-C4'-P energy: -70.785 tors. eta vs tors. theta energy: -142.841 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1569.474046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.474046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.192985 (E_RNA) where: Base-Base interactions energy: -1111.336 where: short stacking energy: -469.325 Base-Backbone interact. energy: 0.905 local terms energy: -460.761517 where: bonds (distance) C4'-P energy: -83.835 bonds (distance) P-C4' energy: -77.846 flat angles C4'-P-C4' energy: -96.471 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -141.660 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1495.772711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.772711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.504798 (E_RNA) where: Base-Base interactions energy: -1047.145 where: short stacking energy: -434.940 Base-Backbone interact. energy: -0.708 local terms energy: -449.651054 where: bonds (distance) C4'-P energy: -81.605 bonds (distance) P-C4' energy: -84.110 flat angles C4'-P-C4' energy: -96.937 flat angles P-C4'-P energy: -62.465 tors. eta vs tors. theta energy: -124.534 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1404.453488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.453488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.160856 (E_RNA) where: Base-Base interactions energy: -996.392 where: short stacking energy: -408.947 Base-Backbone interact. energy: 0.914 local terms energy: -415.683001 where: bonds (distance) C4'-P energy: -78.373 bonds (distance) P-C4' energy: -85.955 flat angles C4'-P-C4' energy: -83.155 flat angles P-C4'-P energy: -58.585 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 6.707 (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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1369.668079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.668079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.420313 (E_RNA) where: Base-Base interactions energy: -962.269 where: short stacking energy: -396.070 Base-Backbone interact. energy: -0.715 local terms energy: -413.435526 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -80.939 flat angles C4'-P-C4' energy: -89.121 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -117.404 Dist. restrs. and SS energy: 6.752 (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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1333.362599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.362599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.247581 (E_RNA) where: Base-Base interactions energy: -946.026 where: short stacking energy: -368.456 Base-Backbone interact. energy: -0.418 local terms energy: -394.803473 where: bonds (distance) C4'-P energy: -81.320 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -103.123 Dist. restrs. and SS energy: 7.885 (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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1280.882693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.882693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.162814 (E_RNA) where: Base-Base interactions energy: -919.186 where: short stacking energy: -369.586 Base-Backbone interact. energy: 1.805 local terms energy: -368.781378 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -73.277 flat angles C4'-P-C4' energy: -88.549 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -100.799 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1199.105929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.105929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.768156 (E_RNA) where: Base-Base interactions energy: -851.112 where: short stacking energy: -348.513 Base-Backbone interact. energy: 4.208 local terms energy: -365.864005 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -74.385 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -101.036 Dist. restrs. and SS energy: 13.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1096.008285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.008285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.759882 (E_RNA) where: Base-Base interactions energy: -784.281 where: short stacking energy: -322.018 Base-Backbone interact. energy: -0.879 local terms energy: -330.599663 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: 19.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1646.450978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.450978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.323538 (E_RNA) where: Base-Base interactions energy: -1161.321 where: short stacking energy: -493.572 Base-Backbone interact. energy: 1.318 local terms energy: -487.320312 where: bonds (distance) C4'-P energy: -80.350 bonds (distance) P-C4' energy: -86.770 flat angles C4'-P-C4' energy: -93.651 flat angles P-C4'-P energy: -75.450 tors. eta vs tors. theta energy: -151.099 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1593.960419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.960419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.667835 (E_RNA) where: Base-Base interactions energy: -1116.306 where: short stacking energy: -467.724 Base-Backbone interact. energy: -1.181 local terms energy: -478.181422 where: bonds (distance) C4'-P energy: -83.410 bonds (distance) P-C4' energy: -87.354 flat angles C4'-P-C4' energy: -100.192 flat angles P-C4'-P energy: -75.217 tors. eta vs tors. theta energy: -132.009 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: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1585.756237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.756237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.722951 (E_RNA) where: Base-Base interactions energy: -1139.999 where: short stacking energy: -470.496 Base-Backbone interact. energy: -2.014 local terms energy: -444.709615 where: bonds (distance) C4'-P energy: -71.149 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -97.842 flat angles P-C4'-P energy: -63.735 tors. eta vs tors. theta energy: -139.122 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1489.449212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.449212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.297629 (E_RNA) where: Base-Base interactions energy: -1056.022 where: short stacking energy: -429.367 Base-Backbone interact. energy: 4.774 local terms energy: -440.049452 where: bonds (distance) C4'-P energy: -78.262 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -92.015 flat angles P-C4'-P energy: -66.177 tors. eta vs tors. theta energy: -121.743 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1399.126611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.126611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.936135 (E_RNA) where: Base-Base interactions energy: -1002.244 where: short stacking energy: -412.281 Base-Backbone interact. energy: -2.804 local terms energy: -398.888794 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -77.285 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -62.556 tors. eta vs tors. theta energy: -106.264 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1376.788663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.788663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.385363 (E_RNA) where: Base-Base interactions energy: -966.016 where: short stacking energy: -392.188 Base-Backbone interact. energy: -0.941 local terms energy: -419.428016 where: bonds (distance) C4'-P energy: -75.040 bonds (distance) P-C4' energy: -77.324 flat angles C4'-P-C4' energy: -86.188 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -117.245 Dist. restrs. and SS energy: 9.597 (S_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: 259 Temperature: 1.200000 Total energy: -1315.872318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.872318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.896928 (E_RNA) where: Base-Base interactions energy: -932.092 where: short stacking energy: -392.625 Base-Backbone interact. energy: -4.052 local terms energy: -392.753174 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -73.241 flat angles C4'-P-C4' energy: -83.968 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -115.016 Dist. restrs. and SS energy: 13.025 (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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1285.310097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.310097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.247916 (E_RNA) where: Base-Base interactions energy: -926.071 where: short stacking energy: -376.925 Base-Backbone interact. energy: -1.140 local terms energy: -365.037487 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -81.336 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1178.906256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.906256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.645558 (E_RNA) where: Base-Base interactions energy: -842.222 where: short stacking energy: -335.135 Base-Backbone interact. energy: -2.572 local terms energy: -353.852001 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -73.644 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: 19.739 (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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1118.641482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.641482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.327238 (E_RNA) where: Base-Base interactions energy: -805.985 where: short stacking energy: -313.846 Base-Backbone interact. energy: -3.254 local terms energy: -329.088831 where: bonds (distance) C4'-P energy: -72.559 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -77.644 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -93.302 Dist. restrs. and SS energy: 19.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1626.612673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.612673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.747016 (E_RNA) where: Base-Base interactions energy: -1135.727 where: short stacking energy: -479.043 Base-Backbone interact. energy: 0.793 local terms energy: -492.812944 where: bonds (distance) C4'-P energy: -84.805 bonds (distance) P-C4' energy: -86.212 flat angles C4'-P-C4' energy: -98.370 flat angles P-C4'-P energy: -84.552 tors. eta vs tors. theta energy: -138.874 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1598.320487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.320487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.627556 (E_RNA) where: Base-Base interactions energy: -1133.130 where: short stacking energy: -458.595 Base-Backbone interact. energy: 0.087 local terms energy: -466.584321 where: bonds (distance) C4'-P energy: -87.189 bonds (distance) P-C4' energy: -81.895 flat angles C4'-P-C4' energy: -98.418 flat angles P-C4'-P energy: -66.662 tors. eta vs tors. theta energy: -132.420 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1574.977014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.977014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.836767 (E_RNA) where: Base-Base interactions energy: -1126.076 where: short stacking energy: -479.141 Base-Backbone interact. energy: -2.713 local terms energy: -447.047354 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -72.123 flat angles C4'-P-C4' energy: -90.539 flat angles P-C4'-P energy: -66.992 tors. eta vs tors. theta energy: -150.024 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1463.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.163898 (E_RNA) where: Base-Base interactions energy: -1048.505 where: short stacking energy: -422.973 Base-Backbone interact. energy: -0.254 local terms energy: -417.404778 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -84.853 flat angles C4'-P-C4' energy: -93.287 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -114.178 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1369.161321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.161321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.194012 (E_RNA) where: Base-Base interactions energy: -991.779 where: short stacking energy: -399.382 Base-Backbone interact. energy: 0.476 local terms energy: -383.891104 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -84.830 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -112.420 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1340.478153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.478153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.955094 (E_RNA) where: Base-Base interactions energy: -962.424 where: short stacking energy: -394.178 Base-Backbone interact. energy: 1.204 local terms energy: -384.735247 where: bonds (distance) C4'-P energy: -65.839 bonds (distance) P-C4' energy: -75.013 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1321.542392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.542392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.507186 (E_RNA) where: Base-Base interactions energy: -951.602 where: short stacking energy: -384.173 Base-Backbone interact. energy: 3.600 local terms energy: -379.505265 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -88.133 flat angles C4'-P-C4' energy: -78.553 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -103.803 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1242.763793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.763793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.444651 (E_RNA) where: Base-Base interactions energy: -873.439 where: short stacking energy: -348.915 Base-Backbone interact. energy: -2.293 local terms energy: -377.712913 where: bonds (distance) C4'-P energy: -88.020 bonds (distance) P-C4' energy: -69.354 flat angles C4'-P-C4' energy: -81.828 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1214.035799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.035799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.319238 (E_RNA) where: Base-Base interactions energy: -879.459 where: short stacking energy: -362.061 Base-Backbone interact. energy: 1.690 local terms energy: -352.550417 where: bonds (distance) C4'-P energy: -65.071 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -60.832 tors. eta vs tors. theta energy: -101.007 Dist. restrs. and SS energy: 16.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1037.818548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.355516 (E_RNA) where: Base-Base interactions energy: -741.757 where: short stacking energy: -306.671 Base-Backbone interact. energy: 2.471 local terms energy: -326.068825 where: bonds (distance) C4'-P energy: -72.350 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -68.687 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: 27.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1626.456714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.456714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.480706 (E_RNA) where: Base-Base interactions energy: -1140.817 where: short stacking energy: -462.507 Base-Backbone interact. energy: -0.557 local terms energy: -486.107297 where: bonds (distance) C4'-P energy: -86.816 bonds (distance) P-C4' energy: -82.804 flat angles C4'-P-C4' energy: -101.894 flat angles P-C4'-P energy: -72.035 tors. eta vs tors. theta energy: -142.559 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1591.597941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.597941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.492782 (E_RNA) where: Base-Base interactions energy: -1127.143 where: short stacking energy: -481.500 Base-Backbone interact. energy: 0.122 local terms energy: -465.472578 where: bonds (distance) C4'-P energy: -81.303 bonds (distance) P-C4' energy: -79.014 flat angles C4'-P-C4' energy: -101.333 flat angles P-C4'-P energy: -64.314 tors. eta vs tors. theta energy: -139.508 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1581.505282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.505282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.441558 (E_RNA) where: Base-Base interactions energy: -1107.411 where: short stacking energy: -469.138 Base-Backbone interact. energy: -0.991 local terms energy: -474.039186 where: bonds (distance) C4'-P energy: -85.768 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -97.918 flat angles P-C4'-P energy: -64.483 tors. eta vs tors. theta energy: -145.577 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1490.562304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.562304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.905020 (E_RNA) where: Base-Base interactions energy: -1046.625 where: short stacking energy: -428.286 Base-Backbone interact. energy: -0.839 local terms energy: -445.441017 where: bonds (distance) C4'-P energy: -76.993 bonds (distance) P-C4' energy: -87.900 flat angles C4'-P-C4' energy: -86.188 flat angles P-C4'-P energy: -66.584 tors. eta vs tors. theta energy: -127.776 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1396.654044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.654044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.151155 (E_RNA) where: Base-Base interactions energy: -987.594 where: short stacking energy: -410.520 Base-Backbone interact. energy: 4.266 local terms energy: -424.823524 where: bonds (distance) C4'-P energy: -72.379 bonds (distance) P-C4' energy: -76.337 flat angles C4'-P-C4' energy: -100.917 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -115.360 Dist. restrs. and SS energy: 11.497 (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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1338.298929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.298929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.951768 (E_RNA) where: Base-Base interactions energy: -934.068 where: short stacking energy: -379.354 Base-Backbone interact. energy: -0.667 local terms energy: -407.216863 where: bonds (distance) C4'-P energy: -83.739 bonds (distance) P-C4' energy: -76.116 flat angles C4'-P-C4' energy: -88.852 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -113.900 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1311.331788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.331788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.079023 (E_RNA) where: Base-Base interactions energy: -947.907 where: short stacking energy: -392.470 Base-Backbone interact. energy: 0.204 local terms energy: -371.376191 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -78.405 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -109.860 Dist. restrs. and SS energy: 7.747 (S_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: 261 Temperature: 1.250000 Total energy: -1255.680337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.680337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.449497 (E_RNA) where: Base-Base interactions energy: -924.868 where: short stacking energy: -375.325 Base-Backbone interact. energy: 5.080 local terms energy: -344.662202 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -54.865 tors. eta vs tors. theta energy: -96.318 Dist. restrs. and SS energy: 8.769 (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: 261 Temperature: 1.300000 Total energy: -1129.089173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.089173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.199084 (E_RNA) where: Base-Base interactions energy: -795.388 where: short stacking energy: -303.052 Base-Backbone interact. energy: -3.404 local terms energy: -342.406610 where: bonds (distance) C4'-P energy: -74.990 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -84.533 Dist. restrs. and SS energy: 12.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1074.528324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.528324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.834920 (E_RNA) where: Base-Base interactions energy: -800.817 where: short stacking energy: -327.672 Base-Backbone interact. energy: -2.068 local terms energy: -285.949731 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 14.307 (S_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: 262 Temperature: 0.900000 Total energy: -1631.051380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.051380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.023529 (E_RNA) where: Base-Base interactions energy: -1153.360 where: short stacking energy: -474.338 Base-Backbone interact. energy: -2.791 local terms energy: -475.873106 where: bonds (distance) C4'-P energy: -87.901 bonds (distance) P-C4' energy: -86.727 flat angles C4'-P-C4' energy: -98.370 flat angles P-C4'-P energy: -65.580 tors. eta vs tors. theta energy: -137.295 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1615.972699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.972699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.896192 (E_RNA) where: Base-Base interactions energy: -1120.031 where: short stacking energy: -485.573 Base-Backbone interact. energy: -0.837 local terms energy: -496.028463 where: bonds (distance) C4'-P energy: -90.129 bonds (distance) P-C4' energy: -92.002 flat angles C4'-P-C4' energy: -95.255 flat angles P-C4'-P energy: -68.299 tors. eta vs tors. theta energy: -150.343 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1568.924228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.690473 (E_RNA) where: Base-Base interactions energy: -1101.396 where: short stacking energy: -463.141 Base-Backbone interact. energy: -0.717 local terms energy: -467.577199 where: bonds (distance) C4'-P energy: -81.359 bonds (distance) P-C4' energy: -82.487 flat angles C4'-P-C4' energy: -89.557 flat angles P-C4'-P energy: -65.694 tors. eta vs tors. theta energy: -148.480 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1496.517526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.517526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.568539 (E_RNA) where: Base-Base interactions energy: -1030.929 where: short stacking energy: -429.198 Base-Backbone interact. energy: 1.867 local terms energy: -469.505977 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -88.752 flat angles C4'-P-C4' energy: -102.188 flat angles P-C4'-P energy: -64.896 tors. eta vs tors. theta energy: -137.447 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1396.907690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.907690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.225605 (E_RNA) where: Base-Base interactions energy: -995.061 where: short stacking energy: -412.909 Base-Backbone interact. energy: 4.046 local terms energy: -418.210896 where: bonds (distance) C4'-P energy: -80.601 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -119.231 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1366.280423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.280423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.130976 (E_RNA) where: Base-Base interactions energy: -964.998 where: short stacking energy: -402.881 Base-Backbone interact. energy: -1.000 local terms energy: -406.132834 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -81.678 flat angles C4'-P-C4' energy: -93.395 flat angles P-C4'-P energy: -57.827 tors. eta vs tors. theta energy: -107.497 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1342.991010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.991010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.303431 (E_RNA) where: Base-Base interactions energy: -955.600 where: short stacking energy: -395.943 Base-Backbone interact. energy: -1.497 local terms energy: -395.206342 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -82.012 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -113.719 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1323.118851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.521069 (E_RNA) where: Base-Base interactions energy: -940.364 where: short stacking energy: -368.723 Base-Backbone interact. energy: -2.368 local terms energy: -388.788864 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -82.501 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -101.914 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1088.464859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.464859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.891260 (E_RNA) where: Base-Base interactions energy: -779.789 where: short stacking energy: -328.178 Base-Backbone interact. energy: -0.547 local terms energy: -331.554675 where: bonds (distance) C4'-P energy: -79.377 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -75.727 Dist. restrs. and SS energy: 23.426 (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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1118.917513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.917513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.995251 (E_RNA) where: Base-Base interactions energy: -789.021 where: short stacking energy: -318.390 Base-Backbone interact. energy: -1.998 local terms energy: -340.976357 where: bonds (distance) C4'-P energy: -68.355 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -95.418 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1635.999547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.999547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.793783 (E_RNA) where: Base-Base interactions energy: -1155.001 where: short stacking energy: -481.864 Base-Backbone interact. energy: -0.156 local terms energy: -481.636619 where: bonds (distance) C4'-P energy: -77.039 bonds (distance) P-C4' energy: -84.798 flat angles C4'-P-C4' energy: -101.696 flat angles P-C4'-P energy: -74.321 tors. eta vs tors. theta energy: -143.783 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1601.972722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.972722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.218281 (E_RNA) where: Base-Base interactions energy: -1119.559 where: short stacking energy: -475.283 Base-Backbone interact. energy: -0.703 local terms energy: -482.956242 where: bonds (distance) C4'-P energy: -86.732 bonds (distance) P-C4' energy: -86.009 flat angles C4'-P-C4' energy: -98.560 flat angles P-C4'-P energy: -69.099 tors. eta vs tors. theta energy: -142.556 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1563.311458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.311458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.465198 (E_RNA) where: Base-Base interactions energy: -1101.010 where: short stacking energy: -469.834 Base-Backbone interact. energy: -2.051 local terms energy: -461.404575 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -84.044 flat angles C4'-P-C4' energy: -97.986 flat angles P-C4'-P energy: -65.996 tors. eta vs tors. theta energy: -142.482 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1482.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.588790 (E_RNA) where: Base-Base interactions energy: -1065.311 where: short stacking energy: -445.876 Base-Backbone interact. energy: 3.167 local terms energy: -422.444344 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -82.118 flat angles C4'-P-C4' energy: -90.784 flat angles P-C4'-P energy: -63.027 tors. eta vs tors. theta energy: -124.432 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1419.765999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.765999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.230251 (E_RNA) where: Base-Base interactions energy: -1001.475 where: short stacking energy: -406.584 Base-Backbone interact. energy: -1.151 local terms energy: -424.604936 where: bonds (distance) C4'-P energy: -85.856 bonds (distance) P-C4' energy: -75.538 flat angles C4'-P-C4' energy: -85.487 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -119.463 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1360.482899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.482899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.766263 (E_RNA) where: Base-Base interactions energy: -964.967 where: short stacking energy: -394.361 Base-Backbone interact. energy: 1.973 local terms energy: -407.772282 where: bonds (distance) C4'-P energy: -68.349 bonds (distance) P-C4' energy: -84.692 flat angles C4'-P-C4' energy: -86.551 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -113.407 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1277.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.118833 (E_RNA) where: Base-Base interactions energy: -906.358 where: short stacking energy: -359.889 Base-Backbone interact. energy: -2.190 local terms energy: -375.570627 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -78.567 flat angles C4'-P-C4' energy: -90.368 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -88.651 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1284.401652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.401652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.673891 (E_RNA) where: Base-Base interactions energy: -942.109 where: short stacking energy: -368.073 Base-Backbone interact. energy: 10.133 local terms energy: -358.698169 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -99.606 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1093.165941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.165941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.163503 (E_RNA) where: Base-Base interactions energy: -805.109 where: short stacking energy: -324.799 Base-Backbone interact. energy: -2.454 local terms energy: -305.599799 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: 19.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1130.466238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.466238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.974739 (E_RNA) where: Base-Base interactions energy: -816.114 where: short stacking energy: -341.588 Base-Backbone interact. energy: -2.420 local terms energy: -327.440806 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -94.456 Dist. restrs. and SS energy: 15.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1632.923993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.923993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.858622 (E_RNA) where: Base-Base interactions energy: -1154.879 where: short stacking energy: -491.799 Base-Backbone interact. energy: -2.078 local terms energy: -476.901686 where: bonds (distance) C4'-P energy: -81.182 bonds (distance) P-C4' energy: -86.012 flat angles C4'-P-C4' energy: -98.747 flat angles P-C4'-P energy: -67.325 tors. eta vs tors. theta energy: -143.635 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1589.184800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.184800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.167639 (E_RNA) where: Base-Base interactions energy: -1120.704 where: short stacking energy: -484.682 Base-Backbone interact. energy: 1.004 local terms energy: -470.467981 where: bonds (distance) C4'-P energy: -83.170 bonds (distance) P-C4' energy: -84.843 flat angles C4'-P-C4' energy: -95.365 flat angles P-C4'-P energy: -65.464 tors. eta vs tors. theta energy: -141.626 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1558.381276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.381276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.065520 (E_RNA) where: Base-Base interactions energy: -1083.774 where: short stacking energy: -464.855 Base-Backbone interact. energy: -2.914 local terms energy: -473.378192 where: bonds (distance) C4'-P energy: -75.822 bonds (distance) P-C4' energy: -88.135 flat angles C4'-P-C4' energy: -101.733 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -143.273 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1468.991979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.991979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.747317 (E_RNA) where: Base-Base interactions energy: -1039.030 where: short stacking energy: -425.707 Base-Backbone interact. energy: -0.485 local terms energy: -432.232221 where: bonds (distance) C4'-P energy: -72.575 bonds (distance) P-C4' energy: -69.847 flat angles C4'-P-C4' energy: -94.007 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -127.956 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1391.262856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.262856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.691674 (E_RNA) where: Base-Base interactions energy: -1004.518 where: short stacking energy: -399.115 Base-Backbone interact. energy: -3.566 local terms energy: -387.607273 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -88.285 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -113.886 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1377.177956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.177956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.743933 (E_RNA) where: Base-Base interactions energy: -994.858 where: short stacking energy: -398.361 Base-Backbone interact. energy: -2.721 local terms energy: -391.165110 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -83.987 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -112.843 Dist. restrs. and SS energy: 11.566 (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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1314.055326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.055326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.062949 (E_RNA) where: Base-Base interactions energy: -933.032 where: short stacking energy: -387.350 Base-Backbone interact. energy: 0.947 local terms energy: -388.977832 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -69.701 flat angles C4'-P-C4' energy: -82.662 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -113.295 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1229.787545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.787545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.707953 (E_RNA) where: Base-Base interactions energy: -872.991 where: short stacking energy: -375.639 Base-Backbone interact. energy: 0.083 local terms energy: -369.799875 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -98.823 Dist. restrs. and SS energy: 12.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1200.854883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.854883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.002735 (E_RNA) where: Base-Base interactions energy: -861.885 where: short stacking energy: -343.829 Base-Backbone interact. energy: 1.581 local terms energy: -357.698995 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -84.553 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -94.266 Dist. restrs. and SS energy: 17.148 (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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1018.803585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.803585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.727712 (E_RNA) where: Base-Base interactions energy: -721.615 where: short stacking energy: -294.596 Base-Backbone interact. energy: -1.801 local terms energy: -326.311310 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -69.342 flat angles C4'-P-C4' energy: -69.053 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: 30.924 (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: 265 Temperature: 0.900000 Total energy: -1632.996799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.996799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.617932 (E_RNA) where: Base-Base interactions energy: -1185.424 where: short stacking energy: -494.594 Base-Backbone interact. energy: 0.495 local terms energy: -448.688793 where: bonds (distance) C4'-P energy: -68.685 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -105.269 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -140.626 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1593.291076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.291076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.515526 (E_RNA) where: Base-Base interactions energy: -1129.254 where: short stacking energy: -467.441 Base-Backbone interact. energy: 0.598 local terms energy: -465.859356 where: bonds (distance) C4'-P energy: -83.463 bonds (distance) P-C4' energy: -81.761 flat angles C4'-P-C4' energy: -96.306 flat angles P-C4'-P energy: -66.534 tors. eta vs tors. theta energy: -137.794 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1547.598340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.598340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.082355 (E_RNA) where: Base-Base interactions energy: -1101.769 where: short stacking energy: -466.437 Base-Backbone interact. energy: 8.609 local terms energy: -455.921733 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -86.474 flat angles C4'-P-C4' energy: -89.708 flat angles P-C4'-P energy: -62.002 tors. eta vs tors. theta energy: -131.691 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1478.704263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.704263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.527483 (E_RNA) where: Base-Base interactions energy: -1068.884 where: short stacking energy: -441.723 Base-Backbone interact. energy: 0.791 local terms energy: -412.433968 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -81.138 flat angles C4'-P-C4' energy: -90.024 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -116.854 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: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1422.216655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.216655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.578921 (E_RNA) where: Base-Base interactions energy: -1033.262 where: short stacking energy: -403.407 Base-Backbone interact. energy: 4.803 local terms energy: -400.119422 where: bonds (distance) C4'-P energy: -68.558 bonds (distance) P-C4' energy: -83.063 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -61.792 tors. eta vs tors. theta energy: -106.484 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1347.195154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.195154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.715585 (E_RNA) where: Base-Base interactions energy: -961.277 where: short stacking energy: -405.341 Base-Backbone interact. energy: 2.250 local terms energy: -394.689129 where: bonds (distance) C4'-P energy: -79.754 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -110.895 Dist. restrs. and SS energy: 6.520 (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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1362.330136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.330136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.485120 (E_RNA) where: Base-Base interactions energy: -974.762 where: short stacking energy: -391.490 Base-Backbone interact. energy: 6.431 local terms energy: -407.154166 where: bonds (distance) C4'-P energy: -90.762 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -90.421 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -102.399 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1218.845417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.845417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.619860 (E_RNA) where: Base-Base interactions energy: -882.629 where: short stacking energy: -358.296 Base-Backbone interact. energy: 1.349 local terms energy: -347.340031 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -76.791 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -95.719 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1169.999574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.999574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.263871 (E_RNA) where: Base-Base interactions energy: -846.895 where: short stacking energy: -348.287 Base-Backbone interact. energy: 2.544 local terms energy: -338.912422 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -97.903 Dist. restrs. and SS energy: 13.264 (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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1066.046310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.046310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.936444 (E_RNA) where: Base-Base interactions energy: -781.020 where: short stacking energy: -314.182 Base-Backbone interact. energy: 0.293 local terms energy: -309.209766 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: 23.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1638.065165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.065165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.067226 (E_RNA) where: Base-Base interactions energy: -1157.768 where: short stacking energy: -488.005 Base-Backbone interact. energy: 0.426 local terms energy: -481.724465 where: bonds (distance) C4'-P energy: -86.771 bonds (distance) P-C4' energy: -91.024 flat angles C4'-P-C4' energy: -103.838 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -137.672 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1594.937556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.937556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.299813 (E_RNA) where: Base-Base interactions energy: -1118.127 where: short stacking energy: -463.616 Base-Backbone interact. energy: -1.690 local terms energy: -476.482795 where: bonds (distance) C4'-P energy: -86.114 bonds (distance) P-C4' energy: -89.035 flat angles C4'-P-C4' energy: -94.686 flat angles P-C4'-P energy: -69.675 tors. eta vs tors. theta energy: -136.973 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1562.362778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.362778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.545949 (E_RNA) where: Base-Base interactions energy: -1126.863 where: short stacking energy: -454.380 Base-Backbone interact. energy: -4.679 local terms energy: -432.003962 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -74.110 flat angles C4'-P-C4' energy: -97.259 flat angles P-C4'-P energy: -63.323 tors. eta vs tors. theta energy: -130.786 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1479.061031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.061031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.389275 (E_RNA) where: Base-Base interactions energy: -1058.371 where: short stacking energy: -443.742 Base-Backbone interact. energy: 1.249 local terms energy: -424.267549 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -91.349 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -131.803 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1422.856257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.856257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.215528 (E_RNA) where: Base-Base interactions energy: -1032.122 where: short stacking energy: -419.884 Base-Backbone interact. energy: -1.392 local terms energy: -392.701644 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -114.517 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1349.364711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.364711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.257427 (E_RNA) where: Base-Base interactions energy: -968.165 where: short stacking energy: -397.654 Base-Backbone interact. energy: -2.806 local terms energy: -384.285707 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -77.527 flat angles P-C4'-P energy: -57.965 tors. eta vs tors. theta energy: -105.015 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1357.514861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.514861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.450823 (E_RNA) where: Base-Base interactions energy: -996.995 where: short stacking energy: -399.036 Base-Backbone interact. energy: 0.320 local terms energy: -369.775676 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -60.932 tors. eta vs tors. theta energy: -104.678 Dist. restrs. and SS energy: 8.936 (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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1244.631663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.674231 (E_RNA) where: Base-Base interactions energy: -887.293 where: short stacking energy: -359.183 Base-Backbone interact. energy: -0.916 local terms energy: -365.464536 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -79.320 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -99.272 Dist. restrs. and SS energy: 9.043 (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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1168.471666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.471666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.955320 (E_RNA) where: Base-Base interactions energy: -842.272 where: short stacking energy: -330.187 Base-Backbone interact. energy: 0.139 local terms energy: -344.822721 where: bonds (distance) C4'-P energy: -68.868 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -79.581 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -90.598 Dist. restrs. and SS energy: 18.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1034.667566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.667566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.378364 (E_RNA) where: Base-Base interactions energy: -764.684 where: short stacking energy: -312.316 Base-Backbone interact. energy: -1.734 local terms energy: -293.960312 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 25.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1637.071281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.071281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.977130 (E_RNA) where: Base-Base interactions energy: -1148.994 where: short stacking energy: -486.030 Base-Backbone interact. energy: -1.250 local terms energy: -487.733078 where: bonds (distance) C4'-P energy: -88.236 bonds (distance) P-C4' energy: -88.238 flat angles C4'-P-C4' energy: -95.508 flat angles P-C4'-P energy: -68.423 tors. eta vs tors. theta energy: -147.328 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1611.632139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.632139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.431317 (E_RNA) where: Base-Base interactions energy: -1141.104 where: short stacking energy: -484.472 Base-Backbone interact. energy: -0.681 local terms energy: -470.645838 where: bonds (distance) C4'-P energy: -81.344 bonds (distance) P-C4' energy: -84.156 flat angles C4'-P-C4' energy: -91.158 flat angles P-C4'-P energy: -71.450 tors. eta vs tors. theta energy: -142.538 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1549.981078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.981078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.925250 (E_RNA) where: Base-Base interactions energy: -1094.186 where: short stacking energy: -438.194 Base-Backbone interact. energy: -0.723 local terms energy: -456.016071 where: bonds (distance) C4'-P energy: -86.174 bonds (distance) P-C4' energy: -80.265 flat angles C4'-P-C4' energy: -92.971 flat angles P-C4'-P energy: -60.056 tors. eta vs tors. theta energy: -136.551 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1489.670058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.670058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.039803 (E_RNA) where: Base-Base interactions energy: -1062.536 where: short stacking energy: -425.215 Base-Backbone interact. energy: 0.042 local terms energy: -430.546180 where: bonds (distance) C4'-P energy: -82.100 bonds (distance) P-C4' energy: -71.900 flat angles C4'-P-C4' energy: -83.509 flat angles P-C4'-P energy: -61.773 tors. eta vs tors. theta energy: -131.264 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1405.213440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.213440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.901074 (E_RNA) where: Base-Base interactions energy: -1012.685 where: short stacking energy: -403.555 Base-Backbone interact. energy: -1.857 local terms energy: -395.359024 where: bonds (distance) C4'-P energy: -74.576 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -114.364 Dist. restrs. and SS energy: 4.688 (S_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: 267 Temperature: 1.150000 Total energy: -1363.470764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.470764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.529225 (E_RNA) where: Base-Base interactions energy: -978.760 where: short stacking energy: -388.714 Base-Backbone interact. energy: -2.438 local terms energy: -393.331884 where: bonds (distance) C4'-P energy: -70.300 bonds (distance) P-C4' energy: -79.800 flat angles C4'-P-C4' energy: -90.563 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -107.329 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1318.101600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.101600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.985577 (E_RNA) where: Base-Base interactions energy: -952.604 where: short stacking energy: -388.389 Base-Backbone interact. energy: 0.362 local terms energy: -371.743597 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -78.968 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -105.936 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1212.208289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.208289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.013645 (E_RNA) where: Base-Base interactions energy: -890.894 where: short stacking energy: -363.261 Base-Backbone interact. energy: 6.207 local terms energy: -333.326741 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -89.411 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1224.951659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.951659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.189642 (E_RNA) where: Base-Base interactions energy: -875.740 where: short stacking energy: -347.727 Base-Backbone interact. energy: -1.520 local terms energy: -356.929952 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -96.152 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1061.301120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.301120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.999104 (E_RNA) where: Base-Base interactions energy: -791.319 where: short stacking energy: -318.231 Base-Backbone interact. energy: 2.500 local terms energy: -299.180516 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: 26.698 (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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1614.239373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.239373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.628049 (E_RNA) where: Base-Base interactions energy: -1143.144 where: short stacking energy: -487.913 Base-Backbone interact. energy: -1.861 local terms energy: -470.623190 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -90.174 flat angles C4'-P-C4' energy: -103.776 flat angles P-C4'-P energy: -65.350 tors. eta vs tors. theta energy: -136.487 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1593.858715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.858715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.918915 (E_RNA) where: Base-Base interactions energy: -1125.703 where: short stacking energy: -463.127 Base-Backbone interact. energy: -1.659 local terms energy: -467.557094 where: bonds (distance) C4'-P energy: -79.113 bonds (distance) P-C4' energy: -80.753 flat angles C4'-P-C4' energy: -101.048 flat angles P-C4'-P energy: -72.209 tors. eta vs tors. theta energy: -134.434 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1557.218574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.218574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.248069 (E_RNA) where: Base-Base interactions energy: -1117.625 where: short stacking energy: -478.185 Base-Backbone interact. energy: 4.423 local terms energy: -445.046516 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -96.298 flat angles P-C4'-P energy: -64.616 tors. eta vs tors. theta energy: -142.057 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1468.774014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.774014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.088576 (E_RNA) where: Base-Base interactions energy: -1037.667 where: short stacking energy: -423.878 Base-Backbone interact. energy: 5.182 local terms energy: -439.603042 where: bonds (distance) C4'-P energy: -85.981 bonds (distance) P-C4' energy: -78.153 flat angles C4'-P-C4' energy: -90.344 flat angles P-C4'-P energy: -54.686 tors. eta vs tors. theta energy: -130.439 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1402.702625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.702625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.415950 (E_RNA) where: Base-Base interactions energy: -1019.599 where: short stacking energy: -416.335 Base-Backbone interact. energy: 0.808 local terms energy: -391.624725 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -76.212 flat angles C4'-P-C4' energy: -89.701 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -110.555 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1376.686117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.686117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.056927 (E_RNA) where: Base-Base interactions energy: -986.690 where: short stacking energy: -404.127 Base-Backbone interact. energy: 0.437 local terms energy: -395.803959 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -73.057 flat angles C4'-P-C4' energy: -90.862 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -117.734 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1316.692976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.692976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.488004 (E_RNA) where: Base-Base interactions energy: -946.936 where: short stacking energy: -385.557 Base-Backbone interact. energy: 1.102 local terms energy: -383.653136 where: bonds (distance) C4'-P energy: -75.879 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -85.088 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -106.358 Dist. restrs. and SS energy: 12.795 (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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1240.965781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.965781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.084555 (E_RNA) where: Base-Base interactions energy: -901.490 where: short stacking energy: -373.066 Base-Backbone interact. energy: -2.989 local terms energy: -351.605828 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -78.618 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -103.224 Dist. restrs. and SS energy: 15.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1201.706973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.706973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.887643 (E_RNA) where: Base-Base interactions energy: -857.536 where: short stacking energy: -345.688 Base-Backbone interact. energy: -0.202 local terms energy: -353.149507 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -85.631 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -88.726 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1083.648426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.648426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.527043 (E_RNA) where: Base-Base interactions energy: -766.442 where: short stacking energy: -328.670 Base-Backbone interact. energy: 6.239 local terms energy: -347.324093 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -88.686 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -88.600 Dist. restrs. and SS energy: 23.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1633.877300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.877300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.232115 (E_RNA) where: Base-Base interactions energy: -1140.569 where: short stacking energy: -484.786 Base-Backbone interact. energy: 1.028 local terms energy: -495.691215 where: bonds (distance) C4'-P energy: -84.569 bonds (distance) P-C4' energy: -95.543 flat angles C4'-P-C4' energy: -104.098 flat angles P-C4'-P energy: -65.598 tors. eta vs tors. theta energy: -145.885 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1605.742327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.742327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.705845 (E_RNA) where: Base-Base interactions energy: -1142.068 where: short stacking energy: -465.933 Base-Backbone interact. energy: -2.574 local terms energy: -462.064199 where: bonds (distance) C4'-P energy: -80.349 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -94.890 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -138.859 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: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1585.601280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.601280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.617110 (E_RNA) where: Base-Base interactions energy: -1105.265 where: short stacking energy: -464.522 Base-Backbone interact. energy: -1.051 local terms energy: -480.301115 where: bonds (distance) C4'-P energy: -91.776 bonds (distance) P-C4' energy: -83.702 flat angles C4'-P-C4' energy: -99.709 flat angles P-C4'-P energy: -67.640 tors. eta vs tors. theta energy: -137.474 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1484.385114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.385114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.362063 (E_RNA) where: Base-Base interactions energy: -1061.652 where: short stacking energy: -426.799 Base-Backbone interact. energy: -3.000 local terms energy: -425.710285 where: bonds (distance) C4'-P energy: -75.586 bonds (distance) P-C4' energy: -64.442 flat angles C4'-P-C4' energy: -89.448 flat angles P-C4'-P energy: -70.167 tors. eta vs tors. theta energy: -126.067 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1383.930949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.930949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.197003 (E_RNA) where: Base-Base interactions energy: -965.149 where: short stacking energy: -391.478 Base-Backbone interact. energy: 2.518 local terms energy: -431.566171 where: bonds (distance) C4'-P energy: -79.830 bonds (distance) P-C4' energy: -92.038 flat angles C4'-P-C4' energy: -89.386 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -114.620 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1346.806356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.806356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.453409 (E_RNA) where: Base-Base interactions energy: -959.020 where: short stacking energy: -387.438 Base-Backbone interact. energy: -1.420 local terms energy: -392.013206 where: bonds (distance) C4'-P energy: -78.208 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -72.417 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -111.826 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1320.147986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.147986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.771642 (E_RNA) where: Base-Base interactions energy: -969.514 where: short stacking energy: -388.771 Base-Backbone interact. energy: 0.620 local terms energy: -357.877712 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -100.638 Dist. restrs. and SS energy: 6.624 (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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1248.973920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.973920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.168592 (E_RNA) where: Base-Base interactions energy: -917.941 where: short stacking energy: -381.405 Base-Backbone interact. energy: 1.828 local terms energy: -348.055992 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -103.891 Dist. restrs. and SS energy: 15.195 (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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1185.517672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.517672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.248941 (E_RNA) where: Base-Base interactions energy: -839.579 where: short stacking energy: -348.173 Base-Backbone interact. energy: 0.986 local terms energy: -359.656647 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -88.857 flat angles P-C4'-P energy: -53.751 tors. eta vs tors. theta energy: -94.624 Dist. restrs. and SS energy: 12.731 (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: 269 Temperature: 1.350000 Total energy: -1063.272002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.272002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.341068 (E_RNA) where: Base-Base interactions energy: -760.752 where: short stacking energy: -306.551 Base-Backbone interact. energy: 0.613 local terms energy: -331.201463 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: 28.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1632.083841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.083841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.107198 (E_RNA) where: Base-Base interactions energy: -1138.735 where: short stacking energy: -469.286 Base-Backbone interact. energy: 2.114 local terms energy: -496.485578 where: bonds (distance) C4'-P energy: -93.442 bonds (distance) P-C4' energy: -81.239 flat angles C4'-P-C4' energy: -109.381 flat angles P-C4'-P energy: -69.605 tors. eta vs tors. theta energy: -142.819 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1596.151209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.151209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.804607 (E_RNA) where: Base-Base interactions energy: -1121.657 where: short stacking energy: -461.428 Base-Backbone interact. energy: 1.807 local terms energy: -476.955099 where: bonds (distance) C4'-P energy: -94.582 bonds (distance) P-C4' energy: -79.084 flat angles C4'-P-C4' energy: -101.471 flat angles P-C4'-P energy: -70.748 tors. eta vs tors. theta energy: -131.070 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1568.058797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.058797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.335649 (E_RNA) where: Base-Base interactions energy: -1132.782 where: short stacking energy: -463.858 Base-Backbone interact. energy: 4.695 local terms energy: -441.248436 where: bonds (distance) C4'-P energy: -73.028 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -91.581 flat angles P-C4'-P energy: -58.803 tors. eta vs tors. theta energy: -138.183 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1488.474856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.474856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.338171 (E_RNA) where: Base-Base interactions energy: -1081.637 where: short stacking energy: -424.867 Base-Backbone interact. energy: 3.383 local terms energy: -412.084084 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -85.226 flat angles P-C4'-P energy: -66.488 tors. eta vs tors. theta energy: -118.041 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1407.788677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.788677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.385125 (E_RNA) where: Base-Base interactions energy: -985.064 where: short stacking energy: -418.411 Base-Backbone interact. energy: 2.533 local terms energy: -431.853959 where: bonds (distance) C4'-P energy: -82.206 bonds (distance) P-C4' energy: -84.108 flat angles C4'-P-C4' energy: -87.073 flat angles P-C4'-P energy: -67.313 tors. eta vs tors. theta energy: -111.155 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1363.231663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.231663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.888723 (E_RNA) where: Base-Base interactions energy: -978.890 where: short stacking energy: -403.572 Base-Backbone interact. energy: -1.213 local terms energy: -397.785373 where: bonds (distance) C4'-P energy: -74.987 bonds (distance) P-C4' energy: -77.880 flat angles C4'-P-C4' energy: -86.004 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -110.015 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1294.153983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.153983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.831658 (E_RNA) where: Base-Base interactions energy: -925.677 where: short stacking energy: -361.848 Base-Backbone interact. energy: 4.323 local terms energy: -380.477570 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -78.874 flat angles C4'-P-C4' energy: -90.906 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -102.243 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1278.085947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.085947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.168382 (E_RNA) where: Base-Base interactions energy: -920.264 where: short stacking energy: -389.442 Base-Backbone interact. energy: 5.929 local terms energy: -379.833474 where: bonds (distance) C4'-P energy: -78.846 bonds (distance) P-C4' energy: -77.014 flat angles C4'-P-C4' energy: -72.121 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -102.338 Dist. restrs. and SS energy: 16.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1206.713313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.713313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.727142 (E_RNA) where: Base-Base interactions energy: -842.828 where: short stacking energy: -348.810 Base-Backbone interact. energy: 0.509 local terms energy: -375.407512 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -109.421 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1045.978121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.978121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.370233 (E_RNA) where: Base-Base interactions energy: -745.926 where: short stacking energy: -302.194 Base-Backbone interact. energy: 2.044 local terms energy: -326.488499 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -82.381 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: 24.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1624.932869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.932869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.828064 (E_RNA) where: Base-Base interactions energy: -1155.936 where: short stacking energy: -494.485 Base-Backbone interact. energy: -0.830 local terms energy: -470.062437 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -78.342 flat angles C4'-P-C4' energy: -104.639 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -143.287 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1590.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.596261 (E_RNA) where: Base-Base interactions energy: -1128.409 where: short stacking energy: -453.442 Base-Backbone interact. energy: -3.133 local terms energy: -460.054169 where: bonds (distance) C4'-P energy: -75.187 bonds (distance) P-C4' energy: -76.374 flat angles C4'-P-C4' energy: -98.437 flat angles P-C4'-P energy: -74.295 tors. eta vs tors. theta energy: -135.761 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1565.638033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.638033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.116174 (E_RNA) where: Base-Base interactions energy: -1118.029 where: short stacking energy: -477.458 Base-Backbone interact. energy: -2.356 local terms energy: -447.731448 where: bonds (distance) C4'-P energy: -67.794 bonds (distance) P-C4' energy: -79.185 flat angles C4'-P-C4' energy: -101.964 flat angles P-C4'-P energy: -62.781 tors. eta vs tors. theta energy: -136.007 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1498.696335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.696335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.469121 (E_RNA) where: Base-Base interactions energy: -1071.380 where: short stacking energy: -439.223 Base-Backbone interact. energy: 4.369 local terms energy: -433.458236 where: bonds (distance) C4'-P energy: -80.136 bonds (distance) P-C4' energy: -80.127 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -132.994 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1397.197417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.197417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.704938 (E_RNA) where: Base-Base interactions energy: -986.043 where: short stacking energy: -402.206 Base-Backbone interact. energy: 4.760 local terms energy: -421.421473 where: bonds (distance) C4'-P energy: -75.269 bonds (distance) P-C4' energy: -79.835 flat angles C4'-P-C4' energy: -89.826 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -111.564 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1329.442687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.442687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.953934 (E_RNA) where: Base-Base interactions energy: -952.671 where: short stacking energy: -375.660 Base-Backbone interact. energy: -0.804 local terms energy: -387.479124 where: bonds (distance) C4'-P energy: -72.000 bonds (distance) P-C4' energy: -75.712 flat angles C4'-P-C4' energy: -90.872 flat angles P-C4'-P energy: -58.189 tors. eta vs tors. theta energy: -90.705 Dist. restrs. and SS energy: 11.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1324.914909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.914909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.267504 (E_RNA) where: Base-Base interactions energy: -924.885 where: short stacking energy: -375.583 Base-Backbone interact. energy: -0.730 local terms energy: -404.652242 where: bonds (distance) C4'-P energy: -77.107 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -87.265 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -114.191 Dist. restrs. and SS energy: 5.353 (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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1234.886978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.886978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.001769 (E_RNA) where: Base-Base interactions energy: -864.930 where: short stacking energy: -361.826 Base-Backbone interact. energy: 3.038 local terms energy: -386.109359 where: bonds (distance) C4'-P energy: -75.358 bonds (distance) P-C4' energy: -76.562 flat angles C4'-P-C4' energy: -74.731 flat angles P-C4'-P energy: -56.595 tors. eta vs tors. theta energy: -102.864 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1176.839568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.839568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.959073 (E_RNA) where: Base-Base interactions energy: -859.112 where: short stacking energy: -324.818 Base-Backbone interact. energy: -1.682 local terms energy: -325.164911 where: bonds (distance) C4'-P energy: -73.714 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -72.559 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -84.375 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1080.524345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.524345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.586010 (E_RNA) where: Base-Base interactions energy: -784.842 where: short stacking energy: -318.355 Base-Backbone interact. energy: 0.677 local terms energy: -327.420955 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -81.525 Dist. restrs. and SS energy: 31.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1616.083315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.083315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.676960 (E_RNA) where: Base-Base interactions energy: -1140.553 where: short stacking energy: -479.729 Base-Backbone interact. energy: -0.085 local terms energy: -477.039182 where: bonds (distance) C4'-P energy: -84.875 bonds (distance) P-C4' energy: -81.474 flat angles C4'-P-C4' energy: -96.958 flat angles P-C4'-P energy: -69.340 tors. eta vs tors. theta energy: -144.393 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1592.609435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.609435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.813433 (E_RNA) where: Base-Base interactions energy: -1116.074 where: short stacking energy: -464.444 Base-Backbone interact. energy: -0.862 local terms energy: -476.878190 where: bonds (distance) C4'-P energy: -81.615 bonds (distance) P-C4' energy: -95.454 flat angles C4'-P-C4' energy: -93.885 flat angles P-C4'-P energy: -70.086 tors. eta vs tors. theta energy: -135.837 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1530.382819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.382819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.321511 (E_RNA) where: Base-Base interactions energy: -1070.159 where: short stacking energy: -456.774 Base-Backbone interact. energy: 3.446 local terms energy: -465.609178 where: bonds (distance) C4'-P energy: -87.564 bonds (distance) P-C4' energy: -83.928 flat angles C4'-P-C4' energy: -91.718 flat angles P-C4'-P energy: -68.742 tors. eta vs tors. theta energy: -133.657 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1544.249212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.249212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.559802 (E_RNA) where: Base-Base interactions energy: -1091.601 where: short stacking energy: -445.293 Base-Backbone interact. energy: -1.582 local terms energy: -452.376313 where: bonds (distance) C4'-P energy: -83.909 bonds (distance) P-C4' energy: -85.666 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -61.827 tors. eta vs tors. theta energy: -130.760 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1388.872724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.872724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.787036 (E_RNA) where: Base-Base interactions energy: -981.289 where: short stacking energy: -418.806 Base-Backbone interact. energy: -1.647 local terms energy: -414.850412 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -91.376 flat angles P-C4'-P energy: -64.111 tors. eta vs tors. theta energy: -118.076 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1343.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.591305 (E_RNA) where: Base-Base interactions energy: -966.268 where: short stacking energy: -399.025 Base-Backbone interact. energy: 3.546 local terms energy: -392.869441 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -92.762 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -112.308 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1302.310834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.310834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.597310 (E_RNA) where: Base-Base interactions energy: -927.418 where: short stacking energy: -377.673 Base-Backbone interact. energy: 4.641 local terms energy: -388.820109 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -72.421 flat angles C4'-P-C4' energy: -85.617 flat angles P-C4'-P energy: -62.555 tors. eta vs tors. theta energy: -99.704 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1238.476377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.476377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.049369 (E_RNA) where: Base-Base interactions energy: -876.332 where: short stacking energy: -373.936 Base-Backbone interact. energy: -0.553 local terms energy: -378.164346 where: bonds (distance) C4'-P energy: -77.309 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -80.215 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -100.375 Dist. restrs. and SS energy: 16.573 (S_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: 272 Temperature: 1.300000 Total energy: -1208.239881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.239881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.457690 (E_RNA) where: Base-Base interactions energy: -884.656 where: short stacking energy: -326.445 Base-Backbone interact. energy: -1.313 local terms energy: -332.489183 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -91.869 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1088.519721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.519721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.244578 (E_RNA) where: Base-Base interactions energy: -797.838 where: short stacking energy: -343.751 Base-Backbone interact. energy: -1.460 local terms energy: -317.946798 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -77.032 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -86.191 Dist. restrs. and SS energy: 28.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1605.775560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.317478 (E_RNA) where: Base-Base interactions energy: -1145.318 where: short stacking energy: -471.196 Base-Backbone interact. energy: -2.109 local terms energy: -459.890213 where: bonds (distance) C4'-P energy: -81.458 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -96.386 flat angles P-C4'-P energy: -65.005 tors. eta vs tors. theta energy: -136.845 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1587.173513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.173513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.936146 (E_RNA) where: Base-Base interactions energy: -1143.477 where: short stacking energy: -471.992 Base-Backbone interact. energy: 2.324 local terms energy: -446.783024 where: bonds (distance) C4'-P energy: -79.173 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -91.789 flat angles P-C4'-P energy: -65.879 tors. eta vs tors. theta energy: -139.510 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1524.172066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.172066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.139528 (E_RNA) where: Base-Base interactions energy: -1071.791 where: short stacking energy: -428.803 Base-Backbone interact. energy: 0.236 local terms energy: -453.584724 where: bonds (distance) C4'-P energy: -81.596 bonds (distance) P-C4' energy: -85.521 flat angles C4'-P-C4' energy: -96.331 flat angles P-C4'-P energy: -66.305 tors. eta vs tors. theta energy: -123.831 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1563.547145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.547145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.608808 (E_RNA) where: Base-Base interactions energy: -1121.150 where: short stacking energy: -455.888 Base-Backbone interact. energy: 0.813 local terms energy: -444.272444 where: bonds (distance) C4'-P energy: -64.628 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -102.819 flat angles P-C4'-P energy: -66.785 tors. eta vs tors. theta energy: -131.852 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1368.582667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.582667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.595447 (E_RNA) where: Base-Base interactions energy: -996.307 where: short stacking energy: -406.188 Base-Backbone interact. energy: 0.654 local terms energy: -380.942052 where: bonds (distance) C4'-P energy: -81.515 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -76.642 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -112.883 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1315.741238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.741238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.309868 (E_RNA) where: Base-Base interactions energy: -933.533 where: short stacking energy: -374.910 Base-Backbone interact. energy: -2.032 local terms energy: -392.744451 where: bonds (distance) C4'-P energy: -81.121 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -76.980 flat angles P-C4'-P energy: -63.216 tors. eta vs tors. theta energy: -104.370 Dist. restrs. and SS energy: 12.569 (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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1282.107289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.107289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.651696 (E_RNA) where: Base-Base interactions energy: -936.696 where: short stacking energy: -355.705 Base-Backbone interact. energy: -1.846 local terms energy: -348.110130 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -96.923 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1234.004579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.004579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.861559 (E_RNA) where: Base-Base interactions energy: -882.718 where: short stacking energy: -357.414 Base-Backbone interact. energy: 0.375 local terms energy: -363.518819 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -88.886 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: 11.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1207.637091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.637091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.748375 (E_RNA) where: Base-Base interactions energy: -853.689 where: short stacking energy: -342.252 Base-Backbone interact. energy: 1.108 local terms energy: -376.167477 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -74.275 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -89.253 Dist. restrs. and SS energy: 21.111 (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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1056.256899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.256899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.725966 (E_RNA) where: Base-Base interactions energy: -750.820 where: short stacking energy: -323.456 Base-Backbone interact. energy: 4.678 local terms energy: -343.583313 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -86.299 Dist. restrs. and SS energy: 33.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1610.719659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.719659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.136923 (E_RNA) where: Base-Base interactions energy: -1158.268 where: short stacking energy: -464.846 Base-Backbone interact. energy: -2.029 local terms energy: -450.840074 where: bonds (distance) C4'-P energy: -82.865 bonds (distance) P-C4' energy: -83.173 flat angles C4'-P-C4' energy: -88.909 flat angles P-C4'-P energy: -64.435 tors. eta vs tors. theta energy: -131.457 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1576.062534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.062534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.052303 (E_RNA) where: Base-Base interactions energy: -1129.619 where: short stacking energy: -465.666 Base-Backbone interact. energy: 1.917 local terms energy: -449.349830 where: bonds (distance) C4'-P energy: -82.000 bonds (distance) P-C4' energy: -73.572 flat angles C4'-P-C4' energy: -94.610 flat angles P-C4'-P energy: -65.540 tors. eta vs tors. theta energy: -133.627 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: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1596.765024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.765024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.888118 (E_RNA) where: Base-Base interactions energy: -1140.779 where: short stacking energy: -480.719 Base-Backbone interact. energy: 3.188 local terms energy: -460.296566 where: bonds (distance) C4'-P energy: -78.685 bonds (distance) P-C4' energy: -80.065 flat angles C4'-P-C4' energy: -101.079 flat angles P-C4'-P energy: -61.810 tors. eta vs tors. theta energy: -138.657 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1511.462078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.462078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.582851 (E_RNA) where: Base-Base interactions energy: -1061.618 where: short stacking energy: -442.351 Base-Backbone interact. energy: 1.625 local terms energy: -452.589503 where: bonds (distance) C4'-P energy: -75.485 bonds (distance) P-C4' energy: -80.981 flat angles C4'-P-C4' energy: -98.891 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -133.141 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1401.997600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.997600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.654217 (E_RNA) where: Base-Base interactions energy: -999.492 where: short stacking energy: -400.901 Base-Backbone interact. energy: 2.580 local terms energy: -412.741375 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -95.036 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -124.172 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1376.936008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.936008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.982863 (E_RNA) where: Base-Base interactions energy: -963.234 where: short stacking energy: -402.757 Base-Backbone interact. energy: -1.634 local terms energy: -418.115521 where: bonds (distance) C4'-P energy: -82.587 bonds (distance) P-C4' energy: -76.652 flat angles C4'-P-C4' energy: -89.181 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -119.306 Dist. restrs. and SS energy: 6.047 (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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1322.408472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.408472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.829042 (E_RNA) where: Base-Base interactions energy: -970.818 where: short stacking energy: -398.557 Base-Backbone interact. energy: 6.956 local terms energy: -365.967547 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -85.203 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -104.501 Dist. restrs. and SS energy: 7.421 (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: 274 Temperature: 1.250000 Total energy: -1254.324955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.324955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.439872 (E_RNA) where: Base-Base interactions energy: -902.705 where: short stacking energy: -362.552 Base-Backbone interact. energy: -1.845 local terms energy: -359.890631 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -92.015 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1199.994577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.994577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.763361 (E_RNA) where: Base-Base interactions energy: -868.871 where: short stacking energy: -344.552 Base-Backbone interact. energy: 3.868 local terms energy: -347.759944 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -94.063 Dist. restrs. and SS energy: 12.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1099.409153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.409153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.725587 (E_RNA) where: Base-Base interactions energy: -783.011 where: short stacking energy: -317.080 Base-Backbone interact. energy: -0.017 local terms energy: -339.696839 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -88.960 Dist. restrs. and SS energy: 23.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1613.224380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.224380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.449560 (E_RNA) where: Base-Base interactions energy: -1133.046 where: short stacking energy: -481.469 Base-Backbone interact. energy: -0.850 local terms energy: -480.553345 where: bonds (distance) C4'-P energy: -83.820 bonds (distance) P-C4' energy: -86.162 flat angles C4'-P-C4' energy: -96.528 flat angles P-C4'-P energy: -71.809 tors. eta vs tors. theta energy: -142.235 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1605.442390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.442390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.277284 (E_RNA) where: Base-Base interactions energy: -1137.749 where: short stacking energy: -479.645 Base-Backbone interact. energy: 3.094 local terms energy: -471.622165 where: bonds (distance) C4'-P energy: -85.277 bonds (distance) P-C4' energy: -80.657 flat angles C4'-P-C4' energy: -98.624 flat angles P-C4'-P energy: -68.874 tors. eta vs tors. theta energy: -138.191 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: 275 Temperature: 1.000000 Total energy: -1554.033854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.033854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.895248 (E_RNA) where: Base-Base interactions energy: -1118.344 where: short stacking energy: -455.618 Base-Backbone interact. energy: -1.120 local terms energy: -435.431336 where: bonds (distance) C4'-P energy: -83.547 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -93.602 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -125.619 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1499.137961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.137961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.952034 (E_RNA) where: Base-Base interactions energy: -1052.243 where: short stacking energy: -421.288 Base-Backbone interact. energy: 2.461 local terms energy: -452.170733 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -80.401 flat angles C4'-P-C4' energy: -86.997 flat angles P-C4'-P energy: -73.357 tors. eta vs tors. theta energy: -126.270 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: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1397.788054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.788054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.369535 (E_RNA) where: Base-Base interactions energy: -990.198 where: short stacking energy: -409.870 Base-Backbone interact. energy: 4.398 local terms energy: -418.568974 where: bonds (distance) C4'-P energy: -71.128 bonds (distance) P-C4' energy: -79.768 flat angles C4'-P-C4' energy: -89.688 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -115.045 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1369.474769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.474769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.512434 (E_RNA) where: Base-Base interactions energy: -970.241 where: short stacking energy: -399.336 Base-Backbone interact. energy: -1.588 local terms energy: -402.684172 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -77.982 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -114.669 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1332.297770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.297770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.486479 (E_RNA) where: Base-Base interactions energy: -947.078 where: short stacking energy: -374.196 Base-Backbone interact. energy: 3.384 local terms energy: -394.792614 where: bonds (distance) C4'-P energy: -81.700 bonds (distance) P-C4' energy: -77.127 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -106.172 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1200.094230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.094230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.101191 (E_RNA) where: Base-Base interactions energy: -848.962 where: short stacking energy: -361.856 Base-Backbone interact. energy: 3.835 local terms energy: -367.974475 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -74.715 flat angles C4'-P-C4' energy: -75.631 flat angles P-C4'-P energy: -58.757 tors. eta vs tors. theta energy: -103.320 Dist. restrs. and SS energy: 13.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1225.909155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.909155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.500492 (E_RNA) where: Base-Base interactions energy: -864.721 where: short stacking energy: -336.763 Base-Backbone interact. energy: 1.642 local terms energy: -373.422303 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -74.171 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -98.208 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1067.742953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.742953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.169719 (E_RNA) where: Base-Base interactions energy: -753.749 where: short stacking energy: -300.295 Base-Backbone interact. energy: 1.771 local terms energy: -335.192044 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -90.551 Dist. restrs. and SS energy: 19.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1618.627090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.627090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.675605 (E_RNA) where: Base-Base interactions energy: -1137.225 where: short stacking energy: -470.091 Base-Backbone interact. energy: -0.351 local terms energy: -482.099787 where: bonds (distance) C4'-P energy: -85.638 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -94.096 flat angles P-C4'-P energy: -74.575 tors. eta vs tors. theta energy: -147.937 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1587.718638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.718638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.680231 (E_RNA) where: Base-Base interactions energy: -1115.790 where: short stacking energy: -448.162 Base-Backbone interact. energy: -3.908 local terms energy: -468.982478 where: bonds (distance) C4'-P energy: -89.567 bonds (distance) P-C4' energy: -89.500 flat angles C4'-P-C4' energy: -93.802 flat angles P-C4'-P energy: -64.294 tors. eta vs tors. theta energy: -131.819 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1565.689162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.689162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.386489 (E_RNA) where: Base-Base interactions energy: -1108.658 where: short stacking energy: -451.978 Base-Backbone interact. energy: -0.844 local terms energy: -457.883783 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -85.449 flat angles C4'-P-C4' energy: -96.843 flat angles P-C4'-P energy: -67.236 tors. eta vs tors. theta energy: -123.869 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1499.155899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.155899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.488067 (E_RNA) where: Base-Base interactions energy: -1058.824 where: short stacking energy: -441.079 Base-Backbone interact. energy: 4.919 local terms energy: -447.582398 where: bonds (distance) C4'-P energy: -85.756 bonds (distance) P-C4' energy: -80.017 flat angles C4'-P-C4' energy: -91.542 flat angles P-C4'-P energy: -52.063 tors. eta vs tors. theta energy: -138.204 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1393.252951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.252951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.733701 (E_RNA) where: Base-Base interactions energy: -995.003 where: short stacking energy: -424.043 Base-Backbone interact. energy: -1.758 local terms energy: -402.971825 where: bonds (distance) C4'-P energy: -75.720 bonds (distance) P-C4' energy: -77.744 flat angles C4'-P-C4' energy: -84.797 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -119.324 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1348.671215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.671215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.050725 (E_RNA) where: Base-Base interactions energy: -968.557 where: short stacking energy: -398.072 Base-Backbone interact. energy: 14.129 local terms energy: -402.622587 where: bonds (distance) C4'-P energy: -64.331 bonds (distance) P-C4' energy: -74.573 flat angles C4'-P-C4' energy: -88.829 flat angles P-C4'-P energy: -63.509 tors. eta vs tors. theta energy: -111.380 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1301.995442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.995442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.644981 (E_RNA) where: Base-Base interactions energy: -933.504 where: short stacking energy: -381.082 Base-Backbone interact. energy: 0.188 local terms energy: -380.329195 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -84.918 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -100.985 Dist. restrs. and SS energy: 11.650 (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: 276 Temperature: 1.250000 Total energy: -1262.397710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.397710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.570462 (E_RNA) where: Base-Base interactions energy: -895.191 where: short stacking energy: -363.186 Base-Backbone interact. energy: 0.010 local terms energy: -382.389186 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -60.351 tors. eta vs tors. theta energy: -108.818 Dist. restrs. and SS energy: 15.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1213.741611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.741611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.203231 (E_RNA) where: Base-Base interactions energy: -880.985 where: short stacking energy: -339.306 Base-Backbone interact. energy: 0.906 local terms energy: -347.124375 where: bonds (distance) C4'-P energy: -67.365 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -86.325 Dist. restrs. and SS energy: 13.462 (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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1029.448153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.448153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.141036 (E_RNA) where: Base-Base interactions energy: -740.399 where: short stacking energy: -297.438 Base-Backbone interact. energy: 10.632 local terms energy: -324.373940 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: 24.693 (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: 277 Temperature: 0.900000 Total energy: -1595.628881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.628881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.404128 (E_RNA) where: Base-Base interactions energy: -1121.755 where: short stacking energy: -474.796 Base-Backbone interact. energy: -0.686 local terms energy: -474.963872 where: bonds (distance) C4'-P energy: -87.757 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -100.535 flat angles P-C4'-P energy: -75.263 tors. eta vs tors. theta energy: -140.531 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1581.830234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.830234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.241083 (E_RNA) where: Base-Base interactions energy: -1114.913 where: short stacking energy: -465.514 Base-Backbone interact. energy: 1.122 local terms energy: -469.449528 where: bonds (distance) C4'-P energy: -85.334 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -99.340 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -137.710 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1552.506659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.506659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.578275 (E_RNA) where: Base-Base interactions energy: -1113.281 where: short stacking energy: -446.623 Base-Backbone interact. energy: -1.661 local terms energy: -438.636389 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -82.411 flat angles C4'-P-C4' energy: -92.706 flat angles P-C4'-P energy: -63.842 tors. eta vs tors. theta energy: -131.915 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1507.534113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.534113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.392025 (E_RNA) where: Base-Base interactions energy: -1071.719 where: short stacking energy: -450.179 Base-Backbone interact. energy: 5.609 local terms energy: -444.281286 where: bonds (distance) C4'-P energy: -86.507 bonds (distance) P-C4' energy: -79.499 flat angles C4'-P-C4' energy: -96.486 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -128.039 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1372.454352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.454352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.885476 (E_RNA) where: Base-Base interactions energy: -990.637 where: short stacking energy: -390.153 Base-Backbone interact. energy: -1.301 local terms energy: -385.948148 where: bonds (distance) C4'-P energy: -64.623 bonds (distance) P-C4' energy: -67.550 flat angles C4'-P-C4' energy: -91.473 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -111.899 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1359.433092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.433092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.445448 (E_RNA) where: Base-Base interactions energy: -1000.531 where: short stacking energy: -401.049 Base-Backbone interact. energy: 8.134 local terms energy: -371.048460 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -77.697 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -107.840 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1293.812161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.812161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.180917 (E_RNA) where: Base-Base interactions energy: -924.417 where: short stacking energy: -374.902 Base-Backbone interact. energy: -1.849 local terms energy: -377.914625 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -69.752 flat angles C4'-P-C4' energy: -82.829 flat angles P-C4'-P energy: -65.920 tors. eta vs tors. theta energy: -103.519 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1234.128437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.128437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.237715 (E_RNA) where: Base-Base interactions energy: -880.179 where: short stacking energy: -341.657 Base-Backbone interact. energy: -2.584 local terms energy: -360.474784 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -66.570 flat angles C4'-P-C4' energy: -76.865 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: 9.109 (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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1191.259293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.259293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.200915 (E_RNA) where: Base-Base interactions energy: -859.467 where: short stacking energy: -342.536 Base-Backbone interact. energy: 0.301 local terms energy: -352.034675 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -71.132 flat angles P-C4'-P energy: -53.073 tors. eta vs tors. theta energy: -88.730 Dist. restrs. and SS energy: 19.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1071.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.269664 (E_RNA) where: Base-Base interactions energy: -762.697 where: short stacking energy: -292.880 Base-Backbone interact. energy: -1.354 local terms energy: -337.218735 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -77.702 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: 29.420 (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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1622.531700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.531700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.306843 (E_RNA) where: Base-Base interactions energy: -1155.489 where: short stacking energy: -470.304 Base-Backbone interact. energy: -1.115 local terms energy: -467.703062 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -89.889 flat angles C4'-P-C4' energy: -88.843 flat angles P-C4'-P energy: -68.867 tors. eta vs tors. theta energy: -142.464 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1592.644485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.644485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.825834 (E_RNA) where: Base-Base interactions energy: -1118.878 where: short stacking energy: -461.636 Base-Backbone interact. energy: 0.366 local terms energy: -475.313719 where: bonds (distance) C4'-P energy: -72.306 bonds (distance) P-C4' energy: -85.096 flat angles C4'-P-C4' energy: -95.611 flat angles P-C4'-P energy: -74.090 tors. eta vs tors. theta energy: -148.211 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1560.422071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.422071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.283651 (E_RNA) where: Base-Base interactions energy: -1126.290 where: short stacking energy: -458.221 Base-Backbone interact. energy: 4.880 local terms energy: -439.873028 where: bonds (distance) C4'-P energy: -72.440 bonds (distance) P-C4' energy: -80.014 flat angles C4'-P-C4' energy: -84.268 flat angles P-C4'-P energy: -69.665 tors. eta vs tors. theta energy: -133.486 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1503.482246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.482246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.871606 (E_RNA) where: Base-Base interactions energy: -1073.538 where: short stacking energy: -443.831 Base-Backbone interact. energy: 3.708 local terms energy: -437.041286 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -86.539 flat angles C4'-P-C4' energy: -98.597 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -127.224 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1378.983193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.983193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.831272 (E_RNA) where: Base-Base interactions energy: -992.530 where: short stacking energy: -407.692 Base-Backbone interact. energy: 3.377 local terms energy: -395.677572 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -117.319 Dist. restrs. and SS energy: 5.848 (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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1349.547697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.547697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.999033 (E_RNA) where: Base-Base interactions energy: -950.704 where: short stacking energy: -394.112 Base-Backbone interact. energy: -1.033 local terms energy: -403.262130 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -77.887 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -57.960 tors. eta vs tors. theta energy: -112.545 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1335.869578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.869578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.638425 (E_RNA) where: Base-Base interactions energy: -957.401 where: short stacking energy: -395.700 Base-Backbone interact. energy: 10.499 local terms energy: -397.736387 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -73.929 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -67.283 tors. eta vs tors. theta energy: -120.006 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1267.661491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.661491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.016670 (E_RNA) where: Base-Base interactions energy: -904.674 where: short stacking energy: -375.271 Base-Backbone interact. energy: 2.946 local terms energy: -380.289375 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -77.705 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -105.559 Dist. restrs. and SS energy: 14.355 (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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1086.888813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.888813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.910133 (E_RNA) where: Base-Base interactions energy: -769.824 where: short stacking energy: -312.579 Base-Backbone interact. energy: -1.661 local terms energy: -343.425600 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -85.429 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: 28.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1121.829321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.829321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.726317 (E_RNA) where: Base-Base interactions energy: -799.475 where: short stacking energy: -315.421 Base-Backbone interact. energy: -2.065 local terms energy: -336.186444 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -83.662 flat angles C4'-P-C4' energy: -84.926 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: 15.897 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1612.443890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.443890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.721773 (E_RNA) where: Base-Base interactions energy: -1147.883 where: short stacking energy: -471.452 Base-Backbone interact. energy: -1.247 local terms energy: -464.591541 where: bonds (distance) C4'-P energy: -85.525 bonds (distance) P-C4' energy: -84.433 flat angles C4'-P-C4' energy: -84.155 flat angles P-C4'-P energy: -67.474 tors. eta vs tors. theta energy: -143.004 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1579.670828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.670828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.912020 (E_RNA) where: Base-Base interactions energy: -1128.961 where: short stacking energy: -466.590 Base-Backbone interact. energy: -2.371 local terms energy: -449.579889 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -77.568 flat angles C4'-P-C4' energy: -98.267 flat angles P-C4'-P energy: -69.226 tors. eta vs tors. theta energy: -128.489 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1558.087001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.087001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.201853 (E_RNA) where: Base-Base interactions energy: -1087.596 where: short stacking energy: -449.512 Base-Backbone interact. energy: -2.928 local terms energy: -469.677400 where: bonds (distance) C4'-P energy: -79.751 bonds (distance) P-C4' energy: -90.911 flat angles C4'-P-C4' energy: -91.423 flat angles P-C4'-P energy: -72.578 tors. eta vs tors. theta energy: -135.013 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1516.109156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.109156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.279765 (E_RNA) where: Base-Base interactions energy: -1074.669 where: short stacking energy: -457.254 Base-Backbone interact. energy: 1.189 local terms energy: -443.800019 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -86.677 flat angles C4'-P-C4' energy: -90.909 flat angles P-C4'-P energy: -64.435 tors. eta vs tors. theta energy: -128.227 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1395.843717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.843717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.873742 (E_RNA) where: Base-Base interactions energy: -1014.546 where: short stacking energy: -408.472 Base-Backbone interact. energy: 1.296 local terms energy: -386.623839 where: bonds (distance) C4'-P energy: -70.651 bonds (distance) P-C4' energy: -75.017 flat angles C4'-P-C4' energy: -90.961 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -104.444 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1370.297080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.297080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.687294 (E_RNA) where: Base-Base interactions energy: -964.321 where: short stacking energy: -399.911 Base-Backbone interact. energy: 6.911 local terms energy: -421.277093 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -70.301 flat angles C4'-P-C4' energy: -96.853 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -116.446 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1336.286810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.286810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.419020 (E_RNA) where: Base-Base interactions energy: -950.134 where: short stacking energy: -390.498 Base-Backbone interact. energy: -2.931 local terms energy: -390.354082 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -93.952 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -118.425 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1257.955727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.955727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.288678 (E_RNA) where: Base-Base interactions energy: -901.593 where: short stacking energy: -354.422 Base-Backbone interact. energy: 2.429 local terms energy: -371.124589 where: bonds (distance) C4'-P energy: -72.391 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -80.444 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 12.333 (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: 279 Temperature: 1.300000 Total energy: -1120.772518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.772518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.206396 (E_RNA) where: Base-Base interactions energy: -792.139 where: short stacking energy: -325.056 Base-Backbone interact. energy: -1.673 local terms energy: -342.394632 where: bonds (distance) C4'-P energy: -81.012 bonds (distance) P-C4' energy: -65.948 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1105.485359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.485359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.984138 (E_RNA) where: Base-Base interactions energy: -827.236 where: short stacking energy: -328.011 Base-Backbone interact. energy: 3.688 local terms energy: -296.436400 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 14.499 (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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1627.100517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.100517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.257327 (E_RNA) where: Base-Base interactions energy: -1147.606 where: short stacking energy: -463.015 Base-Backbone interact. energy: 8.127 local terms energy: -488.778226 where: bonds (distance) C4'-P energy: -92.281 bonds (distance) P-C4' energy: -84.142 flat angles C4'-P-C4' energy: -103.594 flat angles P-C4'-P energy: -64.525 tors. eta vs tors. theta energy: -144.236 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1585.335427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.335427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.466136 (E_RNA) where: Base-Base interactions energy: -1133.591 where: short stacking energy: -473.908 Base-Backbone interact. energy: 1.077 local terms energy: -453.951337 where: bonds (distance) C4'-P energy: -87.953 bonds (distance) P-C4' energy: -83.208 flat angles C4'-P-C4' energy: -93.388 flat angles P-C4'-P energy: -63.028 tors. eta vs tors. theta energy: -126.375 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1569.185922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.185922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.242497 (E_RNA) where: Base-Base interactions energy: -1099.857 where: short stacking energy: -463.354 Base-Backbone interact. energy: -3.381 local terms energy: -467.004095 where: bonds (distance) C4'-P energy: -69.143 bonds (distance) P-C4' energy: -87.876 flat angles C4'-P-C4' energy: -95.953 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -145.996 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1515.871274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.871274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.620416 (E_RNA) where: Base-Base interactions energy: -1064.976 where: short stacking energy: -439.901 Base-Backbone interact. energy: 0.204 local terms energy: -452.848432 where: bonds (distance) C4'-P energy: -92.678 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -123.789 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1382.765612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.765612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.626216 (E_RNA) where: Base-Base interactions energy: -984.898 where: short stacking energy: -411.826 Base-Backbone interact. energy: 2.048 local terms energy: -406.776131 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -91.080 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -117.730 Dist. restrs. and SS energy: 6.861 (S_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: 280 Temperature: 1.150000 Total energy: -1374.595177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.595177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.381020 (E_RNA) where: Base-Base interactions energy: -997.315 where: short stacking energy: -400.664 Base-Backbone interact. energy: 6.650 local terms energy: -391.716157 where: bonds (distance) C4'-P energy: -69.142 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -90.190 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -107.268 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1322.660687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.660687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.877344 (E_RNA) where: Base-Base interactions energy: -966.299 where: short stacking energy: -387.351 Base-Backbone interact. energy: 0.004 local terms energy: -362.581792 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -111.541 Dist. restrs. and SS energy: 6.217 (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: 280 Temperature: 1.250000 Total energy: -1221.287775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.287775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.309548 (E_RNA) where: Base-Base interactions energy: -855.070 where: short stacking energy: -366.622 Base-Backbone interact. energy: 4.252 local terms energy: -380.492220 where: bonds (distance) C4'-P energy: -81.962 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -82.540 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -101.125 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1225.202595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.202595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.111870 (E_RNA) where: Base-Base interactions energy: -888.402 where: short stacking energy: -366.367 Base-Backbone interact. energy: -0.842 local terms energy: -349.867720 where: bonds (distance) C4'-P energy: -72.135 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -98.483 Dist. restrs. and SS energy: 13.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1081.756284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.756284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.403079 (E_RNA) where: Base-Base interactions energy: -805.892 where: short stacking energy: -324.267 Base-Backbone interact. energy: -0.262 local terms energy: -303.249667 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -65.988 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 27.647 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1615.053036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.053036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.784778 (E_RNA) where: Base-Base interactions energy: -1153.339 where: short stacking energy: -482.314 Base-Backbone interact. energy: 0.729 local terms energy: -463.175126 where: bonds (distance) C4'-P energy: -75.332 bonds (distance) P-C4' energy: -84.986 flat angles C4'-P-C4' energy: -97.893 flat angles P-C4'-P energy: -67.156 tors. eta vs tors. theta energy: -137.808 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1609.821697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.821697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.069104 (E_RNA) where: Base-Base interactions energy: -1143.998 where: short stacking energy: -487.394 Base-Backbone interact. energy: -0.433 local terms energy: -466.638877 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -78.544 flat angles C4'-P-C4' energy: -101.151 flat angles P-C4'-P energy: -67.081 tors. eta vs tors. theta energy: -144.205 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1571.768418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.768418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.687820 (E_RNA) where: Base-Base interactions energy: -1137.081 where: short stacking energy: -459.279 Base-Backbone interact. energy: -2.093 local terms energy: -433.513252 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -77.041 flat angles C4'-P-C4' energy: -93.522 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -137.936 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1515.182640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.182640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.253830 (E_RNA) where: Base-Base interactions energy: -1087.225 where: short stacking energy: -455.114 Base-Backbone interact. energy: 0.490 local terms energy: -429.518386 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -97.841 flat angles P-C4'-P energy: -67.463 tors. eta vs tors. theta energy: -127.704 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1372.740924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.740924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.150813 (E_RNA) where: Base-Base interactions energy: -961.973 where: short stacking energy: -383.761 Base-Backbone interact. energy: 7.146 local terms energy: -424.323835 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -84.831 flat angles C4'-P-C4' energy: -95.333 flat angles P-C4'-P energy: -64.153 tors. eta vs tors. theta energy: -108.774 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1357.903717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.903717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.889147 (E_RNA) where: Base-Base interactions energy: -951.700 where: short stacking energy: -404.975 Base-Backbone interact. energy: -0.768 local terms energy: -410.420652 where: bonds (distance) C4'-P energy: -73.978 bonds (distance) P-C4' energy: -84.419 flat angles C4'-P-C4' energy: -88.462 flat angles P-C4'-P energy: -56.371 tors. eta vs tors. theta energy: -107.190 Dist. restrs. and SS energy: 4.985 (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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1305.912913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.912913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.929096 (E_RNA) where: Base-Base interactions energy: -936.184 where: short stacking energy: -384.253 Base-Backbone interact. energy: 9.176 local terms energy: -387.921217 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -86.664 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -107.443 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1282.785655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.785655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.975608 (E_RNA) where: Base-Base interactions energy: -909.660 where: short stacking energy: -358.914 Base-Backbone interact. energy: -0.970 local terms energy: -387.346076 where: bonds (distance) C4'-P energy: -77.465 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -85.089 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -100.925 Dist. restrs. and SS energy: 15.190 (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: 281 Temperature: 1.300000 Total energy: -1187.298827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.298827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.908089 (E_RNA) where: Base-Base interactions energy: -869.777 where: short stacking energy: -369.907 Base-Backbone interact. energy: 10.046 local terms energy: -347.176761 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -104.813 Dist. restrs. and SS energy: 19.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1081.169798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.169798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.353528 (E_RNA) where: Base-Base interactions energy: -781.539 where: short stacking energy: -308.602 Base-Backbone interact. energy: -2.182 local terms energy: -320.633119 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -76.175 Dist. restrs. and SS energy: 23.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1615.301378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.301378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.605427 (E_RNA) where: Base-Base interactions energy: -1137.469 where: short stacking energy: -472.852 Base-Backbone interact. energy: -1.405 local terms energy: -477.731889 where: bonds (distance) C4'-P energy: -83.080 bonds (distance) P-C4' energy: -88.778 flat angles C4'-P-C4' energy: -93.761 flat angles P-C4'-P energy: -71.388 tors. eta vs tors. theta energy: -140.725 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1594.985792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.985792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.871075 (E_RNA) where: Base-Base interactions energy: -1131.491 where: short stacking energy: -479.255 Base-Backbone interact. energy: 0.487 local terms energy: -464.866843 where: bonds (distance) C4'-P energy: -85.346 bonds (distance) P-C4' energy: -79.772 flat angles C4'-P-C4' energy: -92.271 flat angles P-C4'-P energy: -68.182 tors. eta vs tors. theta energy: -139.295 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1556.472176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.472176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.831092 (E_RNA) where: Base-Base interactions energy: -1089.548 where: short stacking energy: -464.481 Base-Backbone interact. energy: -1.256 local terms energy: -467.027124 where: bonds (distance) C4'-P energy: -79.736 bonds (distance) P-C4' energy: -84.343 flat angles C4'-P-C4' energy: -95.495 flat angles P-C4'-P energy: -70.734 tors. eta vs tors. theta energy: -136.720 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1517.658447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.658447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.074457 (E_RNA) where: Base-Base interactions energy: -1069.721 where: short stacking energy: -435.645 Base-Backbone interact. energy: -1.331 local terms energy: -450.022190 where: bonds (distance) C4'-P energy: -88.376 bonds (distance) P-C4' energy: -77.573 flat angles C4'-P-C4' energy: -97.763 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -127.524 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1391.725200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.725200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.319176 (E_RNA) where: Base-Base interactions energy: -987.732 where: short stacking energy: -417.051 Base-Backbone interact. energy: 9.668 local terms energy: -420.255848 where: bonds (distance) C4'-P energy: -79.984 bonds (distance) P-C4' energy: -85.876 flat angles C4'-P-C4' energy: -75.965 flat angles P-C4'-P energy: -57.745 tors. eta vs tors. theta energy: -120.686 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1339.382893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.089909 (E_RNA) where: Base-Base interactions energy: -974.869 where: short stacking energy: -369.974 Base-Backbone interact. energy: 1.325 local terms energy: -374.546449 where: bonds (distance) C4'-P energy: -66.871 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -77.487 flat angles P-C4'-P energy: -55.200 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: 8.707 (S_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: 282 Temperature: 1.200000 Total energy: -1268.786138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.786138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.435807 (E_RNA) where: Base-Base interactions energy: -908.375 where: short stacking energy: -351.800 Base-Backbone interact. energy: 9.099 local terms energy: -377.158985 where: bonds (distance) C4'-P energy: -79.877 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -81.694 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 7.650 (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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1266.793432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.793432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.096412 (E_RNA) where: Base-Base interactions energy: -911.921 where: short stacking energy: -369.738 Base-Backbone interact. energy: 9.081 local terms energy: -373.256514 where: bonds (distance) C4'-P energy: -67.963 bonds (distance) P-C4' energy: -80.692 flat angles C4'-P-C4' energy: -87.014 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -98.089 Dist. restrs. and SS energy: 9.303 (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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1178.169726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.169726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.833357 (E_RNA) where: Base-Base interactions energy: -830.881 where: short stacking energy: -321.654 Base-Backbone interact. energy: -0.766 local terms energy: -356.186096 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: 9.664 (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: 282 Temperature: 1.350000 Total energy: -1097.847903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.847903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.057269 (E_RNA) where: Base-Base interactions energy: -793.036 where: short stacking energy: -335.016 Base-Backbone interact. energy: 0.792 local terms energy: -330.813729 where: bonds (distance) C4'-P energy: -81.475 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -78.155 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: 25.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1615.326507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.326507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.397867 (E_RNA) where: Base-Base interactions energy: -1132.072 where: short stacking energy: -480.051 Base-Backbone interact. energy: 0.212 local terms energy: -484.538353 where: bonds (distance) C4'-P energy: -92.313 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -103.088 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -146.037 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1586.481085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.481085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.475268 (E_RNA) where: Base-Base interactions energy: -1100.370 where: short stacking energy: -448.850 Base-Backbone interact. energy: -3.111 local terms energy: -483.993375 where: bonds (distance) C4'-P energy: -81.042 bonds (distance) P-C4' energy: -88.853 flat angles C4'-P-C4' energy: -98.018 flat angles P-C4'-P energy: -74.687 tors. eta vs tors. theta energy: -141.393 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1559.945644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.945644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.516919 (E_RNA) where: Base-Base interactions energy: -1098.797 where: short stacking energy: -459.324 Base-Backbone interact. energy: 0.419 local terms energy: -463.139357 where: bonds (distance) C4'-P energy: -83.320 bonds (distance) P-C4' energy: -82.730 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -68.020 tors. eta vs tors. theta energy: -136.878 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1520.120466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.120466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.543951 (E_RNA) where: Base-Base interactions energy: -1081.628 where: short stacking energy: -452.781 Base-Backbone interact. energy: 1.268 local terms energy: -443.183060 where: bonds (distance) C4'-P energy: -77.636 bonds (distance) P-C4' energy: -71.922 flat angles C4'-P-C4' energy: -95.585 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -137.069 Dist. restrs. and SS energy: 3.423 (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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1400.909340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.909340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.489782 (E_RNA) where: Base-Base interactions energy: -983.224 where: short stacking energy: -422.118 Base-Backbone interact. energy: 3.951 local terms energy: -432.217308 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -81.999 flat angles C4'-P-C4' energy: -87.045 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -127.167 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1362.981653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.981653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.176832 (E_RNA) where: Base-Base interactions energy: -994.018 where: short stacking energy: -395.036 Base-Backbone interact. energy: 0.252 local terms energy: -372.410697 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -111.422 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1279.002424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.002424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.290478 (E_RNA) where: Base-Base interactions energy: -915.176 where: short stacking energy: -352.545 Base-Backbone interact. energy: 5.952 local terms energy: -378.066229 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -86.621 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -97.932 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1225.886499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.886499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.629969 (E_RNA) where: Base-Base interactions energy: -871.742 where: short stacking energy: -344.823 Base-Backbone interact. energy: -2.606 local terms energy: -357.281693 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -76.275 flat angles C4'-P-C4' energy: -74.136 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -89.447 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1194.018128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.018128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.941796 (E_RNA) where: Base-Base interactions energy: -869.883 where: short stacking energy: -357.600 Base-Backbone interact. energy: 4.625 local terms energy: -346.684061 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -73.244 flat angles C4'-P-C4' energy: -74.537 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 17.924 (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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1049.379310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.379310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.635327 (E_RNA) where: Base-Base interactions energy: -747.781 where: short stacking energy: -299.036 Base-Backbone interact. energy: -4.081 local terms energy: -315.773999 where: bonds (distance) C4'-P energy: -68.323 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 18.256 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1617.002815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.002815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.584718 (E_RNA) where: Base-Base interactions energy: -1143.129 where: short stacking energy: -469.758 Base-Backbone interact. energy: -2.417 local terms energy: -472.038823 where: bonds (distance) C4'-P energy: -82.160 bonds (distance) P-C4' energy: -89.349 flat angles C4'-P-C4' energy: -99.811 flat angles P-C4'-P energy: -63.546 tors. eta vs tors. theta energy: -137.173 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1595.803615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.803615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.955155 (E_RNA) where: Base-Base interactions energy: -1147.467 where: short stacking energy: -487.331 Base-Backbone interact. energy: -2.221 local terms energy: -447.266240 where: bonds (distance) C4'-P energy: -73.934 bonds (distance) P-C4' energy: -78.584 flat angles C4'-P-C4' energy: -102.873 flat angles P-C4'-P energy: -56.889 tors. eta vs tors. theta energy: -134.986 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1566.279985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.279985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.214922 (E_RNA) where: Base-Base interactions energy: -1125.421 where: short stacking energy: -460.665 Base-Backbone interact. energy: -0.380 local terms energy: -441.413847 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -79.747 flat angles C4'-P-C4' energy: -93.793 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -136.599 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1504.688636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.688636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.422315 (E_RNA) where: Base-Base interactions energy: -1079.567 where: short stacking energy: -437.515 Base-Backbone interact. energy: -0.487 local terms energy: -427.368894 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -86.005 flat angles P-C4'-P energy: -70.756 tors. eta vs tors. theta energy: -137.361 Dist. restrs. and SS energy: 2.734 (S_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: -1418.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.306653 (E_RNA) where: Base-Base interactions energy: -1029.844 where: short stacking energy: -423.337 Base-Backbone interact. energy: -2.137 local terms energy: -395.325297 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -85.330 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -117.245 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1363.729395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.729395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.924212 (E_RNA) where: Base-Base interactions energy: -975.676 where: short stacking energy: -407.313 Base-Backbone interact. energy: 6.171 local terms energy: -402.419279 where: bonds (distance) C4'-P energy: -74.194 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -118.927 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1300.824634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.824634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.079118 (E_RNA) where: Base-Base interactions energy: -910.132 where: short stacking energy: -381.318 Base-Backbone interact. energy: 2.813 local terms energy: -404.760193 where: bonds (distance) C4'-P energy: -72.471 bonds (distance) P-C4' energy: -75.886 flat angles C4'-P-C4' energy: -85.575 flat angles P-C4'-P energy: -64.772 tors. eta vs tors. theta energy: -106.056 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1231.178659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.178659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.825654 (E_RNA) where: Base-Base interactions energy: -873.524 where: short stacking energy: -340.090 Base-Backbone interact. energy: 0.007 local terms energy: -365.308546 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -89.988 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1181.513545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.513545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.546243 (E_RNA) where: Base-Base interactions energy: -862.751 where: short stacking energy: -347.534 Base-Backbone interact. energy: -0.973 local terms energy: -337.822646 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -69.267 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -97.758 Dist. restrs. and SS energy: 20.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1136.614182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.614182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.302380 (E_RNA) where: Base-Base interactions energy: -802.292 where: short stacking energy: -316.163 Base-Backbone interact. energy: 0.243 local terms energy: -352.252897 where: bonds (distance) C4'-P energy: -66.299 bonds (distance) P-C4' energy: -72.660 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -53.254 tors. eta vs tors. theta energy: -92.061 Dist. restrs. and SS energy: 17.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1617.909174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.909174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.401359 (E_RNA) where: Base-Base interactions energy: -1124.414 where: short stacking energy: -467.759 Base-Backbone interact. energy: -1.095 local terms energy: -492.892358 where: bonds (distance) C4'-P energy: -79.015 bonds (distance) P-C4' energy: -85.040 flat angles C4'-P-C4' energy: -108.120 flat angles P-C4'-P energy: -74.062 tors. eta vs tors. theta energy: -146.655 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1603.551524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.551524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.898654 (E_RNA) where: Base-Base interactions energy: -1133.615 where: short stacking energy: -476.313 Base-Backbone interact. energy: 1.000 local terms energy: -472.283921 where: bonds (distance) C4'-P energy: -78.882 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -95.264 flat angles P-C4'-P energy: -79.587 tors. eta vs tors. theta energy: -142.632 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1557.840241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.840241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.236811 (E_RNA) where: Base-Base interactions energy: -1117.827 where: short stacking energy: -449.402 Base-Backbone interact. energy: -3.602 local terms energy: -437.807258 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -83.069 flat angles C4'-P-C4' energy: -97.065 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -132.949 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1504.131332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.131332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.306667 (E_RNA) where: Base-Base interactions energy: -1056.817 where: short stacking energy: -450.501 Base-Backbone interact. energy: -2.067 local terms energy: -447.422336 where: bonds (distance) C4'-P energy: -93.583 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -92.007 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: -129.952 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1376.523937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.523937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.381190 (E_RNA) where: Base-Base interactions energy: -973.482 where: short stacking energy: -392.741 Base-Backbone interact. energy: -0.223 local terms energy: -410.675695 where: bonds (distance) C4'-P energy: -76.301 bonds (distance) P-C4' energy: -77.077 flat angles C4'-P-C4' energy: -82.756 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -113.852 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1357.973995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.973995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.483636 (E_RNA) where: Base-Base interactions energy: -968.832 where: short stacking energy: -410.272 Base-Backbone interact. energy: 7.369 local terms energy: -408.021492 where: bonds (distance) C4'-P energy: -76.445 bonds (distance) P-C4' energy: -69.116 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -115.847 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1338.773834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.773834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.838202 (E_RNA) where: Base-Base interactions energy: -969.892 where: short stacking energy: -404.601 Base-Backbone interact. energy: -1.680 local terms energy: -375.265983 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -80.390 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -117.024 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1204.999341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.999341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.733199 (E_RNA) where: Base-Base interactions energy: -865.558 where: short stacking energy: -366.121 Base-Backbone interact. energy: -2.133 local terms energy: -354.042369 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -83.522 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -94.339 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1207.251790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.251790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.061383 (E_RNA) where: Base-Base interactions energy: -885.610 where: short stacking energy: -362.645 Base-Backbone interact. energy: 3.390 local terms energy: -331.841213 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -78.730 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1084.119823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.119823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.522435 (E_RNA) where: Base-Base interactions energy: -777.009 where: short stacking energy: -319.913 Base-Backbone interact. energy: 0.519 local terms energy: -332.032511 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 24.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1644.046626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.046626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.994347 (E_RNA) where: Base-Base interactions energy: -1150.177 where: short stacking energy: -479.765 Base-Backbone interact. energy: -0.635 local terms energy: -494.182642 where: bonds (distance) C4'-P energy: -84.743 bonds (distance) P-C4' energy: -83.021 flat angles C4'-P-C4' energy: -99.741 flat angles P-C4'-P energy: -81.923 tors. eta vs tors. theta energy: -144.754 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1584.033962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.033962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.313158 (E_RNA) where: Base-Base interactions energy: -1115.233 where: short stacking energy: -456.591 Base-Backbone interact. energy: -1.314 local terms energy: -468.765611 where: bonds (distance) C4'-P energy: -85.326 bonds (distance) P-C4' energy: -89.093 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -71.457 tors. eta vs tors. theta energy: -129.034 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1561.383230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.383230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.022454 (E_RNA) where: Base-Base interactions energy: -1123.732 where: short stacking energy: -448.279 Base-Backbone interact. energy: -0.218 local terms energy: -439.072491 where: bonds (distance) C4'-P energy: -70.947 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -90.554 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -132.702 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1502.385696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.385696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.478353 (E_RNA) where: Base-Base interactions energy: -1073.919 where: short stacking energy: -440.463 Base-Backbone interact. energy: -2.277 local terms energy: -427.281899 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -85.320 flat angles C4'-P-C4' energy: -82.223 flat angles P-C4'-P energy: -56.648 tors. eta vs tors. theta energy: -135.365 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1403.174464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.174464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.610424 (E_RNA) where: Base-Base interactions energy: -998.647 where: short stacking energy: -390.373 Base-Backbone interact. energy: -1.326 local terms energy: -407.637981 where: bonds (distance) C4'-P energy: -78.062 bonds (distance) P-C4' energy: -65.685 flat angles C4'-P-C4' energy: -86.378 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -117.806 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1345.109875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.109875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.753352 (E_RNA) where: Base-Base interactions energy: -957.597 where: short stacking energy: -407.622 Base-Backbone interact. energy: 3.263 local terms energy: -403.419689 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -73.639 flat angles C4'-P-C4' energy: -91.569 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -109.000 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1305.092688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.092688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.323946 (E_RNA) where: Base-Base interactions energy: -947.318 where: short stacking energy: -393.815 Base-Backbone interact. energy: 3.357 local terms energy: -370.363168 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -75.960 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -111.022 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1256.606741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.606741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.580523 (E_RNA) where: Base-Base interactions energy: -913.468 where: short stacking energy: -364.652 Base-Backbone interact. energy: -1.404 local terms energy: -353.708084 where: bonds (distance) C4'-P energy: -73.666 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -70.115 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -98.136 Dist. restrs. and SS energy: 11.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1217.109858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.109858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.384214 (E_RNA) where: Base-Base interactions energy: -862.139 where: short stacking energy: -331.885 Base-Backbone interact. energy: 6.772 local terms energy: -367.016762 where: bonds (distance) C4'-P energy: -74.658 bonds (distance) P-C4' energy: -82.337 flat angles C4'-P-C4' energy: -77.195 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -84.432 Dist. restrs. and SS energy: 5.274 (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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1048.449786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.449786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.433222 (E_RNA) where: Base-Base interactions energy: -765.136 where: short stacking energy: -287.917 Base-Backbone interact. energy: 0.397 local terms energy: -306.694560 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: 22.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1633.723713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.723713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.514103 (E_RNA) where: Base-Base interactions energy: -1159.670 where: short stacking energy: -491.853 Base-Backbone interact. energy: -0.303 local terms energy: -474.541271 where: bonds (distance) C4'-P energy: -84.080 bonds (distance) P-C4' energy: -81.498 flat angles C4'-P-C4' energy: -99.205 flat angles P-C4'-P energy: -68.301 tors. eta vs tors. theta energy: -141.458 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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1596.309605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.309605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.208103 (E_RNA) where: Base-Base interactions energy: -1127.270 where: short stacking energy: -466.534 Base-Backbone interact. energy: -0.974 local terms energy: -468.964530 where: bonds (distance) C4'-P energy: -86.931 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -137.968 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1536.154078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.154078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.540952 (E_RNA) where: Base-Base interactions energy: -1099.245 where: short stacking energy: -452.176 Base-Backbone interact. energy: -1.970 local terms energy: -436.326554 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -99.760 flat angles P-C4'-P energy: -57.342 tors. eta vs tors. theta energy: -131.917 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1499.918108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.918108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.886967 (E_RNA) where: Base-Base interactions energy: -1068.731 where: short stacking energy: -436.598 Base-Backbone interact. energy: 2.254 local terms energy: -435.410149 where: bonds (distance) C4'-P energy: -78.631 bonds (distance) P-C4' energy: -78.668 flat angles C4'-P-C4' energy: -89.572 flat angles P-C4'-P energy: -60.977 tors. eta vs tors. theta energy: -127.563 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1394.421041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.421041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.648910 (E_RNA) where: Base-Base interactions energy: -995.330 where: short stacking energy: -416.797 Base-Backbone interact. energy: -0.311 local terms energy: -411.008135 where: bonds (distance) C4'-P energy: -67.908 bonds (distance) P-C4' energy: -80.669 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -52.505 tors. eta vs tors. theta energy: -124.878 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1340.954279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.954279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.796981 (E_RNA) where: Base-Base interactions energy: -941.908 where: short stacking energy: -389.940 Base-Backbone interact. energy: -1.320 local terms energy: -407.569276 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -83.834 flat angles C4'-P-C4' energy: -78.205 flat angles P-C4'-P energy: -66.472 tors. eta vs tors. theta energy: -112.695 Dist. restrs. and SS energy: 9.843 (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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1284.900867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.900867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.843058 (E_RNA) where: Base-Base interactions energy: -919.269 where: short stacking energy: -357.935 Base-Backbone interact. energy: 4.282 local terms energy: -374.856185 where: bonds (distance) C4'-P energy: -74.195 bonds (distance) P-C4' energy: -82.151 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -95.405 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1273.527580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.527580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.320244 (E_RNA) where: Base-Base interactions energy: -914.392 where: short stacking energy: -375.659 Base-Backbone interact. energy: 5.910 local terms energy: -371.838258 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -73.820 flat angles C4'-P-C4' energy: -87.732 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -101.644 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1202.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.963709 (E_RNA) where: Base-Base interactions energy: -847.049 where: short stacking energy: -340.749 Base-Backbone interact. energy: 1.414 local terms energy: -371.328611 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -85.122 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -61.229 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: 14.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1080.047221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.047221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.163303 (E_RNA) where: Base-Base interactions energy: -762.533 where: short stacking energy: -304.298 Base-Backbone interact. energy: -2.613 local terms energy: -328.017371 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -81.207 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1614.207552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.207552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.395330 (E_RNA) where: Base-Base interactions energy: -1129.362 where: short stacking energy: -472.661 Base-Backbone interact. energy: 0.137 local terms energy: -486.170252 where: bonds (distance) C4'-P energy: -90.919 bonds (distance) P-C4' energy: -91.678 flat angles C4'-P-C4' energy: -96.249 flat angles P-C4'-P energy: -68.453 tors. eta vs tors. theta energy: -138.871 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1586.668424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.668424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.353652 (E_RNA) where: Base-Base interactions energy: -1114.317 where: short stacking energy: -455.753 Base-Backbone interact. energy: 1.049 local terms energy: -475.085825 where: bonds (distance) C4'-P energy: -82.428 bonds (distance) P-C4' energy: -96.764 flat angles C4'-P-C4' energy: -90.482 flat angles P-C4'-P energy: -62.910 tors. eta vs tors. theta energy: -142.503 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1543.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.469258 (E_RNA) where: Base-Base interactions energy: -1101.055 where: short stacking energy: -451.689 Base-Backbone interact. energy: -2.202 local terms energy: -441.212329 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -80.150 flat angles C4'-P-C4' energy: -94.053 flat angles P-C4'-P energy: -67.550 tors. eta vs tors. theta energy: -135.358 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1503.833378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.935374 (E_RNA) where: Base-Base interactions energy: -1079.136 where: short stacking energy: -451.868 Base-Backbone interact. energy: 1.462 local terms energy: -427.261448 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -72.049 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -64.566 tors. eta vs tors. theta energy: -131.428 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1385.258006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.258006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.705119 (E_RNA) where: Base-Base interactions energy: -973.377 where: short stacking energy: -402.034 Base-Backbone interact. energy: 1.500 local terms energy: -422.828593 where: bonds (distance) C4'-P energy: -78.212 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -91.672 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -121.984 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1343.807171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.807171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.880504 (E_RNA) where: Base-Base interactions energy: -952.660 where: short stacking energy: -389.545 Base-Backbone interact. energy: 5.714 local terms energy: -404.934954 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -88.143 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -109.801 Dist. restrs. and SS energy: 8.073 (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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1321.974532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.974532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.090403 (E_RNA) where: Base-Base interactions energy: -955.148 where: short stacking energy: -401.093 Base-Backbone interact. energy: -0.940 local terms energy: -374.002000 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -59.815 tors. eta vs tors. theta energy: -98.834 Dist. restrs. and SS energy: 8.116 (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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1241.870185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.870185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.340652 (E_RNA) where: Base-Base interactions energy: -897.558 where: short stacking energy: -362.864 Base-Backbone interact. energy: 0.536 local terms energy: -357.319012 where: bonds (distance) C4'-P energy: -75.761 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -76.279 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -95.648 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1179.240311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.240311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.439131 (E_RNA) where: Base-Base interactions energy: -844.596 where: short stacking energy: -338.219 Base-Backbone interact. energy: 6.577 local terms energy: -358.419935 where: bonds (distance) C4'-P energy: -68.884 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -81.386 flat angles P-C4'-P energy: -61.749 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1134.719481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.719481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.899428 (E_RNA) where: Base-Base interactions energy: -824.439 where: short stacking energy: -329.358 Base-Backbone interact. energy: 0.650 local terms energy: -329.110948 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -73.441 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -91.258 Dist. restrs. and SS energy: 18.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1613.916869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.916869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.836038 (E_RNA) where: Base-Base interactions energy: -1137.498 where: short stacking energy: -478.081 Base-Backbone interact. energy: -1.751 local terms energy: -475.587572 where: bonds (distance) C4'-P energy: -80.944 bonds (distance) P-C4' energy: -87.479 flat angles C4'-P-C4' energy: -97.475 flat angles P-C4'-P energy: -70.624 tors. eta vs tors. theta energy: -139.064 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1605.491971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.491971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.128436 (E_RNA) where: Base-Base interactions energy: -1147.379 where: short stacking energy: -475.452 Base-Backbone interact. energy: 0.523 local terms energy: -460.271944 where: bonds (distance) C4'-P energy: -81.189 bonds (distance) P-C4' energy: -85.227 flat angles C4'-P-C4' energy: -98.630 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -141.085 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1552.344626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.344626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.740246 (E_RNA) where: Base-Base interactions energy: -1101.180 where: short stacking energy: -462.845 Base-Backbone interact. energy: -1.669 local terms energy: -450.892125 where: bonds (distance) C4'-P energy: -79.486 bonds (distance) P-C4' energy: -85.209 flat angles C4'-P-C4' energy: -95.429 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -133.106 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1525.308122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.308122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.232441 (E_RNA) where: Base-Base interactions energy: -1081.514 where: short stacking energy: -463.354 Base-Backbone interact. energy: -2.811 local terms energy: -441.907160 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -88.263 flat angles P-C4'-P energy: -59.333 tors. eta vs tors. theta energy: -141.136 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1383.402518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.402518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.702664 (E_RNA) where: Base-Base interactions energy: -965.894 where: short stacking energy: -408.761 Base-Backbone interact. energy: -2.133 local terms energy: -431.675464 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -84.904 flat angles C4'-P-C4' energy: -85.670 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -122.635 Dist. restrs. and SS energy: 16.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1362.961252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.961252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.662336 (E_RNA) where: Base-Base interactions energy: -954.868 where: short stacking energy: -388.681 Base-Backbone interact. energy: -1.613 local terms energy: -413.181528 where: bonds (distance) C4'-P energy: -80.617 bonds (distance) P-C4' energy: -75.534 flat angles C4'-P-C4' energy: -91.981 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -112.224 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1294.607102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.607102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.807605 (E_RNA) where: Base-Base interactions energy: -937.778 where: short stacking energy: -363.677 Base-Backbone interact. energy: 7.402 local terms energy: -372.431453 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -57.753 tors. eta vs tors. theta energy: -92.086 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1243.878034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.878034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.914222 (E_RNA) where: Base-Base interactions energy: -897.512 where: short stacking energy: -362.167 Base-Backbone interact. energy: -2.164 local terms energy: -356.239071 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -59.018 tors. eta vs tors. theta energy: -99.431 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1211.663233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.663233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.083727 (E_RNA) where: Base-Base interactions energy: -859.286 where: short stacking energy: -342.505 Base-Backbone interact. energy: 1.442 local terms energy: -367.240375 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -57.748 tors. eta vs tors. theta energy: -95.594 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1164.296219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.296219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.718764 (E_RNA) where: Base-Base interactions energy: -834.846 where: short stacking energy: -347.732 Base-Backbone interact. energy: 1.692 local terms energy: -353.564571 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -81.913 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -97.284 Dist. restrs. and SS energy: 22.423 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1648.411444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.411444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.605710 (E_RNA) where: Base-Base interactions energy: -1152.444 where: short stacking energy: -494.432 Base-Backbone interact. energy: -1.353 local terms energy: -495.809132 where: bonds (distance) C4'-P energy: -91.600 bonds (distance) P-C4' energy: -90.173 flat angles C4'-P-C4' energy: -97.617 flat angles P-C4'-P energy: -71.715 tors. eta vs tors. theta energy: -144.704 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1588.909148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.909148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.616312 (E_RNA) where: Base-Base interactions energy: -1124.293 where: short stacking energy: -460.441 Base-Backbone interact. energy: -0.811 local terms energy: -465.512264 where: bonds (distance) C4'-P energy: -85.196 bonds (distance) P-C4' energy: -69.024 flat angles C4'-P-C4' energy: -94.530 flat angles P-C4'-P energy: -78.103 tors. eta vs tors. theta energy: -138.659 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1565.592066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.707537 (E_RNA) where: Base-Base interactions energy: -1118.607 where: short stacking energy: -467.995 Base-Backbone interact. energy: -2.303 local terms energy: -445.797315 where: bonds (distance) C4'-P energy: -66.394 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -96.329 flat angles P-C4'-P energy: -67.139 tors. eta vs tors. theta energy: -138.562 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1538.375956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.623085 (E_RNA) where: Base-Base interactions energy: -1090.096 where: short stacking energy: -449.971 Base-Backbone interact. energy: -0.320 local terms energy: -449.206468 where: bonds (distance) C4'-P energy: -69.567 bonds (distance) P-C4' energy: -84.312 flat angles C4'-P-C4' energy: -94.137 flat angles P-C4'-P energy: -65.064 tors. eta vs tors. theta energy: -136.126 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1379.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.399180 (E_RNA) where: Base-Base interactions energy: -979.468 where: short stacking energy: -400.026 Base-Backbone interact. energy: -1.761 local terms energy: -409.169824 where: bonds (distance) C4'-P energy: -80.763 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -90.249 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -113.973 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1382.687144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.687144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.795682 (E_RNA) where: Base-Base interactions energy: -996.173 where: short stacking energy: -408.666 Base-Backbone interact. energy: -2.231 local terms energy: -393.391725 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -77.758 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -118.372 Dist. restrs. and SS energy: 9.109 (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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1336.607967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.607967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.830534 (E_RNA) where: Base-Base interactions energy: -976.396 where: short stacking energy: -399.710 Base-Backbone interact. energy: 7.897 local terms energy: -372.331633 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -66.575 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -97.924 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1221.564346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.564346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.110424 (E_RNA) where: Base-Base interactions energy: -855.079 where: short stacking energy: -345.036 Base-Backbone interact. energy: -0.566 local terms energy: -379.465437 where: bonds (distance) C4'-P energy: -81.809 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -87.731 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -98.209 Dist. restrs. and SS energy: 13.546 (S_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: 290 Temperature: 1.300000 Total energy: -1159.779931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.779931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.116462 (E_RNA) where: Base-Base interactions energy: -829.215 where: short stacking energy: -332.794 Base-Backbone interact. energy: -0.378 local terms energy: -345.524283 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -69.983 flat angles C4'-P-C4' energy: -71.078 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -93.413 Dist. restrs. and SS energy: 15.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1106.541180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.541180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.056538 (E_RNA) where: Base-Base interactions energy: -804.230 where: short stacking energy: -297.210 Base-Backbone interact. energy: -3.470 local terms energy: -312.356514 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -74.959 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -73.158 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1621.400451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.400451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.258118 (E_RNA) where: Base-Base interactions energy: -1145.909 where: short stacking energy: -479.710 Base-Backbone interact. energy: -2.860 local terms energy: -473.489313 where: bonds (distance) C4'-P energy: -84.699 bonds (distance) P-C4' energy: -69.264 flat angles C4'-P-C4' energy: -100.475 flat angles P-C4'-P energy: -77.877 tors. eta vs tors. theta energy: -141.174 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1589.703976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.703976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.285170 (E_RNA) where: Base-Base interactions energy: -1140.814 where: short stacking energy: -480.146 Base-Backbone interact. energy: 1.256 local terms energy: -451.726681 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -86.324 flat angles C4'-P-C4' energy: -90.439 flat angles P-C4'-P energy: -68.664 tors. eta vs tors. theta energy: -137.808 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1581.720938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.720938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.162719 (E_RNA) where: Base-Base interactions energy: -1137.853 where: short stacking energy: -483.297 Base-Backbone interact. energy: 8.394 local terms energy: -452.703658 where: bonds (distance) C4'-P energy: -67.559 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -99.712 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -139.666 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1529.135887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.135887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.490732 (E_RNA) where: Base-Base interactions energy: -1078.050 where: short stacking energy: -448.059 Base-Backbone interact. energy: 2.444 local terms energy: -454.885001 where: bonds (distance) C4'-P energy: -76.695 bonds (distance) P-C4' energy: -84.666 flat angles C4'-P-C4' energy: -92.626 flat angles P-C4'-P energy: -62.915 tors. eta vs tors. theta energy: -137.982 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1363.783698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.109932 (E_RNA) where: Base-Base interactions energy: -976.595 where: short stacking energy: -392.933 Base-Backbone interact. energy: 4.231 local terms energy: -405.746067 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -82.300 flat angles P-C4'-P energy: -65.388 tors. eta vs tors. theta energy: -117.660 Dist. restrs. and SS energy: 14.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1356.881636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.881636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.525172 (E_RNA) where: Base-Base interactions energy: -982.768 where: short stacking energy: -386.954 Base-Backbone interact. energy: -0.076 local terms energy: -376.681827 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -70.764 flat angles P-C4'-P energy: -57.395 tors. eta vs tors. theta energy: -111.046 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1292.055758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.055758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.916783 (E_RNA) where: Base-Base interactions energy: -944.791 where: short stacking energy: -360.781 Base-Backbone interact. energy: -1.855 local terms energy: -357.271239 where: bonds (distance) C4'-P energy: -77.869 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -93.482 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1235.572470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.572470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.409771 (E_RNA) where: Base-Base interactions energy: -894.891 where: short stacking energy: -362.619 Base-Backbone interact. energy: 1.600 local terms energy: -358.118729 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -83.213 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -104.236 Dist. restrs. and SS energy: 15.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1197.344921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.344921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.011097 (E_RNA) where: Base-Base interactions energy: -873.710 where: short stacking energy: -373.081 Base-Backbone interact. energy: 0.038 local terms energy: -341.338853 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: 17.666 (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: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1090.907401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.907401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.679827 (E_RNA) where: Base-Base interactions energy: -762.249 where: short stacking energy: -324.345 Base-Backbone interact. energy: 3.921 local terms energy: -355.351939 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -72.770 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -81.306 Dist. restrs. and SS energy: 22.772 (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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1619.773881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.773881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.479832 (E_RNA) where: Base-Base interactions energy: -1145.479 where: short stacking energy: -457.687 Base-Backbone interact. energy: 1.731 local terms energy: -476.731951 where: bonds (distance) C4'-P energy: -82.042 bonds (distance) P-C4' energy: -99.175 flat angles C4'-P-C4' energy: -96.143 flat angles P-C4'-P energy: -67.248 tors. eta vs tors. theta energy: -132.124 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: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1581.985571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.985571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.978891 (E_RNA) where: Base-Base interactions energy: -1119.169 where: short stacking energy: -462.368 Base-Backbone interact. energy: -1.763 local terms energy: -463.047228 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -93.027 flat angles C4'-P-C4' energy: -98.915 flat angles P-C4'-P energy: -63.210 tors. eta vs tors. theta energy: -134.785 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1552.803873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.803873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.752987 (E_RNA) where: Base-Base interactions energy: -1090.432 where: short stacking energy: -455.688 Base-Backbone interact. energy: 1.582 local terms energy: -464.903077 where: bonds (distance) C4'-P energy: -81.761 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -100.701 flat angles P-C4'-P energy: -75.297 tors. eta vs tors. theta energy: -133.516 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1537.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.530793 (E_RNA) where: Base-Base interactions energy: -1084.358 where: short stacking energy: -460.940 Base-Backbone interact. energy: 5.816 local terms energy: -459.989351 where: bonds (distance) C4'-P energy: -73.964 bonds (distance) P-C4' energy: -80.594 flat angles C4'-P-C4' energy: -91.333 flat angles P-C4'-P energy: -69.101 tors. eta vs tors. theta energy: -144.998 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1392.177267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.177267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.128908 (E_RNA) where: Base-Base interactions energy: -988.698 where: short stacking energy: -404.964 Base-Backbone interact. energy: -3.188 local terms energy: -403.243003 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -81.154 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -111.741 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1326.284946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.284946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.871888 (E_RNA) where: Base-Base interactions energy: -935.119 where: short stacking energy: -375.986 Base-Backbone interact. energy: -1.643 local terms energy: -399.110299 where: bonds (distance) C4'-P energy: -80.513 bonds (distance) P-C4' energy: -77.217 flat angles C4'-P-C4' energy: -78.581 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -111.792 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1267.233775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.233775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.883975 (E_RNA) where: Base-Base interactions energy: -909.236 where: short stacking energy: -371.753 Base-Backbone interact. energy: -1.317 local terms energy: -373.330600 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -101.906 Dist. restrs. and SS energy: 16.650 (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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1266.441301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.441301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.773446 (E_RNA) where: Base-Base interactions energy: -901.651 where: short stacking energy: -360.606 Base-Backbone interact. energy: -2.288 local terms energy: -377.834199 where: bonds (distance) C4'-P energy: -70.654 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -89.050 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 15.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1170.862500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.862500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.931375 (E_RNA) where: Base-Base interactions energy: -852.060 where: short stacking energy: -367.570 Base-Backbone interact. energy: -2.887 local terms energy: -331.984710 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -72.622 flat angles C4'-P-C4' energy: -73.780 flat angles P-C4'-P energy: -50.400 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: 16.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1086.624132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.624132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.645081 (E_RNA) where: Base-Base interactions energy: -779.960 where: short stacking energy: -317.671 Base-Backbone interact. energy: -1.077 local terms energy: -323.608270 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -79.033 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 18.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1632.502333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.502333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.524621 (E_RNA) where: Base-Base interactions energy: -1160.058 where: short stacking energy: -475.171 Base-Backbone interact. energy: -2.878 local terms energy: -470.587857 where: bonds (distance) C4'-P energy: -84.084 bonds (distance) P-C4' energy: -85.903 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -68.161 tors. eta vs tors. theta energy: -132.364 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1569.278084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.278084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.072409 (E_RNA) where: Base-Base interactions energy: -1116.911 where: short stacking energy: -468.548 Base-Backbone interact. energy: -0.500 local terms energy: -452.661568 where: bonds (distance) C4'-P energy: -76.354 bonds (distance) P-C4' energy: -84.735 flat angles C4'-P-C4' energy: -99.116 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -136.760 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: 293 Temperature: 1.000000 Total energy: -1544.108353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.108353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.282105 (E_RNA) where: Base-Base interactions energy: -1099.816 where: short stacking energy: -451.033 Base-Backbone interact. energy: 0.642 local terms energy: -446.108213 where: bonds (distance) C4'-P energy: -79.770 bonds (distance) P-C4' energy: -81.760 flat angles C4'-P-C4' energy: -92.780 flat angles P-C4'-P energy: -59.921 tors. eta vs tors. theta energy: -131.877 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1496.478390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.478390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.634133 (E_RNA) where: Base-Base interactions energy: -1055.819 where: short stacking energy: -429.382 Base-Backbone interact. energy: -0.873 local terms energy: -440.941918 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -80.994 flat angles C4'-P-C4' energy: -86.249 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -133.630 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: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1382.205225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.205225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.081081 (E_RNA) where: Base-Base interactions energy: -976.296 where: short stacking energy: -390.632 Base-Backbone interact. energy: -1.357 local terms energy: -408.428371 where: bonds (distance) C4'-P energy: -78.278 bonds (distance) P-C4' energy: -80.551 flat angles C4'-P-C4' energy: -88.944 flat angles P-C4'-P energy: -60.883 tors. eta vs tors. theta energy: -99.773 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1355.384874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.384874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.846652 (E_RNA) where: Base-Base interactions energy: -944.788 where: short stacking energy: -400.963 Base-Backbone interact. energy: 3.177 local terms energy: -427.235837 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -93.851 flat angles C4'-P-C4' energy: -85.497 flat angles P-C4'-P energy: -62.925 tors. eta vs tors. theta energy: -114.896 Dist. restrs. and SS energy: 13.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1284.740877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.740877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.707605 (E_RNA) where: Base-Base interactions energy: -917.772 where: short stacking energy: -368.440 Base-Backbone interact. energy: 5.914 local terms energy: -384.849746 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -87.861 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -105.755 Dist. restrs. and SS energy: 11.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1273.801493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.801493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.189858 (E_RNA) where: Base-Base interactions energy: -902.089 where: short stacking energy: -375.091 Base-Backbone interact. energy: -0.111 local terms energy: -385.990303 where: bonds (distance) C4'-P energy: -65.102 bonds (distance) P-C4' energy: -76.436 flat angles C4'-P-C4' energy: -86.423 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -108.696 Dist. restrs. and SS energy: 14.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1154.220392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.220392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.917571 (E_RNA) where: Base-Base interactions energy: -819.133 where: short stacking energy: -337.657 Base-Backbone interact. energy: -3.334 local terms energy: -344.451047 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -73.579 flat angles C4'-P-C4' energy: -77.719 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -87.827 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1091.987962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.987962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.817450 (E_RNA) where: Base-Base interactions energy: -787.316 where: short stacking energy: -319.297 Base-Backbone interact. energy: 3.765 local terms energy: -331.266898 where: bonds (distance) C4'-P energy: -69.153 bonds (distance) P-C4' energy: -70.787 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 22.829 (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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1629.358899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.358899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.220607 (E_RNA) where: Base-Base interactions energy: -1161.868 where: short stacking energy: -482.673 Base-Backbone interact. energy: -0.358 local terms energy: -467.994523 where: bonds (distance) C4'-P energy: -87.444 bonds (distance) P-C4' energy: -82.890 flat angles C4'-P-C4' energy: -94.783 flat angles P-C4'-P energy: -73.633 tors. eta vs tors. theta energy: -129.244 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1581.382913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.382913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.741970 (E_RNA) where: Base-Base interactions energy: -1112.894 where: short stacking energy: -454.012 Base-Backbone interact. energy: -0.331 local terms energy: -470.517391 where: bonds (distance) C4'-P energy: -90.088 bonds (distance) P-C4' energy: -84.804 flat angles C4'-P-C4' energy: -97.621 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -140.520 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1557.562826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.284040 (E_RNA) where: Base-Base interactions energy: -1098.267 where: short stacking energy: -457.624 Base-Backbone interact. energy: 5.386 local terms energy: -466.403354 where: bonds (distance) C4'-P energy: -84.359 bonds (distance) P-C4' energy: -78.854 flat angles C4'-P-C4' energy: -94.343 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: -142.576 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1545.880556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.880556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.878735 (E_RNA) where: Base-Base interactions energy: -1095.504 where: short stacking energy: -465.643 Base-Backbone interact. energy: -1.360 local terms energy: -450.015067 where: bonds (distance) C4'-P energy: -82.911 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -91.081 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -141.306 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1387.117110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.117110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.319321 (E_RNA) where: Base-Base interactions energy: -1000.741 where: short stacking energy: -413.699 Base-Backbone interact. energy: 1.400 local terms energy: -395.978875 where: bonds (distance) C4'-P energy: -77.310 bonds (distance) P-C4' energy: -70.540 flat angles C4'-P-C4' energy: -85.771 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -115.986 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1305.564829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.564829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.720138 (E_RNA) where: Base-Base interactions energy: -929.041 where: short stacking energy: -394.169 Base-Backbone interact. energy: -1.771 local terms energy: -383.908280 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -82.429 flat angles C4'-P-C4' energy: -85.042 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -105.595 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1325.751432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.751432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.244327 (E_RNA) where: Base-Base interactions energy: -937.541 where: short stacking energy: -378.870 Base-Backbone interact. energy: -2.524 local terms energy: -394.179075 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -78.719 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -110.211 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1247.446083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.446083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.234077 (E_RNA) where: Base-Base interactions energy: -894.439 where: short stacking energy: -375.368 Base-Backbone interact. energy: 3.238 local terms energy: -380.033708 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -80.780 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -95.122 Dist. restrs. and SS energy: 23.788 (S_DIST_RNA) chem. 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: -1152.231164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.231164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.803422 (E_RNA) where: Base-Base interactions energy: -821.693 where: short stacking energy: -338.949 Base-Backbone interact. energy: -1.451 local terms energy: -345.659402 where: bonds (distance) C4'-P energy: -78.280 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -87.803 Dist. restrs. and SS energy: 16.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1141.688994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.688994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.669837 (E_RNA) where: Base-Base interactions energy: -817.502 where: short stacking energy: -323.976 Base-Backbone interact. energy: 1.463 local terms energy: -339.631396 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -87.373 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -87.439 Dist. restrs. and SS energy: 13.981 (S_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: 295 Temperature: 0.900000 Total energy: -1656.843576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.843576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.761886 (E_RNA) where: Base-Base interactions energy: -1161.774 where: short stacking energy: -481.110 Base-Backbone interact. energy: -1.139 local terms energy: -494.848342 where: bonds (distance) C4'-P energy: -92.809 bonds (distance) P-C4' energy: -94.184 flat angles C4'-P-C4' energy: -95.574 flat angles P-C4'-P energy: -76.401 tors. eta vs tors. theta energy: -135.881 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: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1593.822671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.822671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.676966 (E_RNA) where: Base-Base interactions energy: -1123.951 where: short stacking energy: -462.397 Base-Backbone interact. energy: 0.148 local terms energy: -470.874284 where: bonds (distance) C4'-P energy: -83.428 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -100.879 flat angles P-C4'-P energy: -70.890 tors. eta vs tors. theta energy: -139.873 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1556.550263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.379892 (E_RNA) where: Base-Base interactions energy: -1107.547 where: short stacking energy: -457.850 Base-Backbone interact. energy: 11.257 local terms energy: -461.089976 where: bonds (distance) C4'-P energy: -75.019 bonds (distance) P-C4' energy: -83.970 flat angles C4'-P-C4' energy: -91.669 flat angles P-C4'-P energy: -71.343 tors. eta vs tors. theta energy: -139.089 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1526.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.841566 (E_RNA) where: Base-Base interactions energy: -1099.911 where: short stacking energy: -456.174 Base-Backbone interact. energy: -2.443 local terms energy: -425.487584 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -94.698 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -134.530 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1394.962399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.962399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.287145 (E_RNA) where: Base-Base interactions energy: -1009.421 where: short stacking energy: -416.011 Base-Backbone interact. energy: 1.210 local terms energy: -394.076622 where: bonds (distance) C4'-P energy: -72.083 bonds (distance) P-C4' energy: -76.975 flat angles C4'-P-C4' energy: -83.687 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -106.310 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1350.484657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.484657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.666317 (E_RNA) where: Base-Base interactions energy: -963.827 where: short stacking energy: -397.064 Base-Backbone interact. energy: -1.621 local terms energy: -398.218426 where: bonds (distance) C4'-P energy: -66.301 bonds (distance) P-C4' energy: -84.120 flat angles C4'-P-C4' energy: -79.552 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -114.558 Dist. restrs. and SS energy: 13.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1288.486279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.486279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.042094 (E_RNA) where: Base-Base interactions energy: -914.011 where: short stacking energy: -383.063 Base-Backbone interact. energy: -1.532 local terms energy: -385.499674 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -84.647 flat angles P-C4'-P energy: -53.273 tors. eta vs tors. theta energy: -118.306 Dist. restrs. and SS energy: 12.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1245.898893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.898893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.864704 (E_RNA) where: Base-Base interactions energy: -891.754 where: short stacking energy: -348.666 Base-Backbone interact. energy: 4.831 local terms energy: -376.941816 where: bonds (distance) C4'-P energy: -76.401 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: 17.966 (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: 295 Temperature: 1.300000 Total energy: -1139.811047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.811047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.243752 (E_RNA) where: Base-Base interactions energy: -803.019 where: short stacking energy: -332.230 Base-Backbone interact. energy: -3.155 local terms energy: -356.070261 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -70.413 flat angles C4'-P-C4' energy: -80.419 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -97.497 Dist. restrs. and SS energy: 22.433 (S_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: -1151.142071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.142071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.857974 (E_RNA) where: Base-Base interactions energy: -829.232 where: short stacking energy: -358.156 Base-Backbone interact. energy: -2.373 local terms energy: -340.253010 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -91.602 Dist. restrs. and SS energy: 20.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1621.877644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.877644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.678892 (E_RNA) where: Base-Base interactions energy: -1147.431 where: short stacking energy: -491.377 Base-Backbone interact. energy: -1.734 local terms energy: -473.513734 where: bonds (distance) C4'-P energy: -91.584 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -97.703 flat angles P-C4'-P energy: -65.858 tors. eta vs tors. theta energy: -140.875 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1585.155573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.155573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.640121 (E_RNA) where: Base-Base interactions energy: -1131.045 where: short stacking energy: -475.694 Base-Backbone interact. energy: -2.763 local terms energy: -452.832232 where: bonds (distance) C4'-P energy: -74.814 bonds (distance) P-C4' energy: -79.264 flat angles C4'-P-C4' energy: -91.206 flat angles P-C4'-P energy: -70.927 tors. eta vs tors. theta energy: -136.621 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: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1577.442336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.442336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.326156 (E_RNA) where: Base-Base interactions energy: -1115.806 where: short stacking energy: -473.556 Base-Backbone interact. energy: -0.825 local terms energy: -461.695512 where: bonds (distance) C4'-P energy: -77.447 bonds (distance) P-C4' energy: -78.195 flat angles C4'-P-C4' energy: -94.041 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -143.929 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1516.393087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.393087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.685710 (E_RNA) where: Base-Base interactions energy: -1082.833 where: short stacking energy: -441.979 Base-Backbone interact. energy: -0.023 local terms energy: -434.829401 where: bonds (distance) C4'-P energy: -71.422 bonds (distance) P-C4' energy: -73.331 flat angles C4'-P-C4' energy: -89.073 flat angles P-C4'-P energy: -69.294 tors. eta vs tors. theta energy: -131.709 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1394.431552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.431552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.193672 (E_RNA) where: Base-Base interactions energy: -994.978 where: short stacking energy: -400.712 Base-Backbone interact. energy: -0.428 local terms energy: -406.787107 where: bonds (distance) C4'-P energy: -79.101 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -88.702 flat angles P-C4'-P energy: -63.327 tors. eta vs tors. theta energy: -112.213 Dist. restrs. and SS energy: 7.762 (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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1333.523854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.523854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.375286 (E_RNA) where: Base-Base interactions energy: -944.020 where: short stacking energy: -388.043 Base-Backbone interact. energy: -0.547 local terms energy: -398.808257 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -80.325 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -111.591 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1264.001165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.532239 (E_RNA) where: Base-Base interactions energy: -903.954 where: short stacking energy: -377.533 Base-Backbone interact. energy: -2.172 local terms energy: -369.405815 where: bonds (distance) C4'-P energy: -74.134 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -91.587 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -99.474 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1218.983265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.983265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.048276 (E_RNA) where: Base-Base interactions energy: -886.850 where: short stacking energy: -390.074 Base-Backbone interact. energy: 6.487 local terms energy: -359.685501 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -102.875 Dist. restrs. and SS energy: 21.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1166.477115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.477115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.408791 (E_RNA) where: Base-Base interactions energy: -832.409 where: short stacking energy: -331.795 Base-Backbone interact. energy: 3.598 local terms energy: -356.597770 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -79.682 flat angles C4'-P-C4' energy: -71.839 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -82.276 Dist. restrs. and SS energy: 18.932 (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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1080.823432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.823432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.339908 (E_RNA) where: Base-Base interactions energy: -761.901 where: short stacking energy: -311.039 Base-Backbone interact. energy: -2.016 local terms energy: -348.422152 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -79.636 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -93.026 Dist. restrs. and SS energy: 31.516 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1634.013900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.013900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.428321 (E_RNA) where: Base-Base interactions energy: -1168.775 where: short stacking energy: -470.616 Base-Backbone interact. energy: -0.868 local terms energy: -464.785789 where: bonds (distance) C4'-P energy: -85.165 bonds (distance) P-C4' energy: -76.488 flat angles C4'-P-C4' energy: -87.488 flat angles P-C4'-P energy: -79.765 tors. eta vs tors. theta energy: -135.879 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1583.358546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.358546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.094878 (E_RNA) where: Base-Base interactions energy: -1135.355 where: short stacking energy: -467.688 Base-Backbone interact. energy: 2.510 local terms energy: -452.249440 where: bonds (distance) C4'-P energy: -79.783 bonds (distance) P-C4' energy: -81.129 flat angles C4'-P-C4' energy: -96.058 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -143.033 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1569.412364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.412364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.950270 (E_RNA) where: Base-Base interactions energy: -1119.577 where: short stacking energy: -476.908 Base-Backbone interact. energy: 4.830 local terms energy: -456.202947 where: bonds (distance) C4'-P energy: -76.353 bonds (distance) P-C4' energy: -70.377 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -143.761 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1521.908117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.908117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.754451 (E_RNA) where: Base-Base interactions energy: -1078.156 where: short stacking energy: -443.339 Base-Backbone interact. energy: -0.474 local terms energy: -446.124869 where: bonds (distance) C4'-P energy: -76.893 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -97.322 flat angles P-C4'-P energy: -68.566 tors. eta vs tors. theta energy: -128.944 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1387.446439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.446439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.366294 (E_RNA) where: Base-Base interactions energy: -986.120 where: short stacking energy: -409.498 Base-Backbone interact. energy: 0.909 local terms energy: -410.155180 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -77.724 flat angles C4'-P-C4' energy: -83.996 flat angles P-C4'-P energy: -54.752 tors. eta vs tors. theta energy: -116.807 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1331.710952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.710952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.493396 (E_RNA) where: Base-Base interactions energy: -968.396 where: short stacking energy: -386.402 Base-Backbone interact. energy: -0.793 local terms energy: -370.304247 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -88.659 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -113.561 Dist. restrs. and SS energy: 7.782 (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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1333.442514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.442514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.927195 (E_RNA) where: Base-Base interactions energy: -972.374 where: short stacking energy: -384.673 Base-Backbone interact. energy: -0.681 local terms energy: -366.872072 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -109.124 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1234.005113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.005113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.755049 (E_RNA) where: Base-Base interactions energy: -894.763 where: short stacking energy: -381.919 Base-Backbone interact. energy: -1.478 local terms energy: -352.513629 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -83.559 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -101.454 Dist. restrs. and SS energy: 14.750 (S_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: 297 Temperature: 1.300000 Total energy: -1182.134762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.134762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.915167 (E_RNA) where: Base-Base interactions energy: -860.348 where: short stacking energy: -359.758 Base-Backbone interact. energy: 5.898 local terms energy: -347.466045 where: bonds (distance) C4'-P energy: -68.918 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -89.645 Dist. restrs. and SS energy: 19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1087.463508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.463508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.223298 (E_RNA) where: Base-Base interactions energy: -777.856 where: short stacking energy: -321.735 Base-Backbone interact. energy: 1.999 local terms energy: -332.365848 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -82.850 Dist. restrs. and SS energy: 20.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1642.167379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.167379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.479652 (E_RNA) where: Base-Base interactions energy: -1165.609 where: short stacking energy: -474.436 Base-Backbone interact. energy: 3.517 local terms energy: -481.388552 where: bonds (distance) C4'-P energy: -91.173 bonds (distance) P-C4' energy: -90.413 flat angles C4'-P-C4' energy: -91.728 flat angles P-C4'-P energy: -70.388 tors. eta vs tors. theta energy: -137.686 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1574.364839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.364839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.040785 (E_RNA) where: Base-Base interactions energy: -1118.446 where: short stacking energy: -468.465 Base-Backbone interact. energy: 5.349 local terms energy: -461.943901 where: bonds (distance) C4'-P energy: -81.107 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -75.130 tors. eta vs tors. theta energy: -138.907 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1585.381028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.381028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.151146 (E_RNA) where: Base-Base interactions energy: -1134.906 where: short stacking energy: -481.535 Base-Backbone interact. energy: -3.078 local terms energy: -448.166975 where: bonds (distance) C4'-P energy: -73.725 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -98.990 flat angles P-C4'-P energy: -58.989 tors. eta vs tors. theta energy: -145.629 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1499.044733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.044733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.203858 (E_RNA) where: Base-Base interactions energy: -1050.055 where: short stacking energy: -416.570 Base-Backbone interact. energy: -2.505 local terms energy: -448.643680 where: bonds (distance) C4'-P energy: -83.762 bonds (distance) P-C4' energy: -84.715 flat angles C4'-P-C4' energy: -84.597 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -135.723 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1386.798243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.798243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.942835 (E_RNA) where: Base-Base interactions energy: -986.875 where: short stacking energy: -413.110 Base-Backbone interact. energy: -1.228 local terms energy: -403.839297 where: bonds (distance) C4'-P energy: -65.713 bonds (distance) P-C4' energy: -82.563 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -120.612 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1345.568941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.568941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.746379 (E_RNA) where: Base-Base interactions energy: -962.932 where: short stacking energy: -398.026 Base-Backbone interact. energy: 4.748 local terms energy: -392.562496 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -84.664 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -109.791 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1300.995439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.995439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.630459 (E_RNA) where: Base-Base interactions energy: -929.943 where: short stacking energy: -382.560 Base-Backbone interact. energy: -1.114 local terms energy: -380.572826 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -74.040 flat angles C4'-P-C4' energy: -83.502 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -111.327 Dist. restrs. and SS energy: 10.635 (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: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1241.636639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.320132 (E_RNA) where: Base-Base interactions energy: -903.571 where: short stacking energy: -355.499 Base-Backbone interact. energy: 4.078 local terms energy: -358.826541 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -84.471 flat angles P-C4'-P energy: -60.698 tors. eta vs tors. theta energy: -93.597 Dist. restrs. and SS energy: 16.683 (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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1243.842523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.842523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.824676 (E_RNA) where: Base-Base interactions energy: -888.334 where: short stacking energy: -357.000 Base-Backbone interact. energy: 4.641 local terms energy: -378.132073 where: bonds (distance) C4'-P energy: -65.778 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -87.972 flat angles P-C4'-P energy: -59.372 tors. eta vs tors. theta energy: -104.119 Dist. restrs. and SS energy: 17.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1096.502151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.502151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.589482 (E_RNA) where: Base-Base interactions energy: -783.765 where: short stacking energy: -325.902 Base-Backbone interact. energy: -1.006 local terms energy: -332.818001 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -68.577 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -84.659 Dist. restrs. and SS energy: 21.087 (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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1655.104124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.104124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.310625 (E_RNA) where: Base-Base interactions energy: -1172.159 where: short stacking energy: -476.592 Base-Backbone interact. energy: -1.007 local terms energy: -483.145054 where: bonds (distance) C4'-P energy: -88.513 bonds (distance) P-C4' energy: -97.348 flat angles C4'-P-C4' energy: -93.410 flat angles P-C4'-P energy: -66.828 tors. eta vs tors. theta energy: -137.047 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1584.866262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.866262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.201721 (E_RNA) where: Base-Base interactions energy: -1130.540 where: short stacking energy: -481.237 Base-Backbone interact. energy: 1.517 local terms energy: -457.178713 where: bonds (distance) C4'-P energy: -68.116 bonds (distance) P-C4' energy: -78.685 flat angles C4'-P-C4' energy: -95.471 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: -144.245 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1584.140576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.140576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.157622 (E_RNA) where: Base-Base interactions energy: -1129.341 where: short stacking energy: -476.051 Base-Backbone interact. energy: 0.577 local terms energy: -456.392829 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -92.493 flat angles P-C4'-P energy: -68.811 tors. eta vs tors. theta energy: -142.819 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1499.124391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.124391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.944802 (E_RNA) where: Base-Base interactions energy: -1070.999 where: short stacking energy: -441.711 Base-Backbone interact. energy: -1.141 local terms energy: -428.804542 where: bonds (distance) C4'-P energy: -68.514 bonds (distance) P-C4' energy: -81.614 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -66.217 tors. eta vs tors. theta energy: -129.469 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1355.955606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.955606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.662766 (E_RNA) where: Base-Base interactions energy: -955.503 where: short stacking energy: -397.403 Base-Backbone interact. energy: -2.231 local terms energy: -402.928342 where: bonds (distance) C4'-P energy: -75.432 bonds (distance) P-C4' energy: -78.177 flat angles C4'-P-C4' energy: -94.366 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -105.455 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1383.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.085441 (E_RNA) where: Base-Base interactions energy: -964.616 where: short stacking energy: -410.285 Base-Backbone interact. energy: -0.601 local terms energy: -427.868730 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -76.948 flat angles C4'-P-C4' energy: -88.053 flat angles P-C4'-P energy: -67.044 tors. eta vs tors. theta energy: -125.638 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1288.064322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.064322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.136140 (E_RNA) where: Base-Base interactions energy: -914.200 where: short stacking energy: -373.312 Base-Backbone interact. energy: -2.895 local terms energy: -381.041654 where: bonds (distance) C4'-P energy: -75.290 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -98.664 Dist. restrs. and SS energy: 10.072 (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: 299 Temperature: 1.250000 Total energy: -1218.568249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.568249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.492369 (E_RNA) where: Base-Base interactions energy: -869.035 where: short stacking energy: -355.131 Base-Backbone interact. energy: -2.098 local terms energy: -358.359509 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -72.165 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -96.496 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1197.293442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.293442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.610885 (E_RNA) where: Base-Base interactions energy: -864.057 where: short stacking energy: -374.354 Base-Backbone interact. energy: 6.853 local terms energy: -357.406605 where: bonds (distance) C4'-P energy: -70.819 bonds (distance) P-C4' energy: -72.677 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -94.884 Dist. restrs. and SS energy: 17.317 (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: 299 Temperature: 1.350000 Total energy: -1125.461887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.461887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.162897 (E_RNA) where: Base-Base interactions energy: -796.094 where: short stacking energy: -333.493 Base-Backbone interact. energy: -0.823 local terms energy: -352.246143 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -97.941 Dist. restrs. and SS energy: 23.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1644.857278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.857278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.962335 (E_RNA) where: Base-Base interactions energy: -1171.282 where: short stacking energy: -468.944 Base-Backbone interact. energy: -1.785 local terms energy: -472.895142 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -78.539 flat angles C4'-P-C4' energy: -106.552 flat angles P-C4'-P energy: -75.380 tors. eta vs tors. theta energy: -132.500 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1591.621494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.621494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.646653 (E_RNA) where: Base-Base interactions energy: -1123.449 where: short stacking energy: -474.016 Base-Backbone interact. energy: -2.190 local terms energy: -468.007347 where: bonds (distance) C4'-P energy: -85.196 bonds (distance) P-C4' energy: -80.129 flat angles C4'-P-C4' energy: -94.186 flat angles P-C4'-P energy: -63.391 tors. eta vs tors. theta energy: -145.105 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: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1559.891767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.891767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.764408 (E_RNA) where: Base-Base interactions energy: -1097.739 where: short stacking energy: -459.122 Base-Backbone interact. energy: 7.913 local terms energy: -470.938612 where: bonds (distance) C4'-P energy: -86.188 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -95.016 flat angles P-C4'-P energy: -65.972 tors. eta vs tors. theta energy: -141.856 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1497.028550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.028550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.426752 (E_RNA) where: Base-Base interactions energy: -1060.789 where: short stacking energy: -430.977 Base-Backbone interact. energy: -2.788 local terms energy: -434.849972 where: bonds (distance) C4'-P energy: -88.728 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -92.670 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -120.134 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1371.927493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.927493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.685022 (E_RNA) where: Base-Base interactions energy: -976.377 where: short stacking energy: -388.223 Base-Backbone interact. energy: 0.413 local terms energy: -400.720935 where: bonds (distance) C4'-P energy: -74.063 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -93.462 flat angles P-C4'-P energy: -65.710 tors. eta vs tors. theta energy: -100.051 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1366.281075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.281075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.024413 (E_RNA) where: Base-Base interactions energy: -964.867 where: short stacking energy: -389.538 Base-Backbone interact. energy: -1.306 local terms energy: -412.851530 where: bonds (distance) C4'-P energy: -72.199 bonds (distance) P-C4' energy: -82.788 flat angles C4'-P-C4' energy: -80.272 flat angles P-C4'-P energy: -63.801 tors. eta vs tors. theta energy: -113.792 Dist. restrs. and SS energy: 12.743 (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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1305.998653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.998653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.590010 (E_RNA) where: Base-Base interactions energy: -928.816 where: short stacking energy: -394.195 Base-Backbone interact. energy: -1.190 local terms energy: -384.584274 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -85.743 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -115.636 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1244.138964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.138964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.445444 (E_RNA) where: Base-Base interactions energy: -888.130 where: short stacking energy: -352.153 Base-Backbone interact. energy: 0.483 local terms energy: -367.798170 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -69.571 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -94.445 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1190.770539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.770539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.177651 (E_RNA) where: Base-Base interactions energy: -858.445 where: short stacking energy: -354.165 Base-Backbone interact. energy: 1.383 local terms energy: -348.115891 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -69.213 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -101.311 Dist. restrs. and SS energy: 14.407 (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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1165.420364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.420364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.694533 (E_RNA) where: Base-Base interactions energy: -834.940 where: short stacking energy: -339.861 Base-Backbone interact. energy: 1.666 local terms energy: -355.420807 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -85.586 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -96.313 Dist. restrs. and SS energy: 23.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1630.817614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.817614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.700632 (E_RNA) where: Base-Base interactions energy: -1165.672 where: short stacking energy: -472.666 Base-Backbone interact. energy: -1.617 local terms energy: -464.412600 where: bonds (distance) C4'-P energy: -72.432 bonds (distance) P-C4' energy: -87.369 flat angles C4'-P-C4' energy: -98.494 flat angles P-C4'-P energy: -72.083 tors. eta vs tors. theta energy: -134.034 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1579.104975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.104975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.528079 (E_RNA) where: Base-Base interactions energy: -1120.310 where: short stacking energy: -471.749 Base-Backbone interact. energy: -0.129 local terms energy: -460.088860 where: bonds (distance) C4'-P energy: -75.085 bonds (distance) P-C4' energy: -85.669 flat angles C4'-P-C4' energy: -92.712 flat angles P-C4'-P energy: -67.336 tors. eta vs tors. theta energy: -139.286 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1569.793590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.793590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.861565 (E_RNA) where: Base-Base interactions energy: -1129.440 where: short stacking energy: -464.855 Base-Backbone interact. energy: -0.359 local terms energy: -441.062505 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -97.647 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -137.258 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1508.109025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.109025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.207066 (E_RNA) where: Base-Base interactions energy: -1089.284 where: short stacking energy: -461.507 Base-Backbone interact. energy: 0.599 local terms energy: -420.521639 where: bonds (distance) C4'-P energy: -73.130 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -85.645 flat angles P-C4'-P energy: -58.965 tors. eta vs tors. theta energy: -132.542 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1393.148663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.148663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.675396 (E_RNA) where: Base-Base interactions energy: -1010.717 where: short stacking energy: -416.681 Base-Backbone interact. energy: -1.921 local terms energy: -388.036587 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -81.752 flat angles C4'-P-C4' energy: -81.886 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -109.396 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1362.121145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.276396 (E_RNA) where: Base-Base interactions energy: -974.614 where: short stacking energy: -412.127 Base-Backbone interact. energy: 0.922 local terms energy: -400.585028 where: bonds (distance) C4'-P energy: -68.272 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -83.779 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: -118.075 Dist. restrs. and SS energy: 12.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1289.684096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.684096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.422105 (E_RNA) where: Base-Base interactions energy: -920.646 where: short stacking energy: -390.315 Base-Backbone interact. energy: 3.567 local terms energy: -381.343272 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -74.681 flat angles C4'-P-C4' energy: -75.705 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -115.222 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1224.980510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.980510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.978176 (E_RNA) where: Base-Base interactions energy: -880.179 where: short stacking energy: -376.230 Base-Backbone interact. energy: 0.344 local terms energy: -350.143216 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -108.433 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1151.258803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.258803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.736188 (E_RNA) where: Base-Base interactions energy: -809.847 where: short stacking energy: -340.217 Base-Backbone interact. energy: -4.117 local terms energy: -364.772263 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -77.515 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -59.884 tors. eta vs tors. theta energy: -91.194 Dist. restrs. and SS energy: 27.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1140.054031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.054031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.000510 (E_RNA) where: Base-Base interactions energy: -849.288 where: short stacking energy: -328.722 Base-Backbone interact. energy: 12.384 local terms energy: -325.097105 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -89.989 Dist. restrs. and SS energy: 21.946 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1614.523829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.523829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.333279 (E_RNA) where: Base-Base interactions energy: -1157.815 where: short stacking energy: -452.232 Base-Backbone interact. energy: -4.475 local terms energy: -453.043398 where: bonds (distance) C4'-P energy: -80.065 bonds (distance) P-C4' energy: -82.871 flat angles C4'-P-C4' energy: -90.774 flat angles P-C4'-P energy: -70.247 tors. eta vs tors. theta energy: -129.087 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1582.636142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.636142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.510889 (E_RNA) where: Base-Base interactions energy: -1126.539 where: short stacking energy: -478.787 Base-Backbone interact. energy: 0.068 local terms energy: -457.040105 where: bonds (distance) C4'-P energy: -78.496 bonds (distance) P-C4' energy: -80.362 flat angles C4'-P-C4' energy: -88.119 flat angles P-C4'-P energy: -67.166 tors. eta vs tors. theta energy: -142.897 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1554.171500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.171500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.303093 (E_RNA) where: Base-Base interactions energy: -1119.547 where: short stacking energy: -476.550 Base-Backbone interact. energy: 2.831 local terms energy: -438.587110 where: bonds (distance) C4'-P energy: -76.354 bonds (distance) P-C4' energy: -77.271 flat angles C4'-P-C4' energy: -90.178 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -138.116 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1507.163489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.163489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.602808 (E_RNA) where: Base-Base interactions energy: -1077.108 where: short stacking energy: -443.041 Base-Backbone interact. energy: -1.522 local terms energy: -429.971993 where: bonds (distance) C4'-P energy: -72.014 bonds (distance) P-C4' energy: -80.356 flat angles C4'-P-C4' energy: -83.307 flat angles P-C4'-P energy: -66.864 tors. eta vs tors. theta energy: -127.431 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1395.363223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.363223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.055997 (E_RNA) where: Base-Base interactions energy: -1005.021 where: short stacking energy: -422.474 Base-Backbone interact. energy: -0.143 local terms energy: -395.891537 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -85.903 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -62.593 tors. eta vs tors. theta energy: -112.258 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1380.204303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.204303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.115531 (E_RNA) where: Base-Base interactions energy: -994.908 where: short stacking energy: -402.540 Base-Backbone interact. energy: 2.348 local terms energy: -397.554972 where: bonds (distance) C4'-P energy: -77.465 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -77.230 flat angles P-C4'-P energy: -64.903 tors. eta vs tors. theta energy: -110.948 Dist. restrs. and SS energy: 9.911 (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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1284.900240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.900240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.223239 (E_RNA) where: Base-Base interactions energy: -904.702 where: short stacking energy: -400.217 Base-Backbone interact. energy: 0.443 local terms energy: -389.964960 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -88.679 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -124.096 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1232.569568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.569568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.229910 (E_RNA) where: Base-Base interactions energy: -888.785 where: short stacking energy: -379.315 Base-Backbone interact. energy: 1.699 local terms energy: -367.143906 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -78.915 flat angles P-C4'-P energy: -65.413 tors. eta vs tors. theta energy: -97.767 Dist. restrs. and SS energy: 21.660 (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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1166.368695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.368695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.447728 (E_RNA) where: Base-Base interactions energy: -807.804 where: short stacking energy: -322.383 Base-Backbone interact. energy: -0.597 local terms energy: -377.046598 where: bonds (distance) C4'-P energy: -79.574 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -87.488 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -88.074 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1112.875994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.875994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.410723 (E_RNA) where: Base-Base interactions energy: -797.774 where: short stacking energy: -314.607 Base-Backbone interact. energy: -1.931 local terms energy: -338.705354 where: bonds (distance) C4'-P energy: -75.127 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -85.808 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -80.741 Dist. restrs. and SS energy: 25.535 (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: 303 Temperature: 0.900000 Total energy: -1648.389549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.389549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.407353 (E_RNA) where: Base-Base interactions energy: -1163.925 where: short stacking energy: -459.395 Base-Backbone interact. energy: 1.777 local terms energy: -487.259291 where: bonds (distance) C4'-P energy: -82.388 bonds (distance) P-C4' energy: -93.671 flat angles C4'-P-C4' energy: -99.623 flat angles P-C4'-P energy: -75.064 tors. eta vs tors. theta energy: -136.512 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1614.703722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.703722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.561738 (E_RNA) where: Base-Base interactions energy: -1130.754 where: short stacking energy: -471.451 Base-Backbone interact. energy: -1.552 local terms energy: -483.256472 where: bonds (distance) C4'-P energy: -82.102 bonds (distance) P-C4' energy: -89.277 flat angles C4'-P-C4' energy: -98.556 flat angles P-C4'-P energy: -67.093 tors. eta vs tors. theta energy: -146.228 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1557.266924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.266924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.900717 (E_RNA) where: Base-Base interactions energy: -1108.824 where: short stacking energy: -446.085 Base-Backbone interact. energy: -0.716 local terms energy: -449.361359 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -93.421 flat angles P-C4'-P energy: -75.020 tors. eta vs tors. theta energy: -136.219 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1508.944676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.944676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.578655 (E_RNA) where: Base-Base interactions energy: -1068.449 where: short stacking energy: -446.876 Base-Backbone interact. energy: -1.428 local terms energy: -440.701522 where: bonds (distance) C4'-P energy: -85.386 bonds (distance) P-C4' energy: -72.834 flat angles C4'-P-C4' energy: -80.597 flat angles P-C4'-P energy: -63.881 tors. eta vs tors. theta energy: -138.003 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1407.770304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.770304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.830023 (E_RNA) where: Base-Base interactions energy: -1016.226 where: short stacking energy: -425.811 Base-Backbone interact. energy: -0.199 local terms energy: -397.405289 where: bonds (distance) C4'-P energy: -69.848 bonds (distance) P-C4' energy: -71.049 flat angles C4'-P-C4' energy: -85.724 flat angles P-C4'-P energy: -58.594 tors. eta vs tors. theta energy: -112.189 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1415.507323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.507323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.489876 (E_RNA) where: Base-Base interactions energy: -996.615 where: short stacking energy: -405.541 Base-Backbone interact. energy: -0.639 local terms energy: -428.235474 where: bonds (distance) C4'-P energy: -74.153 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -90.051 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -124.454 Dist. restrs. and SS energy: 9.983 (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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1275.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.365985 (E_RNA) where: Base-Base interactions energy: -900.490 where: short stacking energy: -376.402 Base-Backbone interact. energy: 0.969 local terms energy: -385.845126 where: bonds (distance) C4'-P energy: -74.708 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -114.213 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1222.223482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.223482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.783871 (E_RNA) where: Base-Base interactions energy: -870.438 where: short stacking energy: -338.140 Base-Backbone interact. energy: 2.179 local terms energy: -366.525529 where: bonds (distance) C4'-P energy: -71.422 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -100.091 Dist. restrs. and SS energy: 12.560 (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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1147.607211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.607211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.391193 (E_RNA) where: Base-Base interactions energy: -810.773 where: short stacking energy: -326.121 Base-Backbone interact. energy: -0.404 local terms energy: -357.214590 where: bonds (distance) C4'-P energy: -78.678 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -81.351 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: 20.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1068.922111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.345560 (E_RNA) where: Base-Base interactions energy: -780.955 where: short stacking energy: -313.292 Base-Backbone interact. energy: -0.771 local terms energy: -310.619100 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 23.423 (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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1630.846561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.846561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.860046 (E_RNA) where: Base-Base interactions energy: -1160.088 where: short stacking energy: -474.897 Base-Backbone interact. energy: -0.199 local terms energy: -472.572876 where: bonds (distance) C4'-P energy: -85.285 bonds (distance) P-C4' energy: -82.822 flat angles C4'-P-C4' energy: -99.367 flat angles P-C4'-P energy: -67.808 tors. eta vs tors. theta energy: -137.291 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1597.480364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.480364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.432808 (E_RNA) where: Base-Base interactions energy: -1126.833 where: short stacking energy: -473.608 Base-Backbone interact. energy: 3.557 local terms energy: -475.156804 where: bonds (distance) C4'-P energy: -90.902 bonds (distance) P-C4' energy: -81.467 flat angles C4'-P-C4' energy: -96.375 flat angles P-C4'-P energy: -70.605 tors. eta vs tors. theta energy: -135.807 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1535.748048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.748048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.713226 (E_RNA) where: Base-Base interactions energy: -1097.740 where: short stacking energy: -458.417 Base-Backbone interact. energy: -2.062 local terms energy: -437.911185 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -82.882 flat angles C4'-P-C4' energy: -94.088 flat angles P-C4'-P energy: -62.258 tors. eta vs tors. theta energy: -129.903 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1552.565013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.565013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.119416 (E_RNA) where: Base-Base interactions energy: -1112.289 where: short stacking energy: -451.140 Base-Backbone interact. energy: -3.014 local terms energy: -438.816313 where: bonds (distance) C4'-P energy: -84.568 bonds (distance) P-C4' energy: -75.716 flat angles C4'-P-C4' energy: -81.867 flat angles P-C4'-P energy: -66.524 tors. eta vs tors. theta energy: -130.141 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1407.575872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.575872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.497128 (E_RNA) where: Base-Base interactions energy: -1015.505 where: short stacking energy: -429.386 Base-Backbone interact. energy: 2.629 local terms energy: -402.621611 where: bonds (distance) C4'-P energy: -81.003 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -87.668 flat angles P-C4'-P energy: -47.964 tors. eta vs tors. theta energy: -117.296 Dist. restrs. and SS energy: 7.921 (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: 304 Temperature: 1.150000 Total energy: -1359.219649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.219649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.563846 (E_RNA) where: Base-Base interactions energy: -981.844 where: short stacking energy: -386.559 Base-Backbone interact. energy: 0.697 local terms energy: -382.416815 where: bonds (distance) C4'-P energy: -68.118 bonds (distance) P-C4' energy: -89.872 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -105.634 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1318.217267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.217267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.221159 (E_RNA) where: Base-Base interactions energy: -940.479 where: short stacking energy: -393.770 Base-Backbone interact. energy: -2.004 local terms energy: -383.738267 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -119.147 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1247.007481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.007481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.000037 (E_RNA) where: Base-Base interactions energy: -895.653 where: short stacking energy: -366.489 Base-Backbone interact. energy: -2.706 local terms energy: -360.640896 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -74.194 flat angles C4'-P-C4' energy: -71.039 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -101.726 Dist. restrs. and SS energy: 11.993 (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: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1126.391762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.391762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.486499 (E_RNA) where: Base-Base interactions energy: -809.482 where: short stacking energy: -336.286 Base-Backbone interact. energy: -1.962 local terms energy: -334.042815 where: bonds (distance) C4'-P energy: -64.769 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -98.015 Dist. restrs. and SS energy: 19.095 (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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1080.447271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.447271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.539204 (E_RNA) where: Base-Base interactions energy: -787.370 where: short stacking energy: -307.884 Base-Backbone interact. energy: 2.895 local terms energy: -317.064115 where: bonds (distance) C4'-P energy: -65.995 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -93.025 Dist. restrs. and SS energy: 21.092 (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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1660.711567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.711567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.780413 (E_RNA) where: Base-Base interactions energy: -1184.951 where: short stacking energy: -495.896 Base-Backbone interact. energy: -0.164 local terms energy: -476.665180 where: bonds (distance) C4'-P energy: -84.390 bonds (distance) P-C4' energy: -89.522 flat angles C4'-P-C4' energy: -95.020 flat angles P-C4'-P energy: -70.059 tors. eta vs tors. theta energy: -137.674 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1586.756377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.756377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.254934 (E_RNA) where: Base-Base interactions energy: -1120.602 where: short stacking energy: -457.249 Base-Backbone interact. energy: -1.134 local terms energy: -466.518799 where: bonds (distance) C4'-P energy: -77.856 bonds (distance) P-C4' energy: -82.239 flat angles C4'-P-C4' energy: -102.356 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -134.056 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1541.759822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.759822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.733251 (E_RNA) where: Base-Base interactions energy: -1104.772 where: short stacking energy: -451.640 Base-Backbone interact. energy: -0.596 local terms energy: -438.365000 where: bonds (distance) C4'-P energy: -86.494 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -89.203 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -135.102 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1534.594927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.594927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.959257 (E_RNA) where: Base-Base interactions energy: -1107.464 where: short stacking energy: -450.256 Base-Backbone interact. energy: 0.227 local terms energy: -428.721833 where: bonds (distance) C4'-P energy: -69.046 bonds (distance) P-C4' energy: -74.596 flat angles C4'-P-C4' energy: -79.843 flat angles P-C4'-P energy: -63.390 tors. eta vs tors. theta energy: -141.846 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1410.902405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.902405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.080161 (E_RNA) where: Base-Base interactions energy: -996.671 where: short stacking energy: -410.474 Base-Backbone interact. energy: 1.598 local terms energy: -424.007878 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -89.869 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -121.570 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1342.896684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.896684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.141374 (E_RNA) where: Base-Base interactions energy: -968.354 where: short stacking energy: -391.972 Base-Backbone interact. energy: 3.627 local terms energy: -382.414625 where: bonds (distance) C4'-P energy: -86.831 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -95.559 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1312.978339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.978339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.830954 (E_RNA) where: Base-Base interactions energy: -941.101 where: short stacking energy: -379.623 Base-Backbone interact. energy: 4.436 local terms energy: -381.166065 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -68.139 flat angles C4'-P-C4' energy: -89.515 flat angles P-C4'-P energy: -55.382 tors. eta vs tors. theta energy: -99.995 Dist. restrs. and SS energy: 4.853 (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: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1230.927079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.927079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.056338 (E_RNA) where: Base-Base interactions energy: -880.195 where: short stacking energy: -373.996 Base-Backbone interact. energy: -1.371 local terms energy: -362.490269 where: bonds (distance) C4'-P energy: -79.624 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -102.553 Dist. restrs. and SS energy: 13.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1090.992871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.992871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.253903 (E_RNA) where: Base-Base interactions energy: -797.610 where: short stacking energy: -338.089 Base-Backbone interact. energy: -1.086 local terms energy: -312.557661 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -87.855 Dist. restrs. and SS energy: 20.261 (S_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: 305 Temperature: 1.350000 Total energy: -1062.045415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.045415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.749140 (E_RNA) where: Base-Base interactions energy: -761.576 where: short stacking energy: -303.902 Base-Backbone interact. energy: -1.959 local terms energy: -320.214437 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -78.603 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: 21.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1621.147876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.147876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.080452 (E_RNA) where: Base-Base interactions energy: -1140.519 where: short stacking energy: -459.098 Base-Backbone interact. energy: -1.999 local terms energy: -479.562018 where: bonds (distance) C4'-P energy: -82.684 bonds (distance) P-C4' energy: -94.420 flat angles C4'-P-C4' energy: -99.051 flat angles P-C4'-P energy: -62.829 tors. eta vs tors. theta energy: -140.577 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: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1593.280519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.280519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.888877 (E_RNA) where: Base-Base interactions energy: -1126.024 where: short stacking energy: -471.419 Base-Backbone interact. energy: -0.824 local terms energy: -468.040422 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -90.548 flat angles C4'-P-C4' energy: -97.775 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -138.721 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1526.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.041263 (E_RNA) where: Base-Base interactions energy: -1078.305 where: short stacking energy: -446.938 Base-Backbone interact. energy: -3.491 local terms energy: -447.244666 where: bonds (distance) C4'-P energy: -84.671 bonds (distance) P-C4' energy: -72.091 flat angles C4'-P-C4' energy: -90.106 flat angles P-C4'-P energy: -71.619 tors. eta vs tors. theta energy: -128.757 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1550.680692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.680692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.695143 (E_RNA) where: Base-Base interactions energy: -1094.253 where: short stacking energy: -461.815 Base-Backbone interact. energy: -2.117 local terms energy: -455.325734 where: bonds (distance) C4'-P energy: -74.249 bonds (distance) P-C4' energy: -84.795 flat angles C4'-P-C4' energy: -91.728 flat angles P-C4'-P energy: -70.180 tors. eta vs tors. theta energy: -134.374 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1396.582187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.582187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.801906 (E_RNA) where: Base-Base interactions energy: -993.643 where: short stacking energy: -414.597 Base-Backbone interact. energy: 4.602 local terms energy: -415.760527 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -80.552 flat angles C4'-P-C4' energy: -88.100 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -122.721 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1347.140876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.140876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.809647 (E_RNA) where: Base-Base interactions energy: -968.276 where: short stacking energy: -386.819 Base-Backbone interact. energy: 4.267 local terms energy: -396.800905 where: bonds (distance) C4'-P energy: -79.124 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -86.973 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1280.839817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.839817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.090411 (E_RNA) where: Base-Base interactions energy: -931.974 where: short stacking energy: -360.484 Base-Backbone interact. energy: 7.947 local terms energy: -365.063708 where: bonds (distance) C4'-P energy: -70.074 bonds (distance) P-C4' energy: -74.745 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -100.402 Dist. restrs. and SS energy: 8.251 (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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1222.891681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.891681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.165862 (E_RNA) where: Base-Base interactions energy: -856.332 where: short stacking energy: -339.881 Base-Backbone interact. energy: 3.152 local terms energy: -388.986250 where: bonds (distance) C4'-P energy: -79.940 bonds (distance) P-C4' energy: -88.583 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -92.372 Dist. restrs. and SS energy: 19.274 (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: 306 Temperature: 1.300000 Total energy: -1122.888372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.888372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.621755 (E_RNA) where: Base-Base interactions energy: -806.721 where: short stacking energy: -315.431 Base-Backbone interact. energy: -1.936 local terms energy: -331.964829 where: bonds (distance) C4'-P energy: -70.669 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -94.892 Dist. restrs. and SS energy: 17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1068.157947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.157947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.824488 (E_RNA) where: Base-Base interactions energy: -754.319 where: short stacking energy: -290.809 Base-Backbone interact. energy: 0.693 local terms energy: -331.198665 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -75.115 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -73.079 Dist. restrs. and SS energy: 16.667 (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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1632.181717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.181717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.239095 (E_RNA) where: Base-Base interactions energy: -1159.482 where: short stacking energy: -489.839 Base-Backbone interact. energy: 0.037 local terms energy: -473.793899 where: bonds (distance) C4'-P energy: -87.524 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -94.064 flat angles P-C4'-P energy: -67.837 tors. eta vs tors. theta energy: -144.715 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1614.143194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.143194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.023789 (E_RNA) where: Base-Base interactions energy: -1143.737 where: short stacking energy: -471.925 Base-Backbone interact. energy: 3.286 local terms energy: -474.573269 where: bonds (distance) C4'-P energy: -78.994 bonds (distance) P-C4' energy: -88.761 flat angles C4'-P-C4' energy: -99.422 flat angles P-C4'-P energy: -59.496 tors. eta vs tors. theta energy: -147.900 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1544.263492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.263492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.181712 (E_RNA) where: Base-Base interactions energy: -1116.632 where: short stacking energy: -448.831 Base-Backbone interact. energy: 2.766 local terms energy: -431.316028 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -84.479 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -63.855 tors. eta vs tors. theta energy: -130.509 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1495.435684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.435684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.379930 (E_RNA) where: Base-Base interactions energy: -1067.868 where: short stacking energy: -442.362 Base-Backbone interact. energy: 3.789 local terms energy: -433.300285 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -78.946 flat angles C4'-P-C4' energy: -85.137 flat angles P-C4'-P energy: -69.051 tors. eta vs tors. theta energy: -132.864 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: 307 Temperature: 1.100000 Total energy: -1411.338726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.338726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.304315 (E_RNA) where: Base-Base interactions energy: -988.336 where: short stacking energy: -411.189 Base-Backbone interact. energy: 0.093 local terms energy: -431.061637 where: bonds (distance) C4'-P energy: -81.370 bonds (distance) P-C4' energy: -82.561 flat angles C4'-P-C4' energy: -82.233 flat angles P-C4'-P energy: -62.848 tors. eta vs tors. theta energy: -122.049 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1325.322039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.322039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.013078 (E_RNA) where: Base-Base interactions energy: -948.642 where: short stacking energy: -376.833 Base-Backbone interact. energy: -2.531 local terms energy: -383.840014 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -86.546 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -100.436 Dist. restrs. and SS energy: 9.691 (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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1300.396006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.396006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.420889 (E_RNA) where: Base-Base interactions energy: -926.933 where: short stacking energy: -380.176 Base-Backbone interact. energy: 4.673 local terms energy: -385.160332 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -72.998 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -101.419 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1231.871469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.871469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.779267 (E_RNA) where: Base-Base interactions energy: -880.762 where: short stacking energy: -357.083 Base-Backbone interact. energy: 4.900 local terms energy: -364.917680 where: bonds (distance) C4'-P energy: -73.350 bonds (distance) P-C4' energy: -71.269 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -93.186 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1136.830407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.830407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.684683 (E_RNA) where: Base-Base interactions energy: -815.868 where: short stacking energy: -352.312 Base-Backbone interact. energy: -2.777 local terms energy: -352.040280 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -98.623 Dist. restrs. and SS energy: 33.854 (S_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: 307 Temperature: 1.350000 Total energy: -1149.634385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.634385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.217929 (E_RNA) where: Base-Base interactions energy: -819.267 where: short stacking energy: -329.895 Base-Backbone interact. energy: 3.200 local terms energy: -353.150757 where: bonds (distance) C4'-P energy: -71.541 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -88.125 Dist. restrs. and SS energy: 19.584 (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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1647.087679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.087679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.232130 (E_RNA) where: Base-Base interactions energy: -1164.286 where: short stacking energy: -484.493 Base-Backbone interact. energy: 0.544 local terms energy: -484.490932 where: bonds (distance) C4'-P energy: -85.315 bonds (distance) P-C4' energy: -91.832 flat angles C4'-P-C4' energy: -91.784 flat angles P-C4'-P energy: -69.860 tors. eta vs tors. theta energy: -145.700 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1578.570990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.199262 (E_RNA) where: Base-Base interactions energy: -1116.077 where: short stacking energy: -460.062 Base-Backbone interact. energy: -0.489 local terms energy: -463.633133 where: bonds (distance) C4'-P energy: -82.568 bonds (distance) P-C4' energy: -78.496 flat angles C4'-P-C4' energy: -100.395 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -139.373 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1546.229452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.229452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.365824 (E_RNA) where: Base-Base interactions energy: -1103.533 where: short stacking energy: -450.989 Base-Backbone interact. energy: -0.986 local terms energy: -443.846533 where: bonds (distance) C4'-P energy: -84.866 bonds (distance) P-C4' energy: -79.593 flat angles C4'-P-C4' energy: -77.227 flat angles P-C4'-P energy: -67.772 tors. eta vs tors. theta energy: -134.388 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1528.997037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.997037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.818314 (E_RNA) where: Base-Base interactions energy: -1100.207 where: short stacking energy: -460.342 Base-Backbone interact. energy: 0.967 local terms energy: -431.578813 where: bonds (distance) C4'-P energy: -77.396 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -93.179 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -140.019 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1399.501396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.501396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.181517 (E_RNA) where: Base-Base interactions energy: -993.261 where: short stacking energy: -407.265 Base-Backbone interact. energy: -1.392 local terms energy: -411.527650 where: bonds (distance) C4'-P energy: -81.148 bonds (distance) P-C4' energy: -74.874 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -123.101 Dist. restrs. and SS energy: 6.680 (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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1339.606486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.606486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.881679 (E_RNA) where: Base-Base interactions energy: -952.009 where: short stacking energy: -404.443 Base-Backbone interact. energy: -2.396 local terms energy: -392.476710 where: bonds (distance) C4'-P energy: -77.687 bonds (distance) P-C4' energy: -83.637 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -106.588 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1297.490348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.490348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.824828 (E_RNA) where: Base-Base interactions energy: -903.664 where: short stacking energy: -361.003 Base-Backbone interact. energy: 5.154 local terms energy: -405.315296 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -87.244 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -102.552 Dist. restrs. and SS energy: 6.334 (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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1197.061846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.061846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.157306 (E_RNA) where: Base-Base interactions energy: -869.055 where: short stacking energy: -333.951 Base-Backbone interact. energy: 2.697 local terms energy: -346.799027 where: bonds (distance) C4'-P energy: -77.784 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -70.367 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -84.708 Dist. restrs. and SS energy: 16.095 (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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1206.163847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.163847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.080321 (E_RNA) where: Base-Base interactions energy: -854.458 where: short stacking energy: -358.764 Base-Backbone interact. energy: -1.933 local terms energy: -358.689350 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -100.620 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1051.541537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.541537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.546618 (E_RNA) where: Base-Base interactions energy: -742.831 where: short stacking energy: -300.968 Base-Backbone interact. energy: -1.382 local terms energy: -335.333802 where: bonds (distance) C4'-P energy: -77.668 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -73.490 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 28.005 (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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1639.144361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.144361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.318303 (E_RNA) where: Base-Base interactions energy: -1159.750 where: short stacking energy: -488.600 Base-Backbone interact. energy: -1.301 local terms energy: -479.266489 where: bonds (distance) C4'-P energy: -85.626 bonds (distance) P-C4' energy: -79.042 flat angles C4'-P-C4' energy: -99.429 flat angles P-C4'-P energy: -66.834 tors. eta vs tors. theta energy: -148.336 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: 309 Temperature: 0.950000 Total energy: -1587.049880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.049880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.779405 (E_RNA) where: Base-Base interactions energy: -1116.809 where: short stacking energy: -462.177 Base-Backbone interact. energy: -0.583 local terms energy: -470.386964 where: bonds (distance) C4'-P energy: -83.962 bonds (distance) P-C4' energy: -79.991 flat angles C4'-P-C4' energy: -97.912 flat angles P-C4'-P energy: -70.816 tors. eta vs tors. theta energy: -137.706 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1552.842740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.842740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.154001 (E_RNA) where: Base-Base interactions energy: -1108.052 where: short stacking energy: -456.297 Base-Backbone interact. energy: -1.669 local terms energy: -444.433139 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -79.181 flat angles C4'-P-C4' energy: -97.741 flat angles P-C4'-P energy: -63.186 tors. eta vs tors. theta energy: -136.782 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1529.293457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.293457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.920920 (E_RNA) where: Base-Base interactions energy: -1111.858 where: short stacking energy: -436.584 Base-Backbone interact. energy: 1.034 local terms energy: -420.096660 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -78.530 flat angles C4'-P-C4' energy: -93.115 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -135.043 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1421.500988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.500988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.595922 (E_RNA) where: Base-Base interactions energy: -1017.711 where: short stacking energy: -425.793 Base-Backbone interact. energy: -0.917 local terms energy: -411.967434 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -75.724 flat angles C4'-P-C4' energy: -86.723 flat angles P-C4'-P energy: -57.494 tors. eta vs tors. theta energy: -116.626 Dist. restrs. and SS energy: 9.095 (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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1319.291675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.291675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.659279 (E_RNA) where: Base-Base interactions energy: -958.994 where: short stacking energy: -390.537 Base-Backbone interact. energy: 2.473 local terms energy: -378.138977 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -66.309 flat angles C4'-P-C4' energy: -91.120 flat angles P-C4'-P energy: -56.829 tors. eta vs tors. theta energy: -100.224 Dist. restrs. and SS energy: 15.368 (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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1290.165615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.165615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.736628 (E_RNA) where: Base-Base interactions energy: -933.786 where: short stacking energy: -378.178 Base-Backbone interact. energy: 2.040 local terms energy: -371.990216 where: bonds (distance) C4'-P energy: -68.659 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -83.305 flat angles P-C4'-P energy: -59.475 tors. eta vs tors. theta energy: -94.538 Dist. restrs. and SS energy: 13.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1269.000593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.000593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.013940 (E_RNA) where: Base-Base interactions energy: -899.492 where: short stacking energy: -355.018 Base-Backbone interact. energy: -0.208 local terms energy: -382.313734 where: bonds (distance) C4'-P energy: -75.606 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -104.258 Dist. restrs. and SS energy: 13.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1180.462253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.462253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.812538 (E_RNA) where: Base-Base interactions energy: -845.081 where: short stacking energy: -330.560 Base-Backbone interact. energy: 16.223 local terms energy: -367.954640 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -77.364 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -63.056 tors. eta vs tors. theta energy: -92.855 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1028.776247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.776247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.071457 (E_RNA) where: Base-Base interactions energy: -744.085 where: short stacking energy: -291.988 Base-Backbone interact. energy: -1.236 local terms energy: -311.751081 where: bonds (distance) C4'-P energy: -65.787 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 28.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1610.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.156021 (E_RNA) where: Base-Base interactions energy: -1135.040 where: short stacking energy: -470.643 Base-Backbone interact. energy: -3.462 local terms energy: -472.654234 where: bonds (distance) C4'-P energy: -89.953 bonds (distance) P-C4' energy: -88.164 flat angles C4'-P-C4' energy: -97.909 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -140.998 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1630.083279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.083279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.212591 (E_RNA) where: Base-Base interactions energy: -1170.663 where: short stacking energy: -497.817 Base-Backbone interact. energy: 1.744 local terms energy: -462.293477 where: bonds (distance) C4'-P energy: -73.220 bonds (distance) P-C4' energy: -76.847 flat angles C4'-P-C4' energy: -95.754 flat angles P-C4'-P energy: -72.859 tors. eta vs tors. theta energy: -143.614 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1566.395627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.395627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.743797 (E_RNA) where: Base-Base interactions energy: -1106.317 where: short stacking energy: -461.816 Base-Backbone interact. energy: -2.796 local terms energy: -458.631468 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -88.729 flat angles C4'-P-C4' energy: -93.722 flat angles P-C4'-P energy: -71.547 tors. eta vs tors. theta energy: -137.088 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1533.789324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.789324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.545251 (E_RNA) where: Base-Base interactions energy: -1078.565 where: short stacking energy: -440.507 Base-Backbone interact. energy: -3.071 local terms energy: -453.909488 where: bonds (distance) C4'-P energy: -80.605 bonds (distance) P-C4' energy: -81.996 flat angles C4'-P-C4' energy: -97.836 flat angles P-C4'-P energy: -60.658 tors. eta vs tors. theta energy: -132.815 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1354.425203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.425203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.906997 (E_RNA) where: Base-Base interactions energy: -970.164 where: short stacking energy: -391.059 Base-Backbone interact. energy: -1.219 local terms energy: -390.523853 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -91.195 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -111.927 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1344.347472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.347472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.561204 (E_RNA) where: Base-Base interactions energy: -975.375 where: short stacking energy: -390.000 Base-Backbone interact. energy: -1.111 local terms energy: -378.074662 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -72.249 flat angles C4'-P-C4' energy: -78.785 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -103.451 Dist. restrs. and SS energy: 10.214 (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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1294.200407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.200407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.161901 (E_RNA) where: Base-Base interactions energy: -947.565 where: short stacking energy: -382.826 Base-Backbone interact. energy: 8.985 local terms energy: -362.582540 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: 6.961 (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: 310 Temperature: 1.250000 Total energy: -1292.850976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.850976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.045918 (E_RNA) where: Base-Base interactions energy: -928.447 where: short stacking energy: -378.255 Base-Backbone interact. energy: -1.071 local terms energy: -374.527762 where: bonds (distance) C4'-P energy: -67.819 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -90.365 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -108.582 Dist. restrs. and SS energy: 11.195 (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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1149.671186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.671186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.493419 (E_RNA) where: Base-Base interactions energy: -820.158 where: short stacking energy: -328.448 Base-Backbone interact. energy: -2.052 local terms energy: -344.283606 where: bonds (distance) C4'-P energy: -75.282 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -77.508 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -86.153 Dist. restrs. and SS energy: 16.822 (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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1080.319002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.319002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.347970 (E_RNA) where: Base-Base interactions energy: -771.610 where: short stacking energy: -305.953 Base-Backbone interact. energy: 0.081 local terms energy: -319.819537 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1612.235838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.235838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.630633 (E_RNA) where: Base-Base interactions energy: -1152.621 where: short stacking energy: -478.434 Base-Backbone interact. energy: -1.247 local terms energy: -459.762260 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -95.460 flat angles P-C4'-P energy: -65.713 tors. eta vs tors. theta energy: -140.939 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1587.190520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.190520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.452729 (E_RNA) where: Base-Base interactions energy: -1127.584 where: short stacking energy: -489.353 Base-Backbone interact. energy: 0.673 local terms energy: -461.540751 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -89.433 flat angles C4'-P-C4' energy: -95.916 flat angles P-C4'-P energy: -61.422 tors. eta vs tors. theta energy: -146.574 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: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1575.369188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.369188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.200146 (E_RNA) where: Base-Base interactions energy: -1124.417 where: short stacking energy: -453.680 Base-Backbone interact. energy: -1.619 local terms energy: -450.164167 where: bonds (distance) C4'-P energy: -78.422 bonds (distance) P-C4' energy: -81.115 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -69.714 tors. eta vs tors. theta energy: -131.477 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1507.219168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.219168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.421668 (E_RNA) where: Base-Base interactions energy: -1044.957 where: short stacking energy: -418.403 Base-Backbone interact. energy: -1.279 local terms energy: -462.185089 where: bonds (distance) C4'-P energy: -73.891 bonds (distance) P-C4' energy: -89.125 flat angles C4'-P-C4' energy: -98.230 flat angles P-C4'-P energy: -71.209 tors. eta vs tors. theta energy: -129.730 Dist. restrs. and SS energy: 1.202 (S_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: 311 Temperature: 1.100000 Total energy: -1381.681105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.681105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.502608 (E_RNA) where: Base-Base interactions energy: -985.530 where: short stacking energy: -402.352 Base-Backbone interact. energy: 2.713 local terms energy: -407.685275 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -80.000 flat angles C4'-P-C4' energy: -84.064 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -111.509 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1368.130150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.130150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.603759 (E_RNA) where: Base-Base interactions energy: -984.505 where: short stacking energy: -409.604 Base-Backbone interact. energy: 5.187 local terms energy: -397.285300 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -88.251 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -114.415 Dist. restrs. and SS energy: 8.474 (S_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: 311 Temperature: 1.200000 Total energy: -1270.647143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.647143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.607076 (E_RNA) where: Base-Base interactions energy: -923.360 where: short stacking energy: -380.729 Base-Backbone interact. energy: -0.009 local terms energy: -357.237658 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -51.150 tors. eta vs tors. theta energy: -93.222 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1307.819273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.819273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.266104 (E_RNA) where: Base-Base interactions energy: -937.255 where: short stacking energy: -375.089 Base-Backbone interact. energy: 0.576 local terms energy: -377.586603 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -81.410 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -104.679 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1176.344177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.344177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.120674 (E_RNA) where: Base-Base interactions energy: -843.402 where: short stacking energy: -352.621 Base-Backbone interact. energy: 10.555 local terms energy: -362.273235 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -80.604 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -101.065 Dist. restrs. and SS energy: 18.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1015.418099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.418099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.749559 (E_RNA) where: Base-Base interactions energy: -732.209 where: short stacking energy: -290.466 Base-Backbone interact. energy: 5.629 local terms energy: -302.169814 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -76.337 flat angles C4'-P-C4' energy: -70.143 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 13.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1615.772965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.772965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.885764 (E_RNA) where: Base-Base interactions energy: -1137.497 where: short stacking energy: -477.699 Base-Backbone interact. energy: 0.469 local terms energy: -479.858358 where: bonds (distance) C4'-P energy: -79.450 bonds (distance) P-C4' energy: -95.699 flat angles C4'-P-C4' energy: -96.797 flat angles P-C4'-P energy: -69.351 tors. eta vs tors. theta energy: -138.562 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: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1588.707903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.707903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.820951 (E_RNA) where: Base-Base interactions energy: -1133.297 where: short stacking energy: -478.472 Base-Backbone interact. energy: 6.478 local terms energy: -463.001944 where: bonds (distance) C4'-P energy: -83.859 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -98.424 flat angles P-C4'-P energy: -62.461 tors. eta vs tors. theta energy: -143.998 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1574.672070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.672070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.881759 (E_RNA) where: Base-Base interactions energy: -1104.523 where: short stacking energy: -455.576 Base-Backbone interact. energy: -0.526 local terms energy: -470.833237 where: bonds (distance) C4'-P energy: -84.216 bonds (distance) P-C4' energy: -87.058 flat angles C4'-P-C4' energy: -99.668 flat angles P-C4'-P energy: -67.556 tors. eta vs tors. theta energy: -132.335 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1518.250840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.250840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.850737 (E_RNA) where: Base-Base interactions energy: -1091.043 where: short stacking energy: -453.891 Base-Backbone interact. energy: -0.810 local terms energy: -427.997274 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -83.244 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -61.754 tors. eta vs tors. theta energy: -140.188 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1428.690267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.690267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.827930 (E_RNA) where: Base-Base interactions energy: -1000.759 where: short stacking energy: -417.014 Base-Backbone interact. energy: 0.293 local terms energy: -435.361158 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -72.869 flat angles C4'-P-C4' energy: -88.010 flat angles P-C4'-P energy: -68.627 tors. eta vs tors. theta energy: -128.334 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: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1357.841553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.841553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.620740 (E_RNA) where: Base-Base interactions energy: -984.979 where: short stacking energy: -388.442 Base-Backbone interact. energy: 3.582 local terms energy: -388.223993 where: bonds (distance) C4'-P energy: -64.107 bonds (distance) P-C4' energy: -79.234 flat angles C4'-P-C4' energy: -86.855 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -105.409 Dist. restrs. and SS energy: 11.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1329.343772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.343772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.327629 (E_RNA) where: Base-Base interactions energy: -955.183 where: short stacking energy: -386.907 Base-Backbone interact. energy: 0.380 local terms energy: -384.525092 where: bonds (distance) C4'-P energy: -70.552 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -80.469 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -111.497 Dist. restrs. and SS energy: 9.984 (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: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1227.751083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.751083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.055073 (E_RNA) where: Base-Base interactions energy: -885.385 where: short stacking energy: -355.159 Base-Backbone interact. energy: -1.918 local terms energy: -350.751965 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -71.300 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -86.165 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1171.436084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.436084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.218477 (E_RNA) where: Base-Base interactions energy: -820.984 where: short stacking energy: -328.347 Base-Backbone interact. energy: 7.175 local terms energy: -374.409417 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -75.837 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -99.543 Dist. restrs. and SS energy: 16.782 (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: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1051.636195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.636195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.221349 (E_RNA) where: Base-Base interactions energy: -754.468 where: short stacking energy: -298.435 Base-Backbone interact. energy: -1.654 local terms energy: -315.099808 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 19.585 (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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1644.139352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.139352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.640213 (E_RNA) where: Base-Base interactions energy: -1167.535 where: short stacking energy: -489.192 Base-Backbone interact. energy: -0.550 local terms energy: -477.555396 where: bonds (distance) C4'-P energy: -83.604 bonds (distance) P-C4' energy: -78.535 flat angles C4'-P-C4' energy: -103.845 flat angles P-C4'-P energy: -70.017 tors. eta vs tors. theta energy: -141.554 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1587.799023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.799023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.924866 (E_RNA) where: Base-Base interactions energy: -1127.778 where: short stacking energy: -467.786 Base-Backbone interact. energy: 0.598 local terms energy: -461.745076 where: bonds (distance) C4'-P energy: -80.188 bonds (distance) P-C4' energy: -88.262 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -65.828 tors. eta vs tors. theta energy: -140.695 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1545.843074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.843074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.434149 (E_RNA) where: Base-Base interactions energy: -1104.614 where: short stacking energy: -451.905 Base-Backbone interact. energy: 0.906 local terms energy: -443.726398 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -80.197 flat angles C4'-P-C4' energy: -92.916 flat angles P-C4'-P energy: -59.126 tors. eta vs tors. theta energy: -134.953 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1526.331969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.331969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.992429 (E_RNA) where: Base-Base interactions energy: -1077.575 where: short stacking energy: -446.699 Base-Backbone interact. energy: -1.627 local terms energy: -449.790505 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -78.145 flat angles C4'-P-C4' energy: -92.461 flat angles P-C4'-P energy: -62.102 tors. eta vs tors. theta energy: -136.535 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1434.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.828527 (E_RNA) where: Base-Base interactions energy: -1017.504 where: short stacking energy: -414.838 Base-Backbone interact. energy: -1.524 local terms energy: -422.800358 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -81.160 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -67.069 tors. eta vs tors. theta energy: -116.234 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1348.028548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.028548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.180969 (E_RNA) where: Base-Base interactions energy: -961.899 where: short stacking energy: -398.426 Base-Backbone interact. energy: 4.809 local terms energy: -396.091538 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -86.896 flat angles C4'-P-C4' energy: -91.387 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -104.335 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1300.870143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.870143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.011439 (E_RNA) where: Base-Base interactions energy: -918.894 where: short stacking energy: -366.551 Base-Backbone interact. energy: 1.051 local terms energy: -390.168218 where: bonds (distance) C4'-P energy: -73.740 bonds (distance) P-C4' energy: -76.857 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -111.361 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1227.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.808300 (E_RNA) where: Base-Base interactions energy: -877.960 where: short stacking energy: -381.538 Base-Backbone interact. energy: -1.923 local terms energy: -363.925653 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -102.500 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1183.753611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.753611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.353842 (E_RNA) where: Base-Base interactions energy: -856.515 where: short stacking energy: -327.358 Base-Backbone interact. energy: 0.683 local terms energy: -343.522578 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -75.358 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -95.205 Dist. restrs. and SS energy: 15.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1018.895545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.895545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.338798 (E_RNA) where: Base-Base interactions energy: -723.250 where: short stacking energy: -309.353 Base-Backbone interact. energy: 0.394 local terms energy: -322.483437 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -86.733 Dist. restrs. and SS energy: 26.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1622.872743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.872743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.773580 (E_RNA) where: Base-Base interactions energy: -1136.147 where: short stacking energy: -475.392 Base-Backbone interact. energy: -0.895 local terms energy: -486.732008 where: bonds (distance) C4'-P energy: -86.505 bonds (distance) P-C4' energy: -89.520 flat angles C4'-P-C4' energy: -98.057 flat angles P-C4'-P energy: -71.980 tors. eta vs tors. theta energy: -140.670 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: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1586.815064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.815064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.004848 (E_RNA) where: Base-Base interactions energy: -1124.600 where: short stacking energy: -469.720 Base-Backbone interact. energy: 0.670 local terms energy: -464.075160 where: bonds (distance) C4'-P energy: -82.382 bonds (distance) P-C4' energy: -69.525 flat angles C4'-P-C4' energy: -103.032 flat angles P-C4'-P energy: -70.290 tors. eta vs tors. theta energy: -138.845 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1564.925592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.581105 (E_RNA) where: Base-Base interactions energy: -1105.586 where: short stacking energy: -472.972 Base-Backbone interact. energy: -0.148 local terms energy: -461.847511 where: bonds (distance) C4'-P energy: -76.880 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -92.564 flat angles P-C4'-P energy: -72.151 tors. eta vs tors. theta energy: -139.721 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1530.915487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.915487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.611773 (E_RNA) where: Base-Base interactions energy: -1094.594 where: short stacking energy: -444.583 Base-Backbone interact. energy: -0.560 local terms energy: -436.456990 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -79.934 flat angles C4'-P-C4' energy: -90.328 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -131.099 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1419.152633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.152633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.149360 (E_RNA) where: Base-Base interactions energy: -1008.528 where: short stacking energy: -417.185 Base-Backbone interact. energy: 5.883 local terms energy: -422.504213 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -87.543 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -123.677 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1353.024604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.924089 (E_RNA) where: Base-Base interactions energy: -959.772 where: short stacking energy: -364.931 Base-Backbone interact. energy: -3.003 local terms energy: -399.148339 where: bonds (distance) C4'-P energy: -78.518 bonds (distance) P-C4' energy: -83.183 flat angles C4'-P-C4' energy: -91.456 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: 8.899 (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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1359.911603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.911603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.034166 (E_RNA) where: Base-Base interactions energy: -992.885 where: short stacking energy: -382.598 Base-Backbone interact. energy: 7.635 local terms energy: -384.784076 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -73.100 flat angles C4'-P-C4' energy: -85.269 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -109.616 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1223.868122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.868122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.241494 (E_RNA) where: Base-Base interactions energy: -875.914 where: short stacking energy: -360.590 Base-Backbone interact. energy: 1.757 local terms energy: -365.084425 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -77.613 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -104.211 Dist. restrs. and SS energy: 15.373 (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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1181.766184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.766184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.095041 (E_RNA) where: Base-Base interactions energy: -838.250 where: short stacking energy: -348.553 Base-Backbone interact. energy: 0.611 local terms energy: -357.456114 where: bonds (distance) C4'-P energy: -77.720 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -71.029 flat angles P-C4'-P energy: -53.974 tors. eta vs tors. theta energy: -79.055 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1018.306712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.306712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.188101 (E_RNA) where: Base-Base interactions energy: -741.326 where: short stacking energy: -297.169 Base-Backbone interact. energy: -3.130 local terms energy: -305.732215 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -69.999 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -77.888 Dist. restrs. and SS energy: 31.881 (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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1621.305487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.305487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.828302 (E_RNA) where: Base-Base interactions energy: -1123.303 where: short stacking energy: -472.434 Base-Backbone interact. energy: -1.609 local terms energy: -497.916472 where: bonds (distance) C4'-P energy: -96.512 bonds (distance) P-C4' energy: -91.902 flat angles C4'-P-C4' energy: -100.953 flat angles P-C4'-P energy: -73.594 tors. eta vs tors. theta energy: -134.955 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1598.299689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.299689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.491513 (E_RNA) where: Base-Base interactions energy: -1108.547 where: short stacking energy: -462.956 Base-Backbone interact. energy: -2.480 local terms energy: -488.464308 where: bonds (distance) C4'-P energy: -93.288 bonds (distance) P-C4' energy: -84.430 flat angles C4'-P-C4' energy: -97.392 flat angles P-C4'-P energy: -72.688 tors. eta vs tors. theta energy: -140.666 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1571.019288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.859819 (E_RNA) where: Base-Base interactions energy: -1116.169 where: short stacking energy: -460.217 Base-Backbone interact. energy: -1.553 local terms energy: -454.137730 where: bonds (distance) C4'-P energy: -86.925 bonds (distance) P-C4' energy: -68.606 flat angles C4'-P-C4' energy: -90.864 flat angles P-C4'-P energy: -71.810 tors. eta vs tors. theta energy: -135.933 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1546.892080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.892080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.839526 (E_RNA) where: Base-Base interactions energy: -1092.134 where: short stacking energy: -454.530 Base-Backbone interact. energy: -1.167 local terms energy: -454.539148 where: bonds (distance) C4'-P energy: -70.761 bonds (distance) P-C4' energy: -84.860 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -71.577 tors. eta vs tors. theta energy: -141.546 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1415.878987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.878987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.055185 (E_RNA) where: Base-Base interactions energy: -999.579 where: short stacking energy: -405.653 Base-Backbone interact. energy: -2.743 local terms energy: -420.733156 where: bonds (distance) C4'-P energy: -77.659 bonds (distance) P-C4' energy: -73.980 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -64.071 tors. eta vs tors. theta energy: -120.986 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1336.740201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.740201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.440788 (E_RNA) where: Base-Base interactions energy: -940.630 where: short stacking energy: -394.823 Base-Backbone interact. energy: -2.072 local terms energy: -410.738141 where: bonds (distance) C4'-P energy: -75.346 bonds (distance) P-C4' energy: -65.661 flat angles C4'-P-C4' energy: -91.495 flat angles P-C4'-P energy: -63.627 tors. eta vs tors. theta energy: -114.610 Dist. restrs. and SS energy: 16.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1336.300849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.300849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.066171 (E_RNA) where: Base-Base interactions energy: -937.218 where: short stacking energy: -392.130 Base-Backbone interact. energy: 4.055 local terms energy: -409.902623 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -78.054 flat angles C4'-P-C4' energy: -89.437 flat angles P-C4'-P energy: -60.939 tors. eta vs tors. theta energy: -117.919 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1255.891564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.891564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.867011 (E_RNA) where: Base-Base interactions energy: -876.609 where: short stacking energy: -364.468 Base-Backbone interact. energy: 2.000 local terms energy: -388.257877 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -73.710 flat angles C4'-P-C4' energy: -85.816 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -100.082 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1197.151635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.151635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.737878 (E_RNA) where: Base-Base interactions energy: -856.336 where: short stacking energy: -338.779 Base-Backbone interact. energy: -2.873 local terms energy: -362.528800 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -88.441 Dist. restrs. and SS energy: 24.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1077.967562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.967562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.702150 (E_RNA) where: Base-Base interactions energy: -765.492 where: short stacking energy: -298.266 Base-Backbone interact. energy: -0.726 local terms energy: -338.484323 where: bonds (distance) C4'-P energy: -64.359 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: 26.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1622.632749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.632749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.462689 (E_RNA) where: Base-Base interactions energy: -1150.967 where: short stacking energy: -469.011 Base-Backbone interact. energy: -1.497 local terms energy: -471.998735 where: bonds (distance) C4'-P energy: -86.423 bonds (distance) P-C4' energy: -81.825 flat angles C4'-P-C4' energy: -100.450 flat angles P-C4'-P energy: -68.850 tors. eta vs tors. theta energy: -134.450 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1598.297413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.297413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.010986 (E_RNA) where: Base-Base interactions energy: -1130.027 where: short stacking energy: -477.886 Base-Backbone interact. energy: 0.082 local terms energy: -469.066117 where: bonds (distance) C4'-P energy: -83.503 bonds (distance) P-C4' energy: -87.748 flat angles C4'-P-C4' energy: -98.043 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -144.032 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1551.927694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.927694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.680928 (E_RNA) where: Base-Base interactions energy: -1130.395 where: short stacking energy: -481.807 Base-Backbone interact. energy: -1.697 local terms energy: -421.588329 where: bonds (distance) C4'-P energy: -74.952 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -90.350 flat angles P-C4'-P energy: -67.871 tors. eta vs tors. theta energy: -129.220 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1530.471459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.471459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.728318 (E_RNA) where: Base-Base interactions energy: -1084.702 where: short stacking energy: -439.055 Base-Backbone interact. energy: -1.674 local terms energy: -445.353015 where: bonds (distance) C4'-P energy: -82.265 bonds (distance) P-C4' energy: -80.453 flat angles C4'-P-C4' energy: -85.355 flat angles P-C4'-P energy: -67.181 tors. eta vs tors. theta energy: -130.100 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1424.725542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.725542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.012265 (E_RNA) where: Base-Base interactions energy: -1023.942 where: short stacking energy: -407.480 Base-Backbone interact. energy: 6.522 local terms energy: -417.591839 where: bonds (distance) C4'-P energy: -67.380 bonds (distance) P-C4' energy: -86.572 flat angles C4'-P-C4' energy: -86.055 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -114.886 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1317.141159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.141159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.419800 (E_RNA) where: Base-Base interactions energy: -935.850 where: short stacking energy: -389.043 Base-Backbone interact. energy: -1.809 local terms energy: -388.761307 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -71.528 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -57.833 tors. eta vs tors. theta energy: -112.224 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1348.302278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.302278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.225319 (E_RNA) where: Base-Base interactions energy: -982.352 where: short stacking energy: -417.209 Base-Backbone interact. energy: -0.218 local terms energy: -370.655757 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -118.713 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1226.023821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.023821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.886492 (E_RNA) where: Base-Base interactions energy: -877.091 where: short stacking energy: -353.746 Base-Backbone interact. energy: 3.527 local terms energy: -366.322487 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -82.792 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -100.172 Dist. restrs. and SS energy: 13.863 (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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1183.291162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.481662 (E_RNA) where: Base-Base interactions energy: -850.478 where: short stacking energy: -330.306 Base-Backbone interact. energy: 19.506 local terms energy: -367.509929 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -76.592 flat angles C4'-P-C4' energy: -84.152 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 15.190 (S_DIST_RNA) chem. 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: -1062.183196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.183196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.349426 (E_RNA) where: Base-Base interactions energy: -775.319 where: short stacking energy: -322.846 Base-Backbone interact. energy: 1.468 local terms energy: -313.498080 where: bonds (distance) C4'-P energy: -73.296 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: 25.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1643.344270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.344270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.501587 (E_RNA) where: Base-Base interactions energy: -1169.973 where: short stacking energy: -479.867 Base-Backbone interact. energy: -0.095 local terms energy: -474.432732 where: bonds (distance) C4'-P energy: -87.413 bonds (distance) P-C4' energy: -80.829 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -74.787 tors. eta vs tors. theta energy: -137.024 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1588.967227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.967227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.030164 (E_RNA) where: Base-Base interactions energy: -1126.496 where: short stacking energy: -483.531 Base-Backbone interact. energy: -0.549 local terms energy: -462.985226 where: bonds (distance) C4'-P energy: -86.083 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -93.745 flat angles P-C4'-P energy: -71.410 tors. eta vs tors. theta energy: -134.291 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1547.787979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.787979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.938309 (E_RNA) where: Base-Base interactions energy: -1082.715 where: short stacking energy: -451.499 Base-Backbone interact. energy: -0.461 local terms energy: -465.762360 where: bonds (distance) C4'-P energy: -79.848 bonds (distance) P-C4' energy: -90.063 flat angles C4'-P-C4' energy: -93.661 flat angles P-C4'-P energy: -65.711 tors. eta vs tors. theta energy: -136.479 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1529.019762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.019762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.485654 (E_RNA) where: Base-Base interactions energy: -1099.447 where: short stacking energy: -441.591 Base-Backbone interact. energy: 0.493 local terms energy: -431.531989 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -93.217 flat angles P-C4'-P energy: -66.910 tors. eta vs tors. theta energy: -133.184 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1401.329043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.329043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.355106 (E_RNA) where: Base-Base interactions energy: -1010.639 where: short stacking energy: -405.188 Base-Backbone interact. energy: -1.585 local terms energy: -397.131164 where: bonds (distance) C4'-P energy: -67.434 bonds (distance) P-C4' energy: -68.473 flat angles C4'-P-C4' energy: -94.198 flat angles P-C4'-P energy: -58.994 tors. eta vs tors. theta energy: -108.032 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1329.986788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.986788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.099049 (E_RNA) where: Base-Base interactions energy: -943.050 where: short stacking energy: -396.719 Base-Backbone interact. energy: -2.370 local terms energy: -395.679024 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -117.358 Dist. restrs. and SS energy: 11.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1323.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.731960 (E_RNA) where: Base-Base interactions energy: -950.708 where: short stacking energy: -373.900 Base-Backbone interact. energy: 6.700 local terms energy: -383.724684 where: bonds (distance) C4'-P energy: -77.528 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -82.421 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -109.133 Dist. restrs. and SS energy: 4.406 (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: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1230.841460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.841460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.255372 (E_RNA) where: Base-Base interactions energy: -868.458 where: short stacking energy: -366.349 Base-Backbone interact. energy: -2.288 local terms energy: -373.508676 where: bonds (distance) C4'-P energy: -67.269 bonds (distance) P-C4' energy: -88.009 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -90.731 Dist. restrs. and SS energy: 13.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1179.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.545261 (E_RNA) where: Base-Base interactions energy: -851.927 where: short stacking energy: -346.472 Base-Backbone interact. energy: 1.774 local terms energy: -344.391882 where: bonds (distance) C4'-P energy: -72.016 bonds (distance) P-C4' energy: -71.452 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -85.171 Dist. restrs. and SS energy: 14.741 (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: 317 Temperature: 1.350000 Total energy: -1100.282508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.282508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.989215 (E_RNA) where: Base-Base interactions energy: -788.479 where: short stacking energy: -310.597 Base-Backbone interact. energy: -0.707 local terms energy: -324.803282 where: bonds (distance) C4'-P energy: -62.684 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -79.257 Dist. restrs. and SS energy: 13.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1623.727232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.727232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.930201 (E_RNA) where: Base-Base interactions energy: -1163.188 where: short stacking energy: -484.612 Base-Backbone interact. energy: -2.571 local terms energy: -459.171980 where: bonds (distance) C4'-P energy: -86.510 bonds (distance) P-C4' energy: -75.574 flat angles C4'-P-C4' energy: -92.440 flat angles P-C4'-P energy: -64.539 tors. eta vs tors. theta energy: -140.109 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1590.998483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.998483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.005457 (E_RNA) where: Base-Base interactions energy: -1122.818 where: short stacking energy: -450.895 Base-Backbone interact. energy: -0.835 local terms energy: -470.352779 where: bonds (distance) C4'-P energy: -76.476 bonds (distance) P-C4' energy: -86.655 flat angles C4'-P-C4' energy: -103.525 flat angles P-C4'-P energy: -71.829 tors. eta vs tors. theta energy: -131.869 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1564.641789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.641789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.128251 (E_RNA) where: Base-Base interactions energy: -1105.764 where: short stacking energy: -470.719 Base-Backbone interact. energy: -2.329 local terms energy: -459.034977 where: bonds (distance) C4'-P energy: -74.648 bonds (distance) P-C4' energy: -87.092 flat angles C4'-P-C4' energy: -90.012 flat angles P-C4'-P energy: -68.411 tors. eta vs tors. theta energy: -138.873 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1496.731171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.731171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.187768 (E_RNA) where: Base-Base interactions energy: -1062.053 where: short stacking energy: -443.698 Base-Backbone interact. energy: -1.360 local terms energy: -435.775310 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -82.087 flat angles C4'-P-C4' energy: -96.568 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -132.964 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1366.639954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.639954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.959621 (E_RNA) where: Base-Base interactions energy: -971.696 where: short stacking energy: -383.152 Base-Backbone interact. energy: -2.025 local terms energy: -400.238737 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -88.992 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -108.994 Dist. restrs. and SS energy: 7.320 (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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1374.251217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.251217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.576096 (E_RNA) where: Base-Base interactions energy: -991.845 where: short stacking energy: -399.548 Base-Backbone interact. energy: -2.492 local terms energy: -384.239942 where: bonds (distance) C4'-P energy: -70.193 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -63.235 tors. eta vs tors. theta energy: -115.303 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1327.399589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.399589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.361050 (E_RNA) where: Base-Base interactions energy: -965.454 where: short stacking energy: -380.731 Base-Backbone interact. energy: -0.179 local terms energy: -365.728277 where: bonds (distance) C4'-P energy: -69.027 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -101.337 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1239.211477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.211477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.406668 (E_RNA) where: Base-Base interactions energy: -897.857 where: short stacking energy: -364.766 Base-Backbone interact. energy: 2.153 local terms energy: -354.703209 where: bonds (distance) C4'-P energy: -69.022 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -79.062 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: 11.195 (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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1205.418336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.418336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.350777 (E_RNA) where: Base-Base interactions energy: -900.784 where: short stacking energy: -367.357 Base-Backbone interact. energy: 12.515 local terms energy: -326.081545 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -59.036 flat angles C4'-P-C4' energy: -74.806 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -100.961 Dist. restrs. and SS energy: 8.932 (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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1093.313070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.313070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.688419 (E_RNA) where: Base-Base interactions energy: -819.576 where: short stacking energy: -324.248 Base-Backbone interact. energy: -2.458 local terms energy: -292.654170 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 21.375 (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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1620.500412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.500412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.775260 (E_RNA) where: Base-Base interactions energy: -1141.442 where: short stacking energy: -482.719 Base-Backbone interact. energy: -2.410 local terms energy: -477.923391 where: bonds (distance) C4'-P energy: -76.599 bonds (distance) P-C4' energy: -86.956 flat angles C4'-P-C4' energy: -100.788 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -147.802 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1591.776619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.776619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.763325 (E_RNA) where: Base-Base interactions energy: -1142.120 where: short stacking energy: -464.106 Base-Backbone interact. energy: 1.592 local terms energy: -452.235273 where: bonds (distance) C4'-P energy: -76.725 bonds (distance) P-C4' energy: -77.310 flat angles C4'-P-C4' energy: -99.213 flat angles P-C4'-P energy: -63.054 tors. eta vs tors. theta energy: -135.933 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1553.086482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.086482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.375954 (E_RNA) where: Base-Base interactions energy: -1092.423 where: short stacking energy: -447.060 Base-Backbone interact. energy: 0.662 local terms energy: -462.615287 where: bonds (distance) C4'-P energy: -78.858 bonds (distance) P-C4' energy: -84.047 flat angles C4'-P-C4' energy: -98.650 flat angles P-C4'-P energy: -67.176 tors. eta vs tors. theta energy: -133.885 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1528.036673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.036673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.508300 (E_RNA) where: Base-Base interactions energy: -1087.164 where: short stacking energy: -452.097 Base-Backbone interact. energy: -0.763 local terms energy: -441.580899 where: bonds (distance) C4'-P energy: -81.379 bonds (distance) P-C4' energy: -76.806 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -138.171 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1399.500165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.500165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.680330 (E_RNA) where: Base-Base interactions energy: -1001.510 where: short stacking energy: -417.901 Base-Backbone interact. energy: -2.780 local terms energy: -402.391135 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -87.534 flat angles P-C4'-P energy: -60.105 tors. eta vs tors. theta energy: -114.656 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1357.542330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.542330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.789041 (E_RNA) where: Base-Base interactions energy: -973.078 where: short stacking energy: -377.571 Base-Backbone interact. energy: -2.951 local terms energy: -387.760573 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -92.986 flat angles P-C4'-P energy: -50.886 tors. eta vs tors. theta energy: -104.962 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1313.374986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.374986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.974006 (E_RNA) where: Base-Base interactions energy: -945.802 where: short stacking energy: -387.356 Base-Backbone interact. energy: -1.861 local terms energy: -372.310864 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -83.343 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -110.429 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1235.611372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.611372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.936188 (E_RNA) where: Base-Base interactions energy: -869.062 where: short stacking energy: -361.415 Base-Backbone interact. energy: 0.329 local terms energy: -377.202575 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -93.392 Dist. restrs. and SS energy: 10.325 (S_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: 319 Temperature: 1.300000 Total energy: -1156.322926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.322926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.976471 (E_RNA) where: Base-Base interactions energy: -815.602 where: short stacking energy: -321.043 Base-Backbone interact. energy: 1.139 local terms energy: -356.512958 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -74.375 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -90.599 Dist. restrs. and SS energy: 14.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1078.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.957480 (E_RNA) where: Base-Base interactions energy: -812.401 where: short stacking energy: -323.266 Base-Backbone interact. energy: -1.468 local terms energy: -287.088097 where: bonds (distance) C4'-P energy: -65.267 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: 22.491 (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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1635.298771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.298771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.527836 (E_RNA) where: Base-Base interactions energy: -1149.035 where: short stacking energy: -492.807 Base-Backbone interact. energy: -2.179 local terms energy: -485.313488 where: bonds (distance) C4'-P energy: -76.563 bonds (distance) P-C4' energy: -84.015 flat angles C4'-P-C4' energy: -107.949 flat angles P-C4'-P energy: -70.880 tors. eta vs tors. theta energy: -145.907 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1589.407328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.407328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.970949 (E_RNA) where: Base-Base interactions energy: -1138.818 where: short stacking energy: -475.109 Base-Backbone interact. energy: 0.637 local terms energy: -452.789270 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -90.418 flat angles C4'-P-C4' energy: -95.662 flat angles P-C4'-P energy: -56.134 tors. eta vs tors. theta energy: -134.814 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: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1561.094887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.094887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.987531 (E_RNA) where: Base-Base interactions energy: -1094.530 where: short stacking energy: -468.185 Base-Backbone interact. energy: 0.414 local terms energy: -468.872202 where: bonds (distance) C4'-P energy: -85.334 bonds (distance) P-C4' energy: -78.356 flat angles C4'-P-C4' energy: -100.378 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -142.482 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1499.095997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.095997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.273100 (E_RNA) where: Base-Base interactions energy: -1069.282 where: short stacking energy: -419.543 Base-Backbone interact. energy: -0.647 local terms energy: -430.343502 where: bonds (distance) C4'-P energy: -77.102 bonds (distance) P-C4' energy: -76.238 flat angles C4'-P-C4' energy: -90.237 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -124.914 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1377.053788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.053788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.919579 (E_RNA) where: Base-Base interactions energy: -968.227 where: short stacking energy: -400.649 Base-Backbone interact. energy: 1.443 local terms energy: -421.135562 where: bonds (distance) C4'-P energy: -82.874 bonds (distance) P-C4' energy: -82.998 flat angles C4'-P-C4' energy: -81.894 flat angles P-C4'-P energy: -59.093 tors. eta vs tors. theta energy: -114.277 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1350.537639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.537639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.775399 (E_RNA) where: Base-Base interactions energy: -971.213 where: short stacking energy: -390.167 Base-Backbone interact. energy: -2.075 local terms energy: -382.487751 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -90.843 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -108.281 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1307.455346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.455346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.476849 (E_RNA) where: Base-Base interactions energy: -923.654 where: short stacking energy: -393.316 Base-Backbone interact. energy: 2.459 local terms energy: -391.281304 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -74.036 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -115.365 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1239.262246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.262246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.551705 (E_RNA) where: Base-Base interactions energy: -876.802 where: short stacking energy: -344.057 Base-Backbone interact. energy: 3.148 local terms energy: -374.898099 where: bonds (distance) C4'-P energy: -77.712 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -80.290 flat angles P-C4'-P energy: -59.669 tors. eta vs tors. theta energy: -93.068 Dist. restrs. and SS energy: 9.289 (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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1111.469663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.469663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.688822 (E_RNA) where: Base-Base interactions energy: -810.520 where: short stacking energy: -317.184 Base-Backbone interact. energy: -1.453 local terms energy: -322.715297 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: 23.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1154.271518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.203358 (E_RNA) where: Base-Base interactions energy: -808.403 where: short stacking energy: -342.482 Base-Backbone interact. energy: -1.614 local terms energy: -366.185851 where: bonds (distance) C4'-P energy: -65.199 bonds (distance) P-C4' energy: -84.066 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -91.184 Dist. restrs. and SS energy: 21.932 (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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1631.334346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.334346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.309875 (E_RNA) where: Base-Base interactions energy: -1146.873 where: short stacking energy: -491.061 Base-Backbone interact. energy: -2.081 local terms energy: -483.355384 where: bonds (distance) C4'-P energy: -86.038 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -97.698 flat angles P-C4'-P energy: -72.481 tors. eta vs tors. theta energy: -143.961 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1608.274367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.749200 (E_RNA) where: Base-Base interactions energy: -1142.434 where: short stacking energy: -487.174 Base-Backbone interact. energy: -1.910 local terms energy: -465.405524 where: bonds (distance) C4'-P energy: -75.853 bonds (distance) P-C4' energy: -90.034 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -65.996 tors. eta vs tors. theta energy: -137.399 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1559.920655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.920655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.280998 (E_RNA) where: Base-Base interactions energy: -1108.011 where: short stacking energy: -466.434 Base-Backbone interact. energy: -2.163 local terms energy: -451.106463 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -84.983 flat angles C4'-P-C4' energy: -94.086 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -143.973 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1511.211199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.211199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.194639 (E_RNA) where: Base-Base interactions energy: -1073.173 where: short stacking energy: -452.761 Base-Backbone interact. energy: -2.588 local terms energy: -436.433838 where: bonds (distance) C4'-P energy: -69.113 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -94.337 flat angles P-C4'-P energy: -64.338 tors. eta vs tors. theta energy: -133.734 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1379.994644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.994644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.790269 (E_RNA) where: Base-Base interactions energy: -978.337 where: short stacking energy: -411.878 Base-Backbone interact. energy: -4.370 local terms energy: -410.084058 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -77.750 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -112.470 Dist. restrs. and SS energy: 12.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1352.975035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.975035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.126491 (E_RNA) where: Base-Base interactions energy: -973.119 where: short stacking energy: -408.844 Base-Backbone interact. energy: 2.697 local terms energy: -390.704936 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -74.949 flat angles C4'-P-C4' energy: -86.089 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -116.779 Dist. restrs. and SS energy: 8.151 (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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1366.753106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.753106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.417011 (E_RNA) where: Base-Base interactions energy: -983.235 where: short stacking energy: -402.262 Base-Backbone interact. energy: -3.942 local terms energy: -383.240590 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -68.460 flat angles C4'-P-C4' energy: -88.328 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -105.259 Dist. restrs. and SS energy: 3.664 (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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1133.326162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.326162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.420337 (E_RNA) where: Base-Base interactions energy: -820.490 where: short stacking energy: -328.003 Base-Backbone interact. energy: 3.598 local terms energy: -330.528174 where: bonds (distance) C4'-P energy: -70.764 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1213.650377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.650377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.342853 (E_RNA) where: Base-Base interactions energy: -865.484 where: short stacking energy: -352.696 Base-Backbone interact. energy: -0.008 local terms energy: -360.851155 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -85.327 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -96.441 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1151.708732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.708732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.891226 (E_RNA) where: Base-Base interactions energy: -829.643 where: short stacking energy: -334.386 Base-Backbone interact. energy: 3.643 local terms energy: -342.890848 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -70.285 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -57.145 tors. eta vs tors. theta energy: -92.232 Dist. restrs. and SS energy: 17.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1617.017272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.017272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.755182 (E_RNA) where: Base-Base interactions energy: -1131.883 where: short stacking energy: -471.451 Base-Backbone interact. energy: -1.287 local terms energy: -484.586071 where: bonds (distance) C4'-P energy: -83.853 bonds (distance) P-C4' energy: -88.429 flat angles C4'-P-C4' energy: -95.961 flat angles P-C4'-P energy: -72.764 tors. eta vs tors. theta energy: -143.579 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1596.110038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.110038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.096703 (E_RNA) where: Base-Base interactions energy: -1160.366 where: short stacking energy: -470.828 Base-Backbone interact. energy: -1.330 local terms energy: -435.400678 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -90.115 flat angles P-C4'-P energy: -70.898 tors. eta vs tors. theta energy: -130.611 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1561.018006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.018006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.571214 (E_RNA) where: Base-Base interactions energy: -1109.010 where: short stacking energy: -444.907 Base-Backbone interact. energy: 1.946 local terms energy: -455.507008 where: bonds (distance) C4'-P energy: -73.426 bonds (distance) P-C4' energy: -77.623 flat angles C4'-P-C4' energy: -93.075 flat angles P-C4'-P energy: -67.174 tors. eta vs tors. theta energy: -144.209 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1537.211689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.203679 (E_RNA) where: Base-Base interactions energy: -1101.763 where: short stacking energy: -461.369 Base-Backbone interact. energy: -1.328 local terms energy: -435.112896 where: bonds (distance) C4'-P energy: -72.139 bonds (distance) P-C4' energy: -73.368 flat angles C4'-P-C4' energy: -89.672 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -143.552 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1363.391498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.391498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.862943 (E_RNA) where: Base-Base interactions energy: -971.224 where: short stacking energy: -395.332 Base-Backbone interact. energy: 1.602 local terms energy: -404.241154 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -79.441 flat angles C4'-P-C4' energy: -81.067 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -109.286 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1404.417717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.417717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.136800 (E_RNA) where: Base-Base interactions energy: -990.005 where: short stacking energy: -409.208 Base-Backbone interact. energy: 0.488 local terms energy: -423.620010 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -96.031 flat angles P-C4'-P energy: -66.623 tors. eta vs tors. theta energy: -122.597 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1332.266699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.266699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.967904 (E_RNA) where: Base-Base interactions energy: -989.149 where: short stacking energy: -386.243 Base-Backbone interact. energy: 1.446 local terms energy: -348.264494 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -106.482 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1155.042464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.042464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.619209 (E_RNA) where: Base-Base interactions energy: -832.032 where: short stacking energy: -332.043 Base-Backbone interact. energy: -1.183 local terms energy: -338.404742 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -73.155 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: 16.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1164.514479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.514479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.695063 (E_RNA) where: Base-Base interactions energy: -837.685 where: short stacking energy: -340.573 Base-Backbone interact. energy: -2.670 local terms energy: -335.340371 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -74.242 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -87.756 Dist. restrs. and SS energy: 11.181 (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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1165.066726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.066726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.272548 (E_RNA) where: Base-Base interactions energy: -838.218 where: short stacking energy: -338.701 Base-Backbone interact. energy: 2.467 local terms energy: -344.521345 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -72.963 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 15.206 (S_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: 323 Temperature: 0.900000 Total energy: -1602.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.971339 (E_RNA) where: Base-Base interactions energy: -1123.227 where: short stacking energy: -481.415 Base-Backbone interact. energy: 0.363 local terms energy: -481.107204 where: bonds (distance) C4'-P energy: -82.388 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -98.963 flat angles P-C4'-P energy: -65.407 tors. eta vs tors. theta energy: -152.001 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1579.244506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.244506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.187511 (E_RNA) where: Base-Base interactions energy: -1101.896 where: short stacking energy: -468.327 Base-Backbone interact. energy: 1.606 local terms energy: -479.897696 where: bonds (distance) C4'-P energy: -78.149 bonds (distance) P-C4' energy: -84.327 flat angles C4'-P-C4' energy: -100.167 flat angles P-C4'-P energy: -71.132 tors. eta vs tors. theta energy: -146.123 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1549.130210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.130210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.894836 (E_RNA) where: Base-Base interactions energy: -1113.951 where: short stacking energy: -434.773 Base-Backbone interact. energy: 2.700 local terms energy: -438.644453 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -79.201 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -130.229 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1537.939893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.939893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.106017 (E_RNA) where: Base-Base interactions energy: -1120.190 where: short stacking energy: -467.620 Base-Backbone interact. energy: 0.290 local terms energy: -419.206538 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -75.329 flat angles C4'-P-C4' energy: -88.303 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -132.202 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1361.045588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.045588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.422030 (E_RNA) where: Base-Base interactions energy: -955.364 where: short stacking energy: -395.478 Base-Backbone interact. energy: 0.060 local terms energy: -414.117260 where: bonds (distance) C4'-P energy: -85.681 bonds (distance) P-C4' energy: -84.455 flat angles C4'-P-C4' energy: -81.947 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -102.051 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: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1382.816070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.816070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.054543 (E_RNA) where: Base-Base interactions energy: -982.109 where: short stacking energy: -393.563 Base-Backbone interact. energy: -1.585 local terms energy: -406.359862 where: bonds (distance) C4'-P energy: -72.170 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -90.893 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -120.573 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1332.906320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.906320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.287337 (E_RNA) where: Base-Base interactions energy: -942.052 where: short stacking energy: -380.534 Base-Backbone interact. energy: 5.663 local terms energy: -404.897766 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -78.110 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -66.034 tors. eta vs tors. theta energy: -106.921 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1220.074932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.074932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.571457 (E_RNA) where: Base-Base interactions energy: -876.710 where: short stacking energy: -349.282 Base-Backbone interact. energy: 8.160 local terms energy: -367.021442 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -60.958 tors. eta vs tors. theta energy: -97.835 Dist. restrs. and SS energy: 15.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1117.170717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.170717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.510841 (E_RNA) where: Base-Base interactions energy: -805.850 where: short stacking energy: -297.138 Base-Backbone interact. energy: -0.937 local terms energy: -329.724731 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -78.538 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 19.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1183.767453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.767453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.772989 (E_RNA) where: Base-Base interactions energy: -849.763 where: short stacking energy: -339.426 Base-Backbone interact. energy: -0.036 local terms energy: -341.973870 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -89.107 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1630.884153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.884153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.630016 (E_RNA) where: Base-Base interactions energy: -1166.273 where: short stacking energy: -480.769 Base-Backbone interact. energy: 5.266 local terms energy: -470.623346 where: bonds (distance) C4'-P energy: -72.480 bonds (distance) P-C4' energy: -88.223 flat angles C4'-P-C4' energy: -94.776 flat angles P-C4'-P energy: -67.675 tors. eta vs tors. theta energy: -147.470 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1608.046225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.046225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.676579 (E_RNA) where: Base-Base interactions energy: -1134.943 where: short stacking energy: -477.011 Base-Backbone interact. energy: -0.775 local terms energy: -472.958949 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -83.631 flat angles C4'-P-C4' energy: -97.944 flat angles P-C4'-P energy: -75.674 tors. eta vs tors. theta energy: -145.850 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1545.607302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.607302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.466287 (E_RNA) where: Base-Base interactions energy: -1120.046 where: short stacking energy: -442.835 Base-Backbone interact. energy: 0.022 local terms energy: -426.442538 where: bonds (distance) C4'-P energy: -77.529 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -93.906 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -125.857 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1523.670193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.670193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.367211 (E_RNA) where: Base-Base interactions energy: -1075.331 where: short stacking energy: -438.594 Base-Backbone interact. energy: -1.278 local terms energy: -448.758115 where: bonds (distance) C4'-P energy: -85.928 bonds (distance) P-C4' energy: -82.666 flat angles C4'-P-C4' energy: -96.873 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -134.690 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1431.605514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.605514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.228082 (E_RNA) where: Base-Base interactions energy: -1020.305 where: short stacking energy: -416.845 Base-Backbone interact. energy: 3.718 local terms energy: -419.641907 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -74.646 flat angles C4'-P-C4' energy: -88.266 flat angles P-C4'-P energy: -71.800 tors. eta vs tors. theta energy: -118.495 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1348.422506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.422506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.351710 (E_RNA) where: Base-Base interactions energy: -965.273 where: short stacking energy: -399.468 Base-Backbone interact. energy: -1.011 local terms energy: -396.067571 where: bonds (distance) C4'-P energy: -78.792 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -89.024 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -108.472 Dist. restrs. and SS energy: 13.929 (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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1362.781889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.781889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.154003 (E_RNA) where: Base-Base interactions energy: -961.658 where: short stacking energy: -387.100 Base-Backbone interact. energy: 1.870 local terms energy: -406.366321 where: bonds (distance) C4'-P energy: -85.463 bonds (distance) P-C4' energy: -77.185 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -111.172 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1171.479585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.479585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.777539 (E_RNA) where: Base-Base interactions energy: -848.797 where: short stacking energy: -336.640 Base-Backbone interact. energy: -1.406 local terms energy: -333.574713 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1177.546650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.546650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.780374 (E_RNA) where: Base-Base interactions energy: -864.603 where: short stacking energy: -355.477 Base-Backbone interact. energy: -1.661 local terms energy: -322.516370 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -74.903 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -93.185 Dist. restrs. and SS energy: 11.234 (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: 324 Temperature: 1.350000 Total energy: -1137.383840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.383840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.350186 (E_RNA) where: Base-Base interactions energy: -816.487 where: short stacking energy: -324.651 Base-Backbone interact. energy: -1.317 local terms energy: -339.546070 where: bonds (distance) C4'-P energy: -71.084 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -68.146 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -87.028 Dist. restrs. and SS energy: 19.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1612.779997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.779997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.880566 (E_RNA) where: Base-Base interactions energy: -1148.842 where: short stacking energy: -484.053 Base-Backbone interact. energy: 4.453 local terms energy: -469.491786 where: bonds (distance) C4'-P energy: -83.016 bonds (distance) P-C4' energy: -79.893 flat angles C4'-P-C4' energy: -92.066 flat angles P-C4'-P energy: -66.833 tors. eta vs tors. theta energy: -147.684 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: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1595.438812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.438812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.529863 (E_RNA) where: Base-Base interactions energy: -1136.553 where: short stacking energy: -459.777 Base-Backbone interact. energy: -2.258 local terms energy: -457.718711 where: bonds (distance) C4'-P energy: -76.088 bonds (distance) P-C4' energy: -87.714 flat angles C4'-P-C4' energy: -90.551 flat angles P-C4'-P energy: -74.836 tors. eta vs tors. theta energy: -128.530 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1589.271150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.271150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.209275 (E_RNA) where: Base-Base interactions energy: -1124.589 where: short stacking energy: -473.950 Base-Backbone interact. energy: -1.134 local terms energy: -464.486286 where: bonds (distance) C4'-P energy: -76.839 bonds (distance) P-C4' energy: -80.291 flat angles C4'-P-C4' energy: -88.912 flat angles P-C4'-P energy: -70.428 tors. eta vs tors. theta energy: -148.017 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1521.974244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.974244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.420426 (E_RNA) where: Base-Base interactions energy: -1070.199 where: short stacking energy: -439.014 Base-Backbone interact. energy: -1.238 local terms energy: -451.983980 where: bonds (distance) C4'-P energy: -84.899 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -99.247 flat angles P-C4'-P energy: -63.568 tors. eta vs tors. theta energy: -132.133 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1409.684880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.684880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.897361 (E_RNA) where: Base-Base interactions energy: -1002.870 where: short stacking energy: -411.781 Base-Backbone interact. energy: 0.797 local terms energy: -412.824025 where: bonds (distance) C4'-P energy: -73.667 bonds (distance) P-C4' energy: -79.193 flat angles C4'-P-C4' energy: -81.112 flat angles P-C4'-P energy: -63.680 tors. eta vs tors. theta energy: -115.171 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: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1338.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.361868 (E_RNA) where: Base-Base interactions energy: -975.061 where: short stacking energy: -387.384 Base-Backbone interact. energy: -1.284 local terms energy: -378.016969 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -90.337 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -108.588 Dist. restrs. and SS energy: 15.529 (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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1365.182429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.182429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.186153 (E_RNA) where: Base-Base interactions energy: -974.737 where: short stacking energy: -397.253 Base-Backbone interact. energy: -2.628 local terms energy: -393.821093 where: bonds (distance) C4'-P energy: -69.950 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -83.927 flat angles P-C4'-P energy: -49.147 tors. eta vs tors. theta energy: -125.494 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1201.171735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.171735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.809935 (E_RNA) where: Base-Base interactions energy: -854.983 where: short stacking energy: -346.141 Base-Backbone interact. energy: 1.785 local terms energy: -356.612313 where: bonds (distance) C4'-P energy: -67.465 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -80.835 flat angles P-C4'-P energy: -50.519 tors. eta vs tors. theta energy: -93.237 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1153.401729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.401729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.047323 (E_RNA) where: Base-Base interactions energy: -834.167 where: short stacking energy: -358.804 Base-Backbone interact. energy: 1.318 local terms energy: -344.197974 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -98.093 Dist. restrs. and SS energy: 23.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1104.501261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.501261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.538852 (E_RNA) where: Base-Base interactions energy: -786.089 where: short stacking energy: -327.310 Base-Backbone interact. energy: 2.575 local terms energy: -341.025207 where: bonds (distance) C4'-P energy: -65.209 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -87.716 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1620.930609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.930609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.420842 (E_RNA) where: Base-Base interactions energy: -1149.215 where: short stacking energy: -473.385 Base-Backbone interact. energy: 3.831 local terms energy: -477.036692 where: bonds (distance) C4'-P energy: -80.881 bonds (distance) P-C4' energy: -88.155 flat angles C4'-P-C4' energy: -103.142 flat angles P-C4'-P energy: -65.884 tors. eta vs tors. theta energy: -138.976 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1592.308803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.308803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.489271 (E_RNA) where: Base-Base interactions energy: -1127.804 where: short stacking energy: -457.761 Base-Backbone interact. energy: -0.035 local terms energy: -465.650024 where: bonds (distance) C4'-P energy: -78.983 bonds (distance) P-C4' energy: -87.654 flat angles C4'-P-C4' energy: -99.153 flat angles P-C4'-P energy: -71.047 tors. eta vs tors. theta energy: -128.814 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1562.948405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.948405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.304031 (E_RNA) where: Base-Base interactions energy: -1110.122 where: short stacking energy: -482.622 Base-Backbone interact. energy: 5.218 local terms energy: -459.400083 where: bonds (distance) C4'-P energy: -88.400 bonds (distance) P-C4' energy: -84.921 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -60.077 tors. eta vs tors. theta energy: -136.511 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1535.308445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.308445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.709246 (E_RNA) where: Base-Base interactions energy: -1092.491 where: short stacking energy: -461.464 Base-Backbone interact. energy: -1.243 local terms energy: -442.975897 where: bonds (distance) C4'-P energy: -79.756 bonds (distance) P-C4' energy: -71.726 flat angles C4'-P-C4' energy: -90.890 flat angles P-C4'-P energy: -62.279 tors. eta vs tors. theta energy: -138.325 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1404.892893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.892893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.021683 (E_RNA) where: Base-Base interactions energy: -997.013 where: short stacking energy: -415.418 Base-Backbone interact. energy: 3.451 local terms energy: -417.459681 where: bonds (distance) C4'-P energy: -71.916 bonds (distance) P-C4' energy: -81.789 flat angles C4'-P-C4' energy: -84.510 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -121.291 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1354.892539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.892539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.927288 (E_RNA) where: Base-Base interactions energy: -963.355 where: short stacking energy: -396.176 Base-Backbone interact. energy: 2.847 local terms energy: -403.419946 where: bonds (distance) C4'-P energy: -82.151 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -91.928 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -114.750 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1373.042631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.042631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.042393 (E_RNA) where: Base-Base interactions energy: -987.625 where: short stacking energy: -411.614 Base-Backbone interact. energy: -1.258 local terms energy: -392.159586 where: bonds (distance) C4'-P energy: -76.426 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -76.961 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -115.388 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1191.782791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.782791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.722386 (E_RNA) where: Base-Base interactions energy: -865.101 where: short stacking energy: -358.324 Base-Backbone interact. energy: -1.085 local terms energy: -343.536481 where: bonds (distance) C4'-P energy: -67.114 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -80.264 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: 17.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1197.859306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.859306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.199353 (E_RNA) where: Base-Base interactions energy: -866.608 where: short stacking energy: -354.066 Base-Backbone interact. energy: 3.239 local terms energy: -347.830806 where: bonds (distance) C4'-P energy: -69.256 bonds (distance) P-C4' energy: -68.731 flat angles C4'-P-C4' energy: -81.490 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: 13.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1135.639214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.639214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.230283 (E_RNA) where: Base-Base interactions energy: -814.241 where: short stacking energy: -316.680 Base-Backbone interact. energy: -1.944 local terms energy: -333.045338 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -83.377 Dist. restrs. and SS energy: 13.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1629.466797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.466797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.322151 (E_RNA) where: Base-Base interactions energy: -1160.897 where: short stacking energy: -479.852 Base-Backbone interact. energy: 6.672 local terms energy: -476.096422 where: bonds (distance) C4'-P energy: -87.671 bonds (distance) P-C4' energy: -84.274 flat angles C4'-P-C4' energy: -97.932 flat angles P-C4'-P energy: -65.852 tors. eta vs tors. theta energy: -140.368 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1589.847366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.847366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.369001 (E_RNA) where: Base-Base interactions energy: -1106.627 where: short stacking energy: -472.667 Base-Backbone interact. energy: -1.563 local terms energy: -483.178865 where: bonds (distance) C4'-P energy: -82.894 bonds (distance) P-C4' energy: -92.694 flat angles C4'-P-C4' energy: -108.357 flat angles P-C4'-P energy: -60.109 tors. eta vs tors. theta energy: -139.125 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1569.827172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.827172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.026468 (E_RNA) where: Base-Base interactions energy: -1104.991 where: short stacking energy: -476.323 Base-Backbone interact. energy: 1.759 local terms energy: -467.794258 where: bonds (distance) C4'-P energy: -80.815 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -103.155 flat angles P-C4'-P energy: -69.269 tors. eta vs tors. theta energy: -138.753 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1515.517496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.517496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.016458 (E_RNA) where: Base-Base interactions energy: -1087.268 where: short stacking energy: -452.474 Base-Backbone interact. energy: -1.977 local terms energy: -427.771457 where: bonds (distance) C4'-P energy: -79.094 bonds (distance) P-C4' energy: -73.492 flat angles C4'-P-C4' energy: -81.217 flat angles P-C4'-P energy: -67.392 tors. eta vs tors. theta energy: -126.577 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1433.455232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.455232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.559346 (E_RNA) where: Base-Base interactions energy: -1016.126 where: short stacking energy: -412.300 Base-Backbone interact. energy: 4.300 local terms energy: -430.732730 where: bonds (distance) C4'-P energy: -77.308 bonds (distance) P-C4' energy: -87.804 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -107.923 Dist. restrs. and SS energy: 9.104 (S_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: 327 Temperature: 1.150000 Total energy: -1375.406695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.406695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.607321 (E_RNA) where: Base-Base interactions energy: -988.166 where: short stacking energy: -406.712 Base-Backbone interact. energy: -0.590 local terms energy: -394.850854 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -72.893 flat angles C4'-P-C4' energy: -80.025 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -113.911 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1332.822684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.822684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.768799 (E_RNA) where: Base-Base interactions energy: -945.903 where: short stacking energy: -387.932 Base-Backbone interact. energy: -4.473 local terms energy: -389.393021 where: bonds (distance) C4'-P energy: -68.477 bonds (distance) P-C4' energy: -78.881 flat angles C4'-P-C4' energy: -87.326 flat angles P-C4'-P energy: -56.150 tors. eta vs tors. theta energy: -98.559 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1239.903781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.903781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.260598 (E_RNA) where: Base-Base interactions energy: -896.245 where: short stacking energy: -359.942 Base-Backbone interact. energy: 3.614 local terms energy: -358.628874 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -74.904 flat angles C4'-P-C4' energy: -84.805 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -94.849 Dist. restrs. and SS energy: 11.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1185.238086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.238086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.591788 (E_RNA) where: Base-Base interactions energy: -846.409 where: short stacking energy: -324.280 Base-Backbone interact. energy: -3.368 local terms energy: -351.814912 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -87.255 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1147.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.336747 (E_RNA) where: Base-Base interactions energy: -824.708 where: short stacking energy: -312.191 Base-Backbone interact. energy: -1.790 local terms energy: -334.839168 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -88.250 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -88.775 Dist. restrs. and SS energy: 14.073 (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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1623.712000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.712000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.732569 (E_RNA) where: Base-Base interactions energy: -1167.084 where: short stacking energy: -494.807 Base-Backbone interact. energy: -0.832 local terms energy: -456.816487 where: bonds (distance) C4'-P energy: -79.719 bonds (distance) P-C4' energy: -81.648 flat angles C4'-P-C4' energy: -93.884 flat angles P-C4'-P energy: -63.524 tors. eta vs tors. theta energy: -138.041 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1574.547893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.547893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.291811 (E_RNA) where: Base-Base interactions energy: -1127.809 where: short stacking energy: -457.759 Base-Backbone interact. energy: 0.575 local terms energy: -448.057197 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -85.423 flat angles C4'-P-C4' energy: -92.661 flat angles P-C4'-P energy: -72.047 tors. eta vs tors. theta energy: -127.640 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1591.767007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.767007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.650169 (E_RNA) where: Base-Base interactions energy: -1133.206 where: short stacking energy: -478.963 Base-Backbone interact. energy: -0.359 local terms energy: -459.084884 where: bonds (distance) C4'-P energy: -75.454 bonds (distance) P-C4' energy: -78.857 flat angles C4'-P-C4' energy: -94.412 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -146.940 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1537.643255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.643255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.834269 (E_RNA) where: Base-Base interactions energy: -1090.625 where: short stacking energy: -431.484 Base-Backbone interact. energy: -3.523 local terms energy: -444.686844 where: bonds (distance) C4'-P energy: -80.967 bonds (distance) P-C4' energy: -79.752 flat angles C4'-P-C4' energy: -96.467 flat angles P-C4'-P energy: -67.454 tors. eta vs tors. theta energy: -120.047 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1408.906515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.906515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.381999 (E_RNA) where: Base-Base interactions energy: -1029.095 where: short stacking energy: -409.422 Base-Backbone interact. energy: 1.068 local terms energy: -388.354250 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -92.918 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -113.439 Dist. restrs. and SS energy: 7.475 (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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1382.089826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.089826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.728459 (E_RNA) where: Base-Base interactions energy: -999.517 where: short stacking energy: -427.748 Base-Backbone interact. energy: -0.120 local terms energy: -392.091170 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -72.940 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -127.276 Dist. restrs. and SS energy: 9.639 (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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1335.463642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.463642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.272421 (E_RNA) where: Base-Base interactions energy: -937.014 where: short stacking energy: -373.558 Base-Backbone interact. energy: -3.841 local terms energy: -401.417192 where: bonds (distance) C4'-P energy: -83.845 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -105.145 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1207.829141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.829141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.841173 (E_RNA) where: Base-Base interactions energy: -874.339 where: short stacking energy: -378.612 Base-Backbone interact. energy: -1.724 local terms energy: -347.778446 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -76.225 flat angles C4'-P-C4' energy: -77.905 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -97.726 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1160.073563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.073563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.800923 (E_RNA) where: Base-Base interactions energy: -843.790 where: short stacking energy: -328.567 Base-Backbone interact. energy: 1.066 local terms energy: -324.076976 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -87.265 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1156.062630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.062630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.987952 (E_RNA) where: Base-Base interactions energy: -848.700 where: short stacking energy: -344.409 Base-Backbone interact. energy: 0.006 local terms energy: -325.294069 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -80.489 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -95.228 Dist. restrs. and SS energy: 17.925 (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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1650.588034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.588034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.960165 (E_RNA) where: Base-Base interactions energy: -1158.408 where: short stacking energy: -492.031 Base-Backbone interact. energy: 3.623 local terms energy: -497.175563 where: bonds (distance) C4'-P energy: -86.552 bonds (distance) P-C4' energy: -93.652 flat angles C4'-P-C4' energy: -92.357 flat angles P-C4'-P energy: -77.951 tors. eta vs tors. theta energy: -146.664 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1601.498533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.498533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.657806 (E_RNA) where: Base-Base interactions energy: -1123.681 where: short stacking energy: -476.035 Base-Backbone interact. energy: -0.904 local terms energy: -478.072975 where: bonds (distance) C4'-P energy: -78.201 bonds (distance) P-C4' energy: -91.157 flat angles C4'-P-C4' energy: -95.537 flat angles P-C4'-P energy: -75.202 tors. eta vs tors. theta energy: -137.976 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1538.897991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.897991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.268852 (E_RNA) where: Base-Base interactions energy: -1096.543 where: short stacking energy: -458.678 Base-Backbone interact. energy: -1.790 local terms energy: -441.935742 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -80.551 flat angles C4'-P-C4' energy: -95.436 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -136.353 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1525.561033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.561033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.795099 (E_RNA) where: Base-Base interactions energy: -1082.566 where: short stacking energy: -428.982 Base-Backbone interact. energy: -2.361 local terms energy: -441.868069 where: bonds (distance) C4'-P energy: -86.777 bonds (distance) P-C4' energy: -73.596 flat angles C4'-P-C4' energy: -98.957 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -129.839 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1409.196857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.196857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.300433 (E_RNA) where: Base-Base interactions energy: -996.544 where: short stacking energy: -402.409 Base-Backbone interact. energy: 1.252 local terms energy: -422.008204 where: bonds (distance) C4'-P energy: -74.549 bonds (distance) P-C4' energy: -83.878 flat angles C4'-P-C4' energy: -90.014 flat angles P-C4'-P energy: -57.012 tors. eta vs tors. theta energy: -116.556 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1373.568610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.568610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.155572 (E_RNA) where: Base-Base interactions energy: -1000.127 where: short stacking energy: -395.340 Base-Backbone interact. energy: 1.861 local terms energy: -382.889045 where: bonds (distance) C4'-P energy: -85.814 bonds (distance) P-C4' energy: -65.427 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -108.629 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1345.537785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.537785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.989703 (E_RNA) where: Base-Base interactions energy: -962.200 where: short stacking energy: -394.777 Base-Backbone interact. energy: -1.452 local terms energy: -391.337259 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -75.843 flat angles C4'-P-C4' energy: -79.778 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -119.887 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1238.018874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.018874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.889644 (E_RNA) where: Base-Base interactions energy: -923.161 where: short stacking energy: -357.063 Base-Backbone interact. energy: -0.620 local terms energy: -326.108590 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -74.079 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -87.078 Dist. restrs. and SS energy: 11.871 (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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1183.828469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.828469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.746490 (E_RNA) where: Base-Base interactions energy: -859.247 where: short stacking energy: -343.620 Base-Backbone interact. energy: 6.325 local terms energy: -346.824247 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -69.777 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -93.541 Dist. restrs. and SS energy: 15.918 (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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1126.174671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.174671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.546323 (E_RNA) where: Base-Base interactions energy: -799.835 where: short stacking energy: -315.167 Base-Backbone interact. energy: -3.325 local terms energy: -341.386567 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -84.307 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -88.150 Dist. restrs. and SS energy: 18.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1658.942590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.942590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.815894 (E_RNA) where: Base-Base interactions energy: -1182.565 where: short stacking energy: -498.361 Base-Backbone interact. energy: -0.433 local terms energy: -476.817586 where: bonds (distance) C4'-P energy: -83.079 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -103.755 flat angles P-C4'-P energy: -69.369 tors. eta vs tors. theta energy: -145.717 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: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1601.250381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.250381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.397484 (E_RNA) where: Base-Base interactions energy: -1138.407 where: short stacking energy: -475.823 Base-Backbone interact. energy: 4.864 local terms energy: -468.854380 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -90.141 flat angles C4'-P-C4' energy: -94.818 flat angles P-C4'-P energy: -61.654 tors. eta vs tors. theta energy: -148.109 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1565.340640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.340640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.737712 (E_RNA) where: Base-Base interactions energy: -1110.044 where: short stacking energy: -449.853 Base-Backbone interact. energy: -2.331 local terms energy: -453.362878 where: bonds (distance) C4'-P energy: -92.215 bonds (distance) P-C4' energy: -79.878 flat angles C4'-P-C4' energy: -94.589 flat angles P-C4'-P energy: -61.441 tors. eta vs tors. theta energy: -125.240 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1525.355687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.355687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.562236 (E_RNA) where: Base-Base interactions energy: -1091.055 where: short stacking energy: -449.934 Base-Backbone interact. energy: 2.303 local terms energy: -437.811007 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -140.642 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1397.459880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.459880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.476722 (E_RNA) where: Base-Base interactions energy: -1020.482 where: short stacking energy: -420.821 Base-Backbone interact. energy: -3.407 local terms energy: -379.587540 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -76.982 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -66.366 tors. eta vs tors. theta energy: -106.780 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: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1362.963873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.963873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.501007 (E_RNA) where: Base-Base interactions energy: -960.468 where: short stacking energy: -406.961 Base-Backbone interact. energy: -3.116 local terms energy: -407.917442 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -117.925 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1343.459494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.459494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.375296 (E_RNA) where: Base-Base interactions energy: -951.552 where: short stacking energy: -398.065 Base-Backbone interact. energy: -2.005 local terms energy: -396.818589 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -77.263 flat angles C4'-P-C4' energy: -95.062 flat angles P-C4'-P energy: -57.764 tors. eta vs tors. theta energy: -104.905 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1239.190963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.446348 (E_RNA) where: Base-Base interactions energy: -911.993 where: short stacking energy: -372.015 Base-Backbone interact. energy: 6.882 local terms energy: -344.335724 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -80.959 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -95.249 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1196.722923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.722923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.604440 (E_RNA) where: Base-Base interactions energy: -863.337 where: short stacking energy: -346.787 Base-Backbone interact. energy: -1.866 local terms energy: -340.401022 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: 8.882 (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: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1106.213492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.213492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.805948 (E_RNA) where: Base-Base interactions energy: -800.958 where: short stacking energy: -326.107 Base-Backbone interact. energy: 10.232 local terms energy: -332.079533 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -84.800 Dist. restrs. and SS energy: 16.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1628.354759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.354759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.401483 (E_RNA) where: Base-Base interactions energy: -1134.425 where: short stacking energy: -487.798 Base-Backbone interact. energy: 1.424 local terms energy: -496.401223 where: bonds (distance) C4'-P energy: -82.704 bonds (distance) P-C4' energy: -80.310 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -83.888 tors. eta vs tors. theta energy: -150.477 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1609.326933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.326933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.332728 (E_RNA) where: Base-Base interactions energy: -1133.472 where: short stacking energy: -471.998 Base-Backbone interact. energy: -0.964 local terms energy: -475.896318 where: bonds (distance) C4'-P energy: -74.843 bonds (distance) P-C4' energy: -97.811 flat angles C4'-P-C4' energy: -98.875 flat angles P-C4'-P energy: -67.851 tors. eta vs tors. theta energy: -136.517 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1575.324618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.324618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.502375 (E_RNA) where: Base-Base interactions energy: -1123.618 where: short stacking energy: -461.032 Base-Backbone interact. energy: 5.372 local terms energy: -458.256240 where: bonds (distance) C4'-P energy: -76.734 bonds (distance) P-C4' energy: -82.732 flat angles C4'-P-C4' energy: -95.451 flat angles P-C4'-P energy: -60.000 tors. eta vs tors. theta energy: -143.339 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1517.602399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.602399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.571991 (E_RNA) where: Base-Base interactions energy: -1105.562 where: short stacking energy: -458.469 Base-Backbone interact. energy: -2.506 local terms energy: -410.504637 where: bonds (distance) C4'-P energy: -70.654 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -93.239 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -126.610 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1446.989729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.989729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.241815 (E_RNA) where: Base-Base interactions energy: -1043.533 where: short stacking energy: -435.230 Base-Backbone interact. energy: 0.133 local terms energy: -408.841582 where: bonds (distance) C4'-P energy: -76.794 bonds (distance) P-C4' energy: -70.707 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -131.024 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1357.317689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.317689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.342958 (E_RNA) where: Base-Base interactions energy: -960.261 where: short stacking energy: -380.555 Base-Backbone interact. energy: -2.079 local terms energy: -400.002720 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -88.228 flat angles P-C4'-P energy: -60.097 tors. eta vs tors. theta energy: -109.611 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1342.693186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.693186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.107066 (E_RNA) where: Base-Base interactions energy: -944.854 where: short stacking energy: -400.854 Base-Backbone interact. energy: 0.624 local terms energy: -405.876496 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -74.047 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -71.562 tors. eta vs tors. theta energy: -116.697 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1272.131707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.131707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.950879 (E_RNA) where: Base-Base interactions energy: -908.811 where: short stacking energy: -389.591 Base-Backbone interact. energy: -1.252 local terms energy: -369.887596 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -114.222 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1172.991204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.991204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.648286 (E_RNA) where: Base-Base interactions energy: -865.520 where: short stacking energy: -357.783 Base-Backbone interact. energy: -0.186 local terms energy: -327.942829 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -83.809 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -96.244 Dist. restrs. and SS energy: 20.657 (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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1139.029461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.029461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.333436 (E_RNA) where: Base-Base interactions energy: -820.060 where: short stacking energy: -320.411 Base-Backbone interact. energy: -2.432 local terms energy: -331.841707 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -80.458 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: 15.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1622.962140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.962140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.629949 (E_RNA) where: Base-Base interactions energy: -1147.141 where: short stacking energy: -474.457 Base-Backbone interact. energy: -2.198 local terms energy: -474.290963 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -85.223 flat angles C4'-P-C4' energy: -101.298 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -140.807 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1577.717945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.717945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.714179 (E_RNA) where: Base-Base interactions energy: -1115.626 where: short stacking energy: -469.811 Base-Backbone interact. energy: -1.418 local terms energy: -462.670027 where: bonds (distance) C4'-P energy: -77.552 bonds (distance) P-C4' energy: -90.480 flat angles C4'-P-C4' energy: -98.108 flat angles P-C4'-P energy: -67.304 tors. eta vs tors. theta energy: -129.227 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1579.268659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.268659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.330688 (E_RNA) where: Base-Base interactions energy: -1152.432 where: short stacking energy: -487.026 Base-Backbone interact. energy: 7.874 local terms energy: -435.772726 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -67.721 tors. eta vs tors. theta energy: -145.632 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1539.555940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.555940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.690656 (E_RNA) where: Base-Base interactions energy: -1088.900 where: short stacking energy: -456.124 Base-Backbone interact. energy: -2.566 local terms energy: -449.224482 where: bonds (distance) C4'-P energy: -83.089 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -92.136 flat angles P-C4'-P energy: -59.137 tors. eta vs tors. theta energy: -136.049 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1439.213292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.213292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.203177 (E_RNA) where: Base-Base interactions energy: -1022.566 where: short stacking energy: -415.401 Base-Backbone interact. energy: -0.675 local terms energy: -423.962088 where: bonds (distance) C4'-P energy: -73.066 bonds (distance) P-C4' energy: -81.851 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -122.155 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1378.648002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.648002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.501917 (E_RNA) where: Base-Base interactions energy: -972.717 where: short stacking energy: -395.668 Base-Backbone interact. energy: -0.684 local terms energy: -409.100327 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -73.897 flat angles C4'-P-C4' energy: -89.585 flat angles P-C4'-P energy: -63.163 tors. eta vs tors. theta energy: -111.934 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1289.375910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.375910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.623674 (E_RNA) where: Base-Base interactions energy: -930.163 where: short stacking energy: -379.053 Base-Backbone interact. energy: -3.689 local terms energy: -368.771565 where: bonds (distance) C4'-P energy: -71.367 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -88.000 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -105.434 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1254.113678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.113678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.690849 (E_RNA) where: Base-Base interactions energy: -927.151 where: short stacking energy: -388.264 Base-Backbone interact. energy: 0.430 local terms energy: -339.970486 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -101.255 Dist. restrs. and SS energy: 12.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1197.528321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.528321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.061541 (E_RNA) where: Base-Base interactions energy: -849.903 where: short stacking energy: -345.388 Base-Backbone interact. energy: 0.858 local terms energy: -359.017279 where: bonds (distance) C4'-P energy: -62.665 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -80.671 flat angles P-C4'-P energy: -65.965 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: 10.533 (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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1131.133079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.133079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.909423 (E_RNA) where: Base-Base interactions energy: -842.548 where: short stacking energy: -341.087 Base-Backbone interact. energy: 4.087 local terms energy: -315.448899 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: 22.776 (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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1649.163556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.163556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.654718 (E_RNA) where: Base-Base interactions energy: -1149.229 where: short stacking energy: -477.772 Base-Backbone interact. energy: -1.090 local terms energy: -500.335938 where: bonds (distance) C4'-P energy: -90.487 bonds (distance) P-C4' energy: -91.996 flat angles C4'-P-C4' energy: -94.914 flat angles P-C4'-P energy: -72.131 tors. eta vs tors. theta energy: -150.808 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1598.790989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.790989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.413075 (E_RNA) where: Base-Base interactions energy: -1141.934 where: short stacking energy: -471.261 Base-Backbone interact. energy: -2.445 local terms energy: -455.034289 where: bonds (distance) C4'-P energy: -71.368 bonds (distance) P-C4' energy: -70.136 flat angles C4'-P-C4' energy: -104.631 flat angles P-C4'-P energy: -67.726 tors. eta vs tors. theta energy: -141.173 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1559.768779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.768779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.620865 (E_RNA) where: Base-Base interactions energy: -1112.741 where: short stacking energy: -467.914 Base-Backbone interact. energy: -0.250 local terms energy: -448.629661 where: bonds (distance) C4'-P energy: -80.660 bonds (distance) P-C4' energy: -73.145 flat angles C4'-P-C4' energy: -100.626 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -138.283 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: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1531.719034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.719034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.580543 (E_RNA) where: Base-Base interactions energy: -1083.227 where: short stacking energy: -437.858 Base-Backbone interact. energy: -2.428 local terms energy: -446.925541 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -95.486 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -137.084 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1416.453790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.453790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.803702 (E_RNA) where: Base-Base interactions energy: -1020.794 where: short stacking energy: -410.984 Base-Backbone interact. energy: -3.195 local terms energy: -404.814992 where: bonds (distance) C4'-P energy: -69.323 bonds (distance) P-C4' energy: -80.858 flat angles C4'-P-C4' energy: -86.532 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -106.568 Dist. restrs. and SS energy: 12.350 (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: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1398.273165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.273165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.311253 (E_RNA) where: Base-Base interactions energy: -1000.260 where: short stacking energy: -413.042 Base-Backbone interact. energy: -0.250 local terms energy: -400.801266 where: bonds (distance) C4'-P energy: -72.810 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -90.534 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -127.491 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1347.211463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.211463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.280105 (E_RNA) where: Base-Base interactions energy: -961.185 where: short stacking energy: -411.820 Base-Backbone interact. energy: 0.209 local terms energy: -394.303831 where: bonds (distance) C4'-P energy: -75.691 bonds (distance) P-C4' energy: -78.782 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -120.150 Dist. restrs. and SS energy: 8.069 (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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1282.993670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.993670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.820666 (E_RNA) where: Base-Base interactions energy: -928.862 where: short stacking energy: -388.142 Base-Backbone interact. energy: -1.278 local terms energy: -364.681181 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -111.717 Dist. restrs. and SS energy: 11.827 (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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1185.760350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.760350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.206455 (E_RNA) where: Base-Base interactions energy: -842.041 where: short stacking energy: -337.895 Base-Backbone interact. energy: 1.355 local terms energy: -359.521133 where: bonds (distance) C4'-P energy: -66.172 bonds (distance) P-C4' energy: -74.386 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -89.844 Dist. restrs. and SS energy: 14.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1121.792645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.792645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.079390 (E_RNA) where: Base-Base interactions energy: -807.279 where: short stacking energy: -320.550 Base-Backbone interact. energy: -0.292 local terms energy: -332.508356 where: bonds (distance) C4'-P energy: -67.118 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -90.880 Dist. restrs. and SS energy: 18.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1613.893205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.893205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.373920 (E_RNA) where: Base-Base interactions energy: -1125.268 where: short stacking energy: -463.481 Base-Backbone interact. energy: 1.773 local terms energy: -491.878743 where: bonds (distance) C4'-P energy: -86.724 bonds (distance) P-C4' energy: -90.964 flat angles C4'-P-C4' energy: -98.801 flat angles P-C4'-P energy: -71.107 tors. eta vs tors. theta energy: -144.283 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1592.352873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.352873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.652469 (E_RNA) where: Base-Base interactions energy: -1120.815 where: short stacking energy: -446.551 Base-Backbone interact. energy: 1.665 local terms energy: -474.502710 where: bonds (distance) C4'-P energy: -82.881 bonds (distance) P-C4' energy: -80.673 flat angles C4'-P-C4' energy: -97.025 flat angles P-C4'-P energy: -73.887 tors. eta vs tors. theta energy: -140.037 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1544.961237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.961237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.041675 (E_RNA) where: Base-Base interactions energy: -1103.516 where: short stacking energy: -458.030 Base-Backbone interact. energy: 0.600 local terms energy: -443.125214 where: bonds (distance) C4'-P energy: -76.566 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -88.061 flat angles P-C4'-P energy: -65.750 tors. eta vs tors. theta energy: -133.864 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: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1508.213805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.213805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.672014 (E_RNA) where: Base-Base interactions energy: -1085.108 where: short stacking energy: -440.611 Base-Backbone interact. energy: -1.616 local terms energy: -422.947805 where: bonds (distance) C4'-P energy: -76.668 bonds (distance) P-C4' energy: -81.286 flat angles C4'-P-C4' energy: -85.180 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -126.761 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1404.906728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.906728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.917472 (E_RNA) where: Base-Base interactions energy: -984.189 where: short stacking energy: -428.231 Base-Backbone interact. energy: -2.239 local terms energy: -429.488803 where: bonds (distance) C4'-P energy: -80.188 bonds (distance) P-C4' energy: -78.639 flat angles C4'-P-C4' energy: -97.449 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -114.239 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1394.247055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.247055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.192438 (E_RNA) where: Base-Base interactions energy: -1005.462 where: short stacking energy: -418.268 Base-Backbone interact. energy: 10.002 local terms energy: -403.732388 where: bonds (distance) C4'-P energy: -75.917 bonds (distance) P-C4' energy: -70.413 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -59.250 tors. eta vs tors. theta energy: -126.133 Dist. restrs. and SS energy: 4.945 (S_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: 334 Temperature: 1.200000 Total energy: -1292.341409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.341409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.754723 (E_RNA) where: Base-Base interactions energy: -912.770 where: short stacking energy: -365.555 Base-Backbone interact. energy: 2.204 local terms energy: -390.189222 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -79.915 flat angles C4'-P-C4' energy: -88.643 flat angles P-C4'-P energy: -65.458 tors. eta vs tors. theta energy: -100.772 Dist. restrs. and SS energy: 8.413 (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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1305.731532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.731532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.859286 (E_RNA) where: Base-Base interactions energy: -928.892 where: short stacking energy: -385.785 Base-Backbone interact. energy: -0.548 local terms energy: -386.419101 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -83.673 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -114.813 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1188.235653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.235653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.698264 (E_RNA) where: Base-Base interactions energy: -853.275 where: short stacking energy: -336.992 Base-Backbone interact. energy: 1.012 local terms energy: -346.435739 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -56.466 tors. eta vs tors. theta energy: -95.129 Dist. restrs. and SS energy: 10.463 (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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1138.545071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.545071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.936754 (E_RNA) where: Base-Base interactions energy: -833.527 where: short stacking energy: -317.296 Base-Backbone interact. energy: 0.601 local terms energy: -319.010977 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -65.012 flat angles C4'-P-C4' energy: -79.768 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -72.611 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1621.346724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.346724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.170714 (E_RNA) where: Base-Base interactions energy: -1145.718 where: short stacking energy: -489.992 Base-Backbone interact. energy: 1.218 local terms energy: -477.670996 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -84.258 flat angles C4'-P-C4' energy: -100.351 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -145.268 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1575.332056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.332056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.302033 (E_RNA) where: Base-Base interactions energy: -1117.509 where: short stacking energy: -455.568 Base-Backbone interact. energy: -1.576 local terms energy: -458.216767 where: bonds (distance) C4'-P energy: -78.164 bonds (distance) P-C4' energy: -85.527 flat angles C4'-P-C4' energy: -95.444 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -133.520 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1567.046112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.046112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.117606 (E_RNA) where: Base-Base interactions energy: -1119.987 where: short stacking energy: -468.137 Base-Backbone interact. energy: 0.149 local terms energy: -448.279973 where: bonds (distance) C4'-P energy: -70.441 bonds (distance) P-C4' energy: -84.666 flat angles C4'-P-C4' energy: -86.174 flat angles P-C4'-P energy: -67.223 tors. eta vs tors. theta energy: -139.776 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1532.912285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.912285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.542536 (E_RNA) where: Base-Base interactions energy: -1089.483 where: short stacking energy: -442.540 Base-Backbone interact. energy: -1.533 local terms energy: -442.527044 where: bonds (distance) C4'-P energy: -77.607 bonds (distance) P-C4' energy: -73.126 flat angles C4'-P-C4' energy: -94.527 flat angles P-C4'-P energy: -60.091 tors. eta vs tors. theta energy: -137.176 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1382.456653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.456653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.428073 (E_RNA) where: Base-Base interactions energy: -992.324 where: short stacking energy: -389.831 Base-Backbone interact. energy: -0.568 local terms energy: -398.536245 where: bonds (distance) C4'-P energy: -80.343 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -64.691 tors. eta vs tors. theta energy: -101.015 Dist. restrs. and SS energy: 8.971 (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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1374.000043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.000043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.134487 (E_RNA) where: Base-Base interactions energy: -980.039 where: short stacking energy: -413.669 Base-Backbone interact. energy: -2.481 local terms energy: -397.614121 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -88.631 flat angles P-C4'-P energy: -61.989 tors. eta vs tors. theta energy: -118.134 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: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1282.901207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.901207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.002974 (E_RNA) where: Base-Base interactions energy: -902.142 where: short stacking energy: -363.345 Base-Backbone interact. energy: -0.436 local terms energy: -385.425056 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -79.077 flat angles C4'-P-C4' energy: -91.118 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -107.271 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: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1293.910609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.910609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.046065 (E_RNA) where: Base-Base interactions energy: -954.886 where: short stacking energy: -370.417 Base-Backbone interact. energy: 3.737 local terms energy: -349.896651 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -52.166 tors. eta vs tors. theta energy: -95.627 Dist. restrs. and SS energy: 7.135 (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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1204.697065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.697065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.977616 (E_RNA) where: Base-Base interactions energy: -845.264 where: short stacking energy: -334.843 Base-Backbone interact. energy: -1.080 local terms energy: -368.633937 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -83.846 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -94.530 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1126.927894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.927894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.945621 (E_RNA) where: Base-Base interactions energy: -811.574 where: short stacking energy: -323.386 Base-Backbone interact. energy: -2.250 local terms energy: -329.121993 where: bonds (distance) C4'-P energy: -71.892 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -82.041 Dist. restrs. and SS energy: 16.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1626.211666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.211666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.741021 (E_RNA) where: Base-Base interactions energy: -1161.806 where: short stacking energy: -483.115 Base-Backbone interact. energy: -0.958 local terms energy: -463.977582 where: bonds (distance) C4'-P energy: -81.666 bonds (distance) P-C4' energy: -89.066 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -68.203 tors. eta vs tors. theta energy: -136.671 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1590.307998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.307998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.745334 (E_RNA) where: Base-Base interactions energy: -1132.560 where: short stacking energy: -475.873 Base-Backbone interact. energy: -2.206 local terms energy: -457.979219 where: bonds (distance) C4'-P energy: -82.169 bonds (distance) P-C4' energy: -86.953 flat angles C4'-P-C4' energy: -104.714 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -135.727 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1576.335817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.335817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.134238 (E_RNA) where: Base-Base interactions energy: -1125.518 where: short stacking energy: -461.589 Base-Backbone interact. energy: 5.666 local terms energy: -457.282378 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -99.739 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -141.647 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1499.691228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.691228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.140513 (E_RNA) where: Base-Base interactions energy: -1072.389 where: short stacking energy: -435.580 Base-Backbone interact. energy: -1.500 local terms energy: -427.251010 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -79.317 flat angles C4'-P-C4' energy: -88.258 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1430.849238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.849238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.160600 (E_RNA) where: Base-Base interactions energy: -1018.367 where: short stacking energy: -403.956 Base-Backbone interact. energy: -0.171 local terms energy: -416.622591 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -79.492 flat angles C4'-P-C4' energy: -88.386 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -116.437 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1314.291834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.291834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.563417 (E_RNA) where: Base-Base interactions energy: -960.799 where: short stacking energy: -396.129 Base-Backbone interact. energy: -1.244 local terms energy: -362.520284 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -85.055 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -98.554 Dist. restrs. and SS energy: 10.272 (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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1304.070676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.070676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.883985 (E_RNA) where: Base-Base interactions energy: -921.350 where: short stacking energy: -387.751 Base-Backbone interact. energy: -2.431 local terms energy: -387.102701 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -86.221 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -112.762 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1287.760450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.760450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.618861 (E_RNA) where: Base-Base interactions energy: -917.053 where: short stacking energy: -371.000 Base-Backbone interact. energy: 1.021 local terms energy: -378.586642 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -83.539 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -107.623 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1195.661675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.661675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.144857 (E_RNA) where: Base-Base interactions energy: -875.981 where: short stacking energy: -353.235 Base-Backbone interact. energy: -2.041 local terms energy: -337.122866 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 19.483 (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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1131.175211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.175211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.934860 (E_RNA) where: Base-Base interactions energy: -837.522 where: short stacking energy: -341.737 Base-Backbone interact. energy: 12.198 local terms energy: -325.610869 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: 19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1625.559487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.215308 (E_RNA) where: Base-Base interactions energy: -1160.476 where: short stacking energy: -467.456 Base-Backbone interact. energy: -3.495 local terms energy: -462.244025 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -84.063 flat angles C4'-P-C4' energy: -91.089 flat angles P-C4'-P energy: -65.091 tors. eta vs tors. theta energy: -146.623 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1603.575727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.575727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.024161 (E_RNA) where: Base-Base interactions energy: -1136.000 where: short stacking energy: -488.026 Base-Backbone interact. energy: -0.709 local terms energy: -468.315229 where: bonds (distance) C4'-P energy: -84.305 bonds (distance) P-C4' energy: -75.029 flat angles C4'-P-C4' energy: -100.638 flat angles P-C4'-P energy: -63.257 tors. eta vs tors. theta energy: -145.086 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: 337 Temperature: 1.000000 Total energy: -1537.041269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.041269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.161440 (E_RNA) where: Base-Base interactions energy: -1102.262 where: short stacking energy: -461.277 Base-Backbone interact. energy: 3.334 local terms energy: -439.233981 where: bonds (distance) C4'-P energy: -76.749 bonds (distance) P-C4' energy: -79.592 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -62.419 tors. eta vs tors. theta energy: -132.058 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1539.978382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.978382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.029367 (E_RNA) where: Base-Base interactions energy: -1091.757 where: short stacking energy: -445.906 Base-Backbone interact. energy: -3.328 local terms energy: -445.944834 where: bonds (distance) C4'-P energy: -78.960 bonds (distance) P-C4' energy: -75.066 flat angles C4'-P-C4' energy: -95.606 flat angles P-C4'-P energy: -66.897 tors. eta vs tors. theta energy: -129.417 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1424.381247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.381247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.715654 (E_RNA) where: Base-Base interactions energy: -1008.180 where: short stacking energy: -402.989 Base-Backbone interact. energy: -2.865 local terms energy: -418.670345 where: bonds (distance) C4'-P energy: -77.906 bonds (distance) P-C4' energy: -83.246 flat angles C4'-P-C4' energy: -84.610 flat angles P-C4'-P energy: -57.196 tors. eta vs tors. theta energy: -115.713 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: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1392.652463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.652463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.238912 (E_RNA) where: Base-Base interactions energy: -998.622 where: short stacking energy: -399.119 Base-Backbone interact. energy: -2.967 local terms energy: -398.650528 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -113.537 Dist. restrs. and SS energy: 7.586 (S_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: 337 Temperature: 1.200000 Total energy: -1259.142946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.142946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.511401 (E_RNA) where: Base-Base interactions energy: -927.751 where: short stacking energy: -385.540 Base-Backbone interact. energy: 2.136 local terms energy: -348.896401 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -61.578 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 15.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1273.854240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.854240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.862146 (E_RNA) where: Base-Base interactions energy: -898.808 where: short stacking energy: -367.158 Base-Backbone interact. energy: 3.468 local terms energy: -384.522801 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -91.968 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -100.563 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1184.339862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.339862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.935241 (E_RNA) where: Base-Base interactions energy: -832.554 where: short stacking energy: -336.165 Base-Backbone interact. energy: 1.573 local terms energy: -363.954407 where: bonds (distance) C4'-P energy: -69.041 bonds (distance) P-C4' energy: -75.258 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: 10.595 (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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1157.160936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.160936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.614229 (E_RNA) where: Base-Base interactions energy: -850.942 where: short stacking energy: -330.870 Base-Backbone interact. energy: 4.220 local terms energy: -320.892225 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -71.741 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -85.968 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1618.859823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.859823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.443662 (E_RNA) where: Base-Base interactions energy: -1148.824 where: short stacking energy: -470.951 Base-Backbone interact. energy: 1.144 local terms energy: -471.763859 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -88.096 flat angles C4'-P-C4' energy: -92.361 flat angles P-C4'-P energy: -71.627 tors. eta vs tors. theta energy: -140.874 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1585.510281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.510281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.146412 (E_RNA) where: Base-Base interactions energy: -1126.292 where: short stacking energy: -477.339 Base-Backbone interact. energy: 4.826 local terms energy: -464.679568 where: bonds (distance) C4'-P energy: -77.982 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -94.304 flat angles P-C4'-P energy: -65.617 tors. eta vs tors. theta energy: -150.071 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1574.420182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.420182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.035995 (E_RNA) where: Base-Base interactions energy: -1137.754 where: short stacking energy: -461.711 Base-Backbone interact. energy: 4.257 local terms energy: -441.538319 where: bonds (distance) C4'-P energy: -83.378 bonds (distance) P-C4' energy: -81.342 flat angles C4'-P-C4' energy: -97.547 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -131.318 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1506.094472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.094472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.135873 (E_RNA) where: Base-Base interactions energy: -1101.679 where: short stacking energy: -440.991 Base-Backbone interact. energy: -1.976 local terms energy: -403.481014 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -92.394 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -125.450 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1406.083074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.083074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.159877 (E_RNA) where: Base-Base interactions energy: -1008.064 where: short stacking energy: -407.559 Base-Backbone interact. energy: -1.385 local terms energy: -402.710630 where: bonds (distance) C4'-P energy: -73.211 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -92.641 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -125.472 Dist. restrs. and SS energy: 6.077 (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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1352.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.015782 (E_RNA) where: Base-Base interactions energy: -970.619 where: short stacking energy: -403.287 Base-Backbone interact. energy: 3.003 local terms energy: -393.399996 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -71.647 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -60.722 tors. eta vs tors. theta energy: -107.390 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1303.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.451267 (E_RNA) where: Base-Base interactions energy: -940.374 where: short stacking energy: -369.734 Base-Backbone interact. energy: -1.797 local terms energy: -370.280005 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -84.172 flat angles P-C4'-P energy: -55.788 tors. eta vs tors. theta energy: -106.165 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1239.694717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.694717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.517096 (E_RNA) where: Base-Base interactions energy: -896.677 where: short stacking energy: -371.756 Base-Backbone interact. energy: 0.038 local terms energy: -352.877640 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -75.821 flat angles C4'-P-C4' energy: -79.227 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -93.748 Dist. restrs. and SS energy: 9.822 (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: 338 Temperature: 1.300000 Total energy: -1165.751871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.751871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.157921 (E_RNA) where: Base-Base interactions energy: -833.552 where: short stacking energy: -338.137 Base-Backbone interact. energy: 0.238 local terms energy: -346.844298 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -93.720 Dist. restrs. and SS energy: 14.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1168.305809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.305809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.315371 (E_RNA) where: Base-Base interactions energy: -850.418 where: short stacking energy: -328.641 Base-Backbone interact. energy: 1.877 local terms energy: -339.774411 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -79.821 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: 20.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1632.715384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.715384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.353229 (E_RNA) where: Base-Base interactions energy: -1158.617 where: short stacking energy: -494.861 Base-Backbone interact. energy: 0.209 local terms energy: -474.944527 where: bonds (distance) C4'-P energy: -81.096 bonds (distance) P-C4' energy: -83.943 flat angles C4'-P-C4' energy: -98.074 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -144.557 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1597.257014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.257014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.297525 (E_RNA) where: Base-Base interactions energy: -1125.229 where: short stacking energy: -473.224 Base-Backbone interact. energy: 2.720 local terms energy: -475.788556 where: bonds (distance) C4'-P energy: -85.232 bonds (distance) P-C4' energy: -79.619 flat angles C4'-P-C4' energy: -101.668 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -140.266 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1581.060616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.060616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.180527 (E_RNA) where: Base-Base interactions energy: -1128.168 where: short stacking energy: -468.908 Base-Backbone interact. energy: 3.588 local terms energy: -457.600292 where: bonds (distance) C4'-P energy: -67.550 bonds (distance) P-C4' energy: -88.573 flat angles C4'-P-C4' energy: -95.950 flat angles P-C4'-P energy: -69.912 tors. eta vs tors. theta energy: -135.615 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1512.051005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.051005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.142429 (E_RNA) where: Base-Base interactions energy: -1117.658 where: short stacking energy: -428.661 Base-Backbone interact. energy: 0.832 local terms energy: -396.316303 where: bonds (distance) C4'-P energy: -72.269 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -73.511 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -123.678 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1399.021127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.021127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.194060 (E_RNA) where: Base-Base interactions energy: -974.059 where: short stacking energy: -406.178 Base-Backbone interact. energy: -2.315 local terms energy: -426.820068 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -92.878 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -119.194 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1353.881769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.881769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.876294 (E_RNA) where: Base-Base interactions energy: -960.078 where: short stacking energy: -404.195 Base-Backbone interact. energy: -0.776 local terms energy: -400.022587 where: bonds (distance) C4'-P energy: -73.747 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -80.314 flat angles P-C4'-P energy: -60.511 tors. eta vs tors. theta energy: -114.832 Dist. restrs. and SS energy: 6.995 (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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1304.023448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.023448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.843204 (E_RNA) where: Base-Base interactions energy: -909.978 where: short stacking energy: -389.460 Base-Backbone interact. energy: -1.850 local terms energy: -401.014649 where: bonds (distance) C4'-P energy: -71.637 bonds (distance) P-C4' energy: -70.897 flat angles C4'-P-C4' energy: -95.817 flat angles P-C4'-P energy: -50.704 tors. eta vs tors. theta energy: -111.960 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1225.059610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.059610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.228006 (E_RNA) where: Base-Base interactions energy: -882.640 where: short stacking energy: -355.194 Base-Backbone interact. energy: 3.043 local terms energy: -353.630728 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -88.071 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -82.316 Dist. restrs. and SS energy: 8.168 (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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1207.837484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.837484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.831133 (E_RNA) where: Base-Base interactions energy: -855.512 where: short stacking energy: -351.771 Base-Backbone interact. energy: -3.831 local terms energy: -362.488179 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -95.794 Dist. restrs. and SS energy: 13.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1157.749881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.749881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.973023 (E_RNA) where: Base-Base interactions energy: -852.713 where: short stacking energy: -341.523 Base-Backbone interact. energy: -1.756 local terms energy: -319.503595 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -83.207 Dist. restrs. and SS energy: 16.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1636.483857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.483857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.069107 (E_RNA) where: Base-Base interactions energy: -1157.475 where: short stacking energy: -487.408 Base-Backbone interact. energy: -0.944 local terms energy: -478.650311 where: bonds (distance) C4'-P energy: -81.711 bonds (distance) P-C4' energy: -88.564 flat angles C4'-P-C4' energy: -98.726 flat angles P-C4'-P energy: -69.169 tors. eta vs tors. theta energy: -140.481 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1603.218958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.218958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.342897 (E_RNA) where: Base-Base interactions energy: -1126.675 where: short stacking energy: -473.694 Base-Backbone interact. energy: 3.532 local terms energy: -481.199575 where: bonds (distance) C4'-P energy: -79.449 bonds (distance) P-C4' energy: -84.930 flat angles C4'-P-C4' energy: -96.438 flat angles P-C4'-P energy: -74.738 tors. eta vs tors. theta energy: -145.646 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1574.843436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.843436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.841735 (E_RNA) where: Base-Base interactions energy: -1123.486 where: short stacking energy: -465.019 Base-Backbone interact. energy: 5.279 local terms energy: -457.635242 where: bonds (distance) C4'-P energy: -80.884 bonds (distance) P-C4' energy: -83.985 flat angles C4'-P-C4' energy: -90.358 flat angles P-C4'-P energy: -66.034 tors. eta vs tors. theta energy: -136.375 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1526.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.122393 (E_RNA) where: Base-Base interactions energy: -1092.613 where: short stacking energy: -446.564 Base-Backbone interact. energy: 0.241 local terms energy: -435.751100 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -77.090 flat angles C4'-P-C4' energy: -88.296 flat angles P-C4'-P energy: -63.808 tors. eta vs tors. theta energy: -130.383 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1419.791487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.791487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.510575 (E_RNA) where: Base-Base interactions energy: -990.705 where: short stacking energy: -394.079 Base-Backbone interact. energy: -2.537 local terms energy: -431.269216 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -81.359 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -64.603 tors. eta vs tors. theta energy: -122.773 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1341.760625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.760625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.262311 (E_RNA) where: Base-Base interactions energy: -944.291 where: short stacking energy: -374.981 Base-Backbone interact. energy: -2.754 local terms energy: -401.217446 where: bonds (distance) C4'-P energy: -80.074 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -88.199 flat angles P-C4'-P energy: -58.434 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1274.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.980010 (E_RNA) where: Base-Base interactions energy: -920.174 where: short stacking energy: -380.031 Base-Backbone interact. energy: 4.220 local terms energy: -370.025556 where: bonds (distance) C4'-P energy: -70.569 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -99.188 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1215.625502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.625502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.426680 (E_RNA) where: Base-Base interactions energy: -893.185 where: short stacking energy: -354.758 Base-Backbone interact. energy: 2.517 local terms energy: -331.759238 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -79.271 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -86.552 Dist. restrs. and SS energy: 6.801 (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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1180.884287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.884287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.957197 (E_RNA) where: Base-Base interactions energy: -839.089 where: short stacking energy: -348.721 Base-Backbone interact. energy: -0.681 local terms energy: -352.187174 where: bonds (distance) C4'-P energy: -61.164 bonds (distance) P-C4' energy: -71.691 flat angles C4'-P-C4' energy: -72.664 flat angles P-C4'-P energy: -53.156 tors. eta vs tors. theta energy: -93.512 Dist. restrs. and SS energy: 11.073 (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: 340 Temperature: 1.350000 Total energy: -1168.775724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.775724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.383739 (E_RNA) where: Base-Base interactions energy: -839.974 where: short stacking energy: -343.359 Base-Backbone interact. energy: -0.847 local terms energy: -339.562949 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -74.958 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -85.947 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1644.673035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.673035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.543999 (E_RNA) where: Base-Base interactions energy: -1136.952 where: short stacking energy: -476.405 Base-Backbone interact. energy: -1.184 local terms energy: -507.407425 where: bonds (distance) C4'-P energy: -97.135 bonds (distance) P-C4' energy: -86.074 flat angles C4'-P-C4' energy: -103.609 flat angles P-C4'-P energy: -74.815 tors. eta vs tors. theta energy: -145.774 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1580.088378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.088378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.937329 (E_RNA) where: Base-Base interactions energy: -1101.165 where: short stacking energy: -456.676 Base-Backbone interact. energy: 7.923 local terms energy: -488.695417 where: bonds (distance) C4'-P energy: -81.280 bonds (distance) P-C4' energy: -100.151 flat angles C4'-P-C4' energy: -99.996 flat angles P-C4'-P energy: -67.127 tors. eta vs tors. theta energy: -140.141 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1570.572995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.572995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.728006 (E_RNA) where: Base-Base interactions energy: -1121.413 where: short stacking energy: -460.053 Base-Backbone interact. energy: 5.175 local terms energy: -455.490549 where: bonds (distance) C4'-P energy: -72.871 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -96.080 flat angles P-C4'-P energy: -72.616 tors. eta vs tors. theta energy: -136.701 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1523.907288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.907288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.088463 (E_RNA) where: Base-Base interactions energy: -1080.865 where: short stacking energy: -437.155 Base-Backbone interact. energy: -0.401 local terms energy: -443.822809 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -81.174 flat angles C4'-P-C4' energy: -86.544 flat angles P-C4'-P energy: -65.826 tors. eta vs tors. theta energy: -138.904 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1438.428783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.428783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.346600 (E_RNA) where: Base-Base interactions energy: -1021.930 where: short stacking energy: -406.906 Base-Backbone interact. energy: -1.773 local terms energy: -421.643788 where: bonds (distance) C4'-P energy: -83.942 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -87.529 flat angles P-C4'-P energy: -62.607 tors. eta vs tors. theta energy: -118.880 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1345.139865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.139865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.399564 (E_RNA) where: Base-Base interactions energy: -965.604 where: short stacking energy: -377.026 Base-Backbone interact. energy: -1.986 local terms energy: -383.809111 where: bonds (distance) C4'-P energy: -80.056 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -83.173 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -99.452 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1260.002661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.002661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.874115 (E_RNA) where: Base-Base interactions energy: -917.320 where: short stacking energy: -343.665 Base-Backbone interact. energy: 6.071 local terms energy: -356.625189 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -77.901 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -94.578 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: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1205.305971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.305971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.357467 (E_RNA) where: Base-Base interactions energy: -880.915 where: short stacking energy: -372.517 Base-Backbone interact. energy: 7.731 local terms energy: -346.173934 where: bonds (distance) C4'-P energy: -76.389 bonds (distance) P-C4' energy: -73.346 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -82.584 Dist. restrs. and SS energy: 14.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1198.299683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.299683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.652280 (E_RNA) where: Base-Base interactions energy: -859.886 where: short stacking energy: -344.562 Base-Backbone interact. energy: 5.195 local terms energy: -351.961508 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -54.507 tors. eta vs tors. theta energy: -93.669 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1151.935306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.935306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.693050 (E_RNA) where: Base-Base interactions energy: -787.155 where: short stacking energy: -315.187 Base-Backbone interact. energy: -2.051 local terms energy: -379.487329 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -86.385 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -93.985 Dist. restrs. and SS energy: 16.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1647.219767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.219767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.486614 (E_RNA) where: Base-Base interactions energy: -1163.169 where: short stacking energy: -493.103 Base-Backbone interact. energy: 3.729 local terms energy: -489.046395 where: bonds (distance) C4'-P energy: -80.739 bonds (distance) P-C4' energy: -88.689 flat angles C4'-P-C4' energy: -98.343 flat angles P-C4'-P energy: -75.049 tors. eta vs tors. theta energy: -146.227 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1601.005830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.005830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.812620 (E_RNA) where: Base-Base interactions energy: -1135.841 where: short stacking energy: -478.418 Base-Backbone interact. energy: 2.437 local terms energy: -468.409252 where: bonds (distance) C4'-P energy: -76.887 bonds (distance) P-C4' energy: -80.837 flat angles C4'-P-C4' energy: -98.701 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -145.992 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1555.180432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.180432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.018220 (E_RNA) where: Base-Base interactions energy: -1092.979 where: short stacking energy: -447.033 Base-Backbone interact. energy: 0.127 local terms energy: -463.165837 where: bonds (distance) C4'-P energy: -79.846 bonds (distance) P-C4' energy: -92.202 flat angles C4'-P-C4' energy: -94.029 flat angles P-C4'-P energy: -62.316 tors. eta vs tors. theta energy: -134.773 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1542.958087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.958087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.930924 (E_RNA) where: Base-Base interactions energy: -1110.656 where: short stacking energy: -440.631 Base-Backbone interact. energy: 3.832 local terms energy: -437.107057 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -64.851 tors. eta vs tors. theta energy: -129.150 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1434.572722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.572722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.495851 (E_RNA) where: Base-Base interactions energy: -1037.271 where: short stacking energy: -396.922 Base-Backbone interact. energy: 1.441 local terms energy: -402.665277 where: bonds (distance) C4'-P energy: -68.698 bonds (distance) P-C4' energy: -75.218 flat angles C4'-P-C4' energy: -90.727 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -116.645 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1332.246456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.246456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.946020 (E_RNA) where: Base-Base interactions energy: -953.173 where: short stacking energy: -393.178 Base-Backbone interact. energy: -1.305 local terms energy: -384.468053 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -74.449 flat angles C4'-P-C4' energy: -81.458 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -105.307 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1286.439005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.439005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.263721 (E_RNA) where: Base-Base interactions energy: -920.726 where: short stacking energy: -377.795 Base-Backbone interact. energy: -2.560 local terms energy: -374.978353 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -81.834 flat angles C4'-P-C4' energy: -83.340 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -103.894 Dist. restrs. and SS energy: 11.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1223.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.701890 (E_RNA) where: Base-Base interactions energy: -873.289 where: short stacking energy: -344.946 Base-Backbone interact. energy: 5.873 local terms energy: -365.286560 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -73.106 flat angles P-C4'-P energy: -55.973 tors. eta vs tors. theta energy: -93.457 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1169.993355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.993355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.486166 (E_RNA) where: Base-Base interactions energy: -853.027 where: short stacking energy: -335.535 Base-Backbone interact. energy: -2.322 local terms energy: -323.137562 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -92.484 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1201.304319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.304319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.675948 (E_RNA) where: Base-Base interactions energy: -884.880 where: short stacking energy: -345.773 Base-Backbone interact. energy: 10.558 local terms energy: -333.354249 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -72.612 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -88.246 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1645.688846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.688846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.629586 (E_RNA) where: Base-Base interactions energy: -1142.679 where: short stacking energy: -480.772 Base-Backbone interact. energy: -0.263 local terms energy: -503.687314 where: bonds (distance) C4'-P energy: -95.068 bonds (distance) P-C4' energy: -87.911 flat angles C4'-P-C4' energy: -107.720 flat angles P-C4'-P energy: -65.171 tors. eta vs tors. theta energy: -147.817 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1610.576941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.576941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.151322 (E_RNA) where: Base-Base interactions energy: -1130.126 where: short stacking energy: -482.506 Base-Backbone interact. energy: 4.544 local terms energy: -485.569155 where: bonds (distance) C4'-P energy: -73.981 bonds (distance) P-C4' energy: -83.906 flat angles C4'-P-C4' energy: -101.837 flat angles P-C4'-P energy: -70.959 tors. eta vs tors. theta energy: -154.886 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1558.094853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.094853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.356709 (E_RNA) where: Base-Base interactions energy: -1104.973 where: short stacking energy: -460.540 Base-Backbone interact. energy: -1.557 local terms energy: -453.826677 where: bonds (distance) C4'-P energy: -75.139 bonds (distance) P-C4' energy: -79.713 flat angles C4'-P-C4' energy: -95.679 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -135.042 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1537.145626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.145626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.454128 (E_RNA) where: Base-Base interactions energy: -1096.489 where: short stacking energy: -447.433 Base-Backbone interact. energy: 8.965 local terms energy: -450.929817 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -80.166 flat angles C4'-P-C4' energy: -93.081 flat angles P-C4'-P energy: -69.271 tors. eta vs tors. theta energy: -134.452 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1425.764017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.764017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.622176 (E_RNA) where: Base-Base interactions energy: -1014.041 where: short stacking energy: -392.495 Base-Backbone interact. energy: -2.502 local terms energy: -414.078523 where: bonds (distance) C4'-P energy: -77.057 bonds (distance) P-C4' energy: -74.552 flat angles C4'-P-C4' energy: -89.442 flat angles P-C4'-P energy: -58.778 tors. eta vs tors. theta energy: -114.250 Dist. restrs. and SS energy: 4.858 (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: 343 Temperature: 1.150000 Total energy: -1382.861316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.861316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.419037 (E_RNA) where: Base-Base interactions energy: -972.246 where: short stacking energy: -405.845 Base-Backbone interact. energy: 2.745 local terms energy: -424.918304 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -72.142 flat angles C4'-P-C4' energy: -90.444 flat angles P-C4'-P energy: -65.919 tors. eta vs tors. theta energy: -119.515 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1285.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.469546 (E_RNA) where: Base-Base interactions energy: -953.621 where: short stacking energy: -375.267 Base-Backbone interact. energy: -4.086 local terms energy: -336.762178 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -67.131 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -104.153 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1214.528952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.528952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.961240 (E_RNA) where: Base-Base interactions energy: -858.904 where: short stacking energy: -331.403 Base-Backbone interact. energy: 2.147 local terms energy: -370.203941 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -83.713 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -81.102 Dist. restrs. and SS energy: 12.432 (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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1153.855634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.855634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.639566 (E_RNA) where: Base-Base interactions energy: -836.075 where: short stacking energy: -324.017 Base-Backbone interact. energy: 0.756 local terms energy: -329.320566 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -78.244 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -90.908 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1173.908217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.908217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.693194 (E_RNA) where: Base-Base interactions energy: -842.506 where: short stacking energy: -359.557 Base-Backbone interact. energy: 3.667 local terms energy: -351.854428 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -75.235 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -107.389 Dist. restrs. and SS energy: 16.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1635.471922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.471922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.097612 (E_RNA) where: Base-Base interactions energy: -1162.939 where: short stacking energy: -482.364 Base-Backbone interact. energy: 4.079 local terms energy: -477.237611 where: bonds (distance) C4'-P energy: -80.872 bonds (distance) P-C4' energy: -83.730 flat angles C4'-P-C4' energy: -99.991 flat angles P-C4'-P energy: -74.237 tors. eta vs tors. theta energy: -138.408 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1609.908961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.908961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.348620 (E_RNA) where: Base-Base interactions energy: -1152.825 where: short stacking energy: -487.435 Base-Backbone interact. energy: 3.542 local terms energy: -462.066414 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -94.876 flat angles P-C4'-P energy: -65.738 tors. eta vs tors. theta energy: -145.850 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1560.713630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.713630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.238877 (E_RNA) where: Base-Base interactions energy: -1106.831 where: short stacking energy: -466.063 Base-Backbone interact. energy: -1.389 local terms energy: -454.018652 where: bonds (distance) C4'-P energy: -87.399 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -89.495 flat angles P-C4'-P energy: -61.672 tors. eta vs tors. theta energy: -145.847 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1526.762566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.762566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.006026 (E_RNA) where: Base-Base interactions energy: -1093.401 where: short stacking energy: -447.315 Base-Backbone interact. energy: 0.060 local terms energy: -434.664873 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -81.263 flat angles C4'-P-C4' energy: -98.421 flat angles P-C4'-P energy: -64.188 tors. eta vs tors. theta energy: -128.347 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1418.592084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.592084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.534670 (E_RNA) where: Base-Base interactions energy: -1027.861 where: short stacking energy: -413.792 Base-Backbone interact. energy: 4.057 local terms energy: -399.730730 where: bonds (distance) C4'-P energy: -72.586 bonds (distance) P-C4' energy: -64.489 flat angles C4'-P-C4' energy: -83.295 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -122.530 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1370.917823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.917823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.860129 (E_RNA) where: Base-Base interactions energy: -978.076 where: short stacking energy: -390.812 Base-Backbone interact. energy: -1.838 local terms energy: -402.946112 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -83.886 flat angles C4'-P-C4' energy: -81.653 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -101.597 Dist. restrs. and SS energy: 11.942 (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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1300.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.502420 (E_RNA) where: Base-Base interactions energy: -945.886 where: short stacking energy: -382.340 Base-Backbone interact. energy: -2.842 local terms energy: -361.774429 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -74.704 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -102.090 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1206.631800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.631800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.899462 (E_RNA) where: Base-Base interactions energy: -878.447 where: short stacking energy: -364.275 Base-Backbone interact. energy: 0.228 local terms energy: -339.679928 where: bonds (distance) C4'-P energy: -65.889 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -77.019 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -94.769 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1183.740839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.740839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.762575 (E_RNA) where: Base-Base interactions energy: -828.933 where: short stacking energy: -326.828 Base-Backbone interact. energy: -0.940 local terms energy: -366.889168 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -77.517 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -92.424 Dist. restrs. and SS energy: 13.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1189.462300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.462300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.699385 (E_RNA) where: Base-Base interactions energy: -862.513 where: short stacking energy: -354.368 Base-Backbone interact. energy: 0.393 local terms energy: -339.578817 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -83.082 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -91.061 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1626.764628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.764628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.515103 (E_RNA) where: Base-Base interactions energy: -1147.290 where: short stacking energy: -486.800 Base-Backbone interact. energy: 5.587 local terms energy: -485.811598 where: bonds (distance) C4'-P energy: -89.948 bonds (distance) P-C4' energy: -87.500 flat angles C4'-P-C4' energy: -96.938 flat angles P-C4'-P energy: -69.387 tors. eta vs tors. theta energy: -142.040 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1573.224649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.224649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.610751 (E_RNA) where: Base-Base interactions energy: -1113.881 where: short stacking energy: -463.154 Base-Backbone interact. energy: 4.554 local terms energy: -465.283690 where: bonds (distance) C4'-P energy: -90.647 bonds (distance) P-C4' energy: -77.154 flat angles C4'-P-C4' energy: -93.601 flat angles P-C4'-P energy: -64.934 tors. eta vs tors. theta energy: -138.947 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1561.635941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.635941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.221271 (E_RNA) where: Base-Base interactions energy: -1118.264 where: short stacking energy: -464.497 Base-Backbone interact. energy: 4.285 local terms energy: -449.241722 where: bonds (distance) C4'-P energy: -70.645 bonds (distance) P-C4' energy: -85.644 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -139.671 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1530.665812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.665812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.557485 (E_RNA) where: Base-Base interactions energy: -1101.314 where: short stacking energy: -464.087 Base-Backbone interact. energy: 1.265 local terms energy: -431.508518 where: bonds (distance) C4'-P energy: -79.121 bonds (distance) P-C4' energy: -73.492 flat angles C4'-P-C4' energy: -95.670 flat angles P-C4'-P energy: -55.171 tors. eta vs tors. theta energy: -128.054 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1408.931410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.931410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.166499 (E_RNA) where: Base-Base interactions energy: -985.038 where: short stacking energy: -398.471 Base-Backbone interact. energy: -2.369 local terms energy: -425.759435 where: bonds (distance) C4'-P energy: -74.239 bonds (distance) P-C4' energy: -80.978 flat angles C4'-P-C4' energy: -99.586 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -117.317 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1347.643332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.643332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.182507 (E_RNA) where: Base-Base interactions energy: -955.709 where: short stacking energy: -382.446 Base-Backbone interact. energy: -4.493 local terms energy: -394.980596 where: bonds (distance) C4'-P energy: -76.467 bonds (distance) P-C4' energy: -79.376 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -114.477 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1295.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.913054 (E_RNA) where: Base-Base interactions energy: -915.235 where: short stacking energy: -374.509 Base-Backbone interact. energy: -0.819 local terms energy: -392.859131 where: bonds (distance) C4'-P energy: -73.146 bonds (distance) P-C4' energy: -81.953 flat angles C4'-P-C4' energy: -91.113 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -101.314 Dist. restrs. and SS energy: 13.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1233.253420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.253420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.527556 (E_RNA) where: Base-Base interactions energy: -890.259 where: short stacking energy: -366.028 Base-Backbone interact. energy: 1.560 local terms energy: -355.828934 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -68.585 flat angles C4'-P-C4' energy: -80.501 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: 11.274 (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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1196.361134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.361134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.446905 (E_RNA) where: Base-Base interactions energy: -829.449 where: short stacking energy: -337.209 Base-Backbone interact. energy: 2.619 local terms energy: -379.617259 where: bonds (distance) C4'-P energy: -72.490 bonds (distance) P-C4' energy: -80.225 flat angles C4'-P-C4' energy: -90.808 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -91.890 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1145.642677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.642677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.644339 (E_RNA) where: Base-Base interactions energy: -844.164 where: short stacking energy: -332.230 Base-Backbone interact. energy: 10.564 local terms energy: -330.044138 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -75.025 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: 18.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1639.137406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.137406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.893164 (E_RNA) where: Base-Base interactions energy: -1168.786 where: short stacking energy: -485.431 Base-Backbone interact. energy: 2.780 local terms energy: -473.886705 where: bonds (distance) C4'-P energy: -87.304 bonds (distance) P-C4' energy: -81.040 flat angles C4'-P-C4' energy: -94.941 flat angles P-C4'-P energy: -66.560 tors. eta vs tors. theta energy: -144.041 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1606.044692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.044692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.209174 (E_RNA) where: Base-Base interactions energy: -1147.059 where: short stacking energy: -474.158 Base-Backbone interact. energy: -0.426 local terms energy: -460.723745 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -86.314 flat angles C4'-P-C4' energy: -96.497 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -142.756 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1598.410987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.791552 (E_RNA) where: Base-Base interactions energy: -1129.523 where: short stacking energy: -474.240 Base-Backbone interact. energy: -2.451 local terms energy: -467.817203 where: bonds (distance) C4'-P energy: -84.207 bonds (distance) P-C4' energy: -77.289 flat angles C4'-P-C4' energy: -94.906 flat angles P-C4'-P energy: -66.065 tors. eta vs tors. theta energy: -145.351 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1528.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.124620 (E_RNA) where: Base-Base interactions energy: -1095.583 where: short stacking energy: -448.582 Base-Backbone interact. energy: -0.826 local terms energy: -433.715221 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -80.111 flat angles C4'-P-C4' energy: -95.081 flat angles P-C4'-P energy: -66.079 tors. eta vs tors. theta energy: -126.307 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1418.172553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.172553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.535126 (E_RNA) where: Base-Base interactions energy: -1010.251 where: short stacking energy: -424.375 Base-Backbone interact. energy: -2.575 local terms energy: -416.708915 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -90.550 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -120.513 Dist. restrs. and SS energy: 11.363 (S_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: 346 Temperature: 1.150000 Total energy: -1335.780574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.780574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.828622 (E_RNA) where: Base-Base interactions energy: -950.027 where: short stacking energy: -370.439 Base-Backbone interact. energy: -3.122 local terms energy: -391.678913 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -86.589 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -56.582 tors. eta vs tors. theta energy: -105.321 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1267.909862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.909862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.051176 (E_RNA) where: Base-Base interactions energy: -910.207 where: short stacking energy: -374.916 Base-Backbone interact. energy: -1.725 local terms energy: -370.119672 where: bonds (distance) C4'-P energy: -63.624 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -83.362 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -99.544 Dist. restrs. and SS energy: 14.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1216.259143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.259143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.656529 (E_RNA) where: Base-Base interactions energy: -891.040 where: short stacking energy: -353.755 Base-Backbone interact. energy: 8.143 local terms energy: -348.760327 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -91.144 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1192.768659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.768659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.684458 (E_RNA) where: Base-Base interactions energy: -869.793 where: short stacking energy: -351.204 Base-Backbone interact. energy: 8.982 local terms energy: -348.873125 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -94.769 Dist. restrs. and SS energy: 16.916 (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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1149.391076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.391076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.181482 (E_RNA) where: Base-Base interactions energy: -845.953 where: short stacking energy: -325.866 Base-Backbone interact. energy: 4.298 local terms energy: -316.526878 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1654.362638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.362638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.959749 (E_RNA) where: Base-Base interactions energy: -1165.638 where: short stacking energy: -496.287 Base-Backbone interact. energy: -0.490 local terms energy: -488.832239 where: bonds (distance) C4'-P energy: -77.728 bonds (distance) P-C4' energy: -88.617 flat angles C4'-P-C4' energy: -99.277 flat angles P-C4'-P energy: -71.299 tors. eta vs tors. theta energy: -151.912 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1596.261738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.261738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.970109 (E_RNA) where: Base-Base interactions energy: -1139.480 where: short stacking energy: -467.239 Base-Backbone interact. energy: -1.231 local terms energy: -457.259105 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -81.122 flat angles C4'-P-C4' energy: -100.689 flat angles P-C4'-P energy: -62.567 tors. eta vs tors. theta energy: -139.803 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1573.633244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.633244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.465462 (E_RNA) where: Base-Base interactions energy: -1114.936 where: short stacking energy: -458.711 Base-Backbone interact. energy: -1.104 local terms energy: -459.425925 where: bonds (distance) C4'-P energy: -82.524 bonds (distance) P-C4' energy: -79.193 flat angles C4'-P-C4' energy: -94.250 flat angles P-C4'-P energy: -61.475 tors. eta vs tors. theta energy: -141.985 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1514.729333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.729333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.906807 (E_RNA) where: Base-Base interactions energy: -1093.182 where: short stacking energy: -443.777 Base-Backbone interact. energy: 4.956 local terms energy: -428.680506 where: bonds (distance) C4'-P energy: -69.940 bonds (distance) P-C4' energy: -83.001 flat angles C4'-P-C4' energy: -92.288 flat angles P-C4'-P energy: -56.784 tors. eta vs tors. theta energy: -126.666 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1447.677239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.677239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.795429 (E_RNA) where: Base-Base interactions energy: -1022.683 where: short stacking energy: -431.677 Base-Backbone interact. energy: 1.460 local terms energy: -432.572183 where: bonds (distance) C4'-P energy: -72.750 bonds (distance) P-C4' energy: -81.667 flat angles C4'-P-C4' energy: -95.067 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: -121.534 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1298.314303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.314303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.419174 (E_RNA) where: Base-Base interactions energy: -921.468 where: short stacking energy: -375.463 Base-Backbone interact. energy: -0.709 local terms energy: -387.241508 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -78.563 flat angles P-C4'-P energy: -58.686 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1361.697037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.697037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.656033 (E_RNA) where: Base-Base interactions energy: -985.478 where: short stacking energy: -424.789 Base-Backbone interact. energy: -3.235 local terms energy: -383.943737 where: bonds (distance) C4'-P energy: -60.042 bonds (distance) P-C4' energy: -71.563 flat angles C4'-P-C4' energy: -81.148 flat angles P-C4'-P energy: -57.042 tors. eta vs tors. theta energy: -114.150 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1235.169783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.169783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.555158 (E_RNA) where: Base-Base interactions energy: -857.084 where: short stacking energy: -371.396 Base-Backbone interact. energy: -1.291 local terms energy: -389.180629 where: bonds (distance) C4'-P energy: -67.269 bonds (distance) P-C4' energy: -72.760 flat angles C4'-P-C4' energy: -88.741 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -107.824 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1204.012756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.012756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.303929 (E_RNA) where: Base-Base interactions energy: -862.363 where: short stacking energy: -338.434 Base-Backbone interact. energy: 0.948 local terms energy: -357.888987 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -78.056 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -94.023 Dist. restrs. and SS energy: 15.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1163.595228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.595228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.920836 (E_RNA) where: Base-Base interactions energy: -854.929 where: short stacking energy: -329.662 Base-Backbone interact. energy: 5.601 local terms energy: -327.592890 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -71.944 flat angles P-C4'-P energy: -53.157 tors. eta vs tors. theta energy: -88.754 Dist. restrs. and SS energy: 13.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1640.614669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.614669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.454663 (E_RNA) where: Base-Base interactions energy: -1171.161 where: short stacking energy: -500.098 Base-Backbone interact. energy: 4.516 local terms energy: -475.809499 where: bonds (distance) C4'-P energy: -82.681 bonds (distance) P-C4' energy: -78.459 flat angles C4'-P-C4' energy: -94.496 flat angles P-C4'-P energy: -74.478 tors. eta vs tors. theta energy: -145.695 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1585.854636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.854636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.908602 (E_RNA) where: Base-Base interactions energy: -1117.068 where: short stacking energy: -471.349 Base-Backbone interact. energy: -1.673 local terms energy: -468.167234 where: bonds (distance) C4'-P energy: -72.938 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -100.260 flat angles P-C4'-P energy: -62.873 tors. eta vs tors. theta energy: -146.092 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1579.222061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.222061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.418232 (E_RNA) where: Base-Base interactions energy: -1142.209 where: short stacking energy: -485.106 Base-Backbone interact. energy: 0.881 local terms energy: -439.089873 where: bonds (distance) C4'-P energy: -72.416 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -85.823 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -149.930 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1520.774886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.774886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.537756 (E_RNA) where: Base-Base interactions energy: -1078.934 where: short stacking energy: -414.564 Base-Backbone interact. energy: -1.041 local terms energy: -442.562724 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -91.408 flat angles C4'-P-C4' energy: -95.890 flat angles P-C4'-P energy: -67.094 tors. eta vs tors. theta energy: -124.366 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1441.651949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.651949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.075772 (E_RNA) where: Base-Base interactions energy: -1040.705 where: short stacking energy: -416.035 Base-Backbone interact. energy: -2.769 local terms energy: -403.601343 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -114.284 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1328.124766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.124766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.312010 (E_RNA) where: Base-Base interactions energy: -960.800 where: short stacking energy: -405.057 Base-Backbone interact. energy: -1.403 local terms energy: -377.109249 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -83.177 flat angles P-C4'-P energy: -60.578 tors. eta vs tors. theta energy: -104.227 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1323.623457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.623457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.447478 (E_RNA) where: Base-Base interactions energy: -941.264 where: short stacking energy: -379.809 Base-Backbone interact. energy: -1.999 local terms energy: -386.184307 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -75.203 flat angles C4'-P-C4' energy: -87.550 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -104.973 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1273.099265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.099265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.408211 (E_RNA) where: Base-Base interactions energy: -908.891 where: short stacking energy: -381.639 Base-Backbone interact. energy: 4.142 local terms energy: -378.658886 where: bonds (distance) C4'-P energy: -58.026 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -84.005 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -115.782 Dist. restrs. and SS energy: 10.309 (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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1186.675980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.675980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.753492 (E_RNA) where: Base-Base interactions energy: -823.762 where: short stacking energy: -354.275 Base-Backbone interact. energy: -2.924 local terms energy: -374.067116 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -80.946 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -97.945 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1205.755705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.755705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.654471 (E_RNA) where: Base-Base interactions energy: -848.660 where: short stacking energy: -351.477 Base-Backbone interact. energy: 3.774 local terms energy: -370.767695 where: bonds (distance) C4'-P energy: -71.798 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -93.500 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -94.047 Dist. restrs. and SS energy: 9.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1646.037894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.037894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.778677 (E_RNA) where: Base-Base interactions energy: -1146.471 where: short stacking energy: -481.471 Base-Backbone interact. energy: 5.356 local terms energy: -505.663868 where: bonds (distance) C4'-P energy: -86.874 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -106.722 flat angles P-C4'-P energy: -82.606 tors. eta vs tors. theta energy: -142.644 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1573.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.843244 (E_RNA) where: Base-Base interactions energy: -1120.933 where: short stacking energy: -459.419 Base-Backbone interact. energy: -0.797 local terms energy: -453.113780 where: bonds (distance) C4'-P energy: -77.948 bonds (distance) P-C4' energy: -85.995 flat angles C4'-P-C4' energy: -95.143 flat angles P-C4'-P energy: -62.350 tors. eta vs tors. theta energy: -131.677 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1549.401057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.401057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.457647 (E_RNA) where: Base-Base interactions energy: -1113.413 where: short stacking energy: -463.703 Base-Backbone interact. energy: 3.723 local terms energy: -440.767448 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -101.871 flat angles P-C4'-P energy: -62.025 tors. eta vs tors. theta energy: -137.692 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1516.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.012748 (E_RNA) where: Base-Base interactions energy: -1088.196 where: short stacking energy: -448.118 Base-Backbone interact. energy: -1.378 local terms energy: -428.438613 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -81.971 flat angles C4'-P-C4' energy: -87.718 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -135.787 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: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1427.794242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.794242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.210403 (E_RNA) where: Base-Base interactions energy: -1058.649 where: short stacking energy: -402.456 Base-Backbone interact. energy: 3.983 local terms energy: -374.543921 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -74.167 flat angles C4'-P-C4' energy: -85.107 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -113.590 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1352.375005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.375005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.637834 (E_RNA) where: Base-Base interactions energy: -966.771 where: short stacking energy: -400.941 Base-Backbone interact. energy: 0.564 local terms energy: -394.430171 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -80.751 flat angles P-C4'-P energy: -61.170 tors. eta vs tors. theta energy: -115.656 Dist. restrs. and SS energy: 8.263 (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: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1275.043559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.043559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.550424 (E_RNA) where: Base-Base interactions energy: -918.752 where: short stacking energy: -364.651 Base-Backbone interact. energy: 3.103 local terms energy: -366.901885 where: bonds (distance) C4'-P energy: -75.132 bonds (distance) P-C4' energy: -75.644 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -94.056 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1215.565371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.565371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.634549 (E_RNA) where: Base-Base interactions energy: -872.673 where: short stacking energy: -359.471 Base-Backbone interact. energy: 5.068 local terms energy: -358.029670 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -95.342 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1156.414818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.414818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.690156 (E_RNA) where: Base-Base interactions energy: -821.837 where: short stacking energy: -326.910 Base-Backbone interact. energy: -2.225 local terms energy: -346.627265 where: bonds (distance) C4'-P energy: -74.504 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -85.596 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -89.869 Dist. restrs. and SS energy: 14.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1138.377885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.377885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.269369 (E_RNA) where: Base-Base interactions energy: -826.091 where: short stacking energy: -325.615 Base-Backbone interact. energy: -1.608 local terms energy: -323.570725 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -89.006 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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1624.009393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.009393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.245296 (E_RNA) where: Base-Base interactions energy: -1129.814 where: short stacking energy: -483.411 Base-Backbone interact. energy: -1.344 local terms energy: -494.087366 where: bonds (distance) C4'-P energy: -87.663 bonds (distance) P-C4' energy: -90.153 flat angles C4'-P-C4' energy: -101.540 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -147.401 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1597.867245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.867245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.775248 (E_RNA) where: Base-Base interactions energy: -1121.196 where: short stacking energy: -456.228 Base-Backbone interact. energy: -0.883 local terms energy: -476.696231 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -99.117 flat angles P-C4'-P energy: -76.902 tors. eta vs tors. theta energy: -145.416 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1555.973529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.973529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.809252 (E_RNA) where: Base-Base interactions energy: -1110.251 where: short stacking energy: -465.856 Base-Backbone interact. energy: -0.942 local terms energy: -446.616106 where: bonds (distance) C4'-P energy: -79.672 bonds (distance) P-C4' energy: -79.915 flat angles C4'-P-C4' energy: -91.876 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -134.879 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1544.374214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.374214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.586805 (E_RNA) where: Base-Base interactions energy: -1093.908 where: short stacking energy: -441.570 Base-Backbone interact. energy: -1.278 local terms energy: -451.400764 where: bonds (distance) C4'-P energy: -88.291 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -97.573 flat angles P-C4'-P energy: -60.317 tors. eta vs tors. theta energy: -135.640 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1394.605352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.605352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.056200 (E_RNA) where: Base-Base interactions energy: -972.929 where: short stacking energy: -399.861 Base-Backbone interact. energy: 3.382 local terms energy: -431.509139 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -80.401 flat angles C4'-P-C4' energy: -92.014 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -125.207 Dist. restrs. and SS energy: 6.451 (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: 350 Temperature: 1.150000 Total energy: -1400.885401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.885401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.374390 (E_RNA) where: Base-Base interactions energy: -985.472 where: short stacking energy: -403.507 Base-Backbone interact. energy: -1.858 local terms energy: -419.044251 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -90.557 flat angles C4'-P-C4' energy: -89.218 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -118.210 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1270.959071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.959071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.179911 (E_RNA) where: Base-Base interactions energy: -899.280 where: short stacking energy: -354.062 Base-Backbone interact. energy: -0.122 local terms energy: -383.777921 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -76.053 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -96.609 Dist. restrs. and SS energy: 12.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1255.578652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.474717 (E_RNA) where: Base-Base interactions energy: -907.444 where: short stacking energy: -353.399 Base-Backbone interact. energy: 2.894 local terms energy: -359.924850 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -72.099 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -114.185 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1162.549213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.549213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.823804 (E_RNA) where: Base-Base interactions energy: -822.254 where: short stacking energy: -328.780 Base-Backbone interact. energy: 0.174 local terms energy: -355.744536 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -75.828 flat angles C4'-P-C4' energy: -80.136 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 15.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1126.702232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.702232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.999604 (E_RNA) where: Base-Base interactions energy: -796.526 where: short stacking energy: -333.933 Base-Backbone interact. energy: 5.543 local terms energy: -357.016931 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -74.962 flat angles C4'-P-C4' energy: -75.438 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -93.810 Dist. restrs. and SS energy: 21.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1640.134149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.134149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.412588 (E_RNA) where: Base-Base interactions energy: -1136.276 where: short stacking energy: -493.365 Base-Backbone interact. energy: -0.543 local terms energy: -504.594254 where: bonds (distance) C4'-P energy: -94.877 bonds (distance) P-C4' energy: -88.376 flat angles C4'-P-C4' energy: -95.572 flat angles P-C4'-P energy: -81.721 tors. eta vs tors. theta energy: -144.048 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1585.599970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.599970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.569609 (E_RNA) where: Base-Base interactions energy: -1113.170 where: short stacking energy: -467.165 Base-Backbone interact. energy: 1.252 local terms energy: -474.651626 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -84.756 flat angles C4'-P-C4' energy: -104.244 flat angles P-C4'-P energy: -67.471 tors. eta vs tors. theta energy: -141.795 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1581.039728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.039728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.488762 (E_RNA) where: Base-Base interactions energy: -1111.011 where: short stacking energy: -474.927 Base-Backbone interact. energy: -3.598 local terms energy: -467.880147 where: bonds (distance) C4'-P energy: -80.123 bonds (distance) P-C4' energy: -83.537 flat angles C4'-P-C4' energy: -95.729 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -145.475 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1549.730084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.730084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.891080 (E_RNA) where: Base-Base interactions energy: -1097.263 where: short stacking energy: -449.337 Base-Backbone interact. energy: -0.475 local terms energy: -453.153463 where: bonds (distance) C4'-P energy: -75.768 bonds (distance) P-C4' energy: -88.003 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -61.599 tors. eta vs tors. theta energy: -134.395 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1362.145226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.145226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.469934 (E_RNA) where: Base-Base interactions energy: -963.793 where: short stacking energy: -394.423 Base-Backbone interact. energy: -2.054 local terms energy: -403.622195 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -75.554 flat angles C4'-P-C4' energy: -86.805 flat angles P-C4'-P energy: -57.437 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1326.057498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.057498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.488456 (E_RNA) where: Base-Base interactions energy: -926.010 where: short stacking energy: -372.070 Base-Backbone interact. energy: 1.159 local terms energy: -410.637460 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -84.913 flat angles C4'-P-C4' energy: -83.218 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -110.204 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1339.205276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.205276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.246167 (E_RNA) where: Base-Base interactions energy: -947.861 where: short stacking energy: -386.850 Base-Backbone interact. energy: -2.033 local terms energy: -401.352144 where: bonds (distance) C4'-P energy: -75.354 bonds (distance) P-C4' energy: -78.331 flat angles C4'-P-C4' energy: -86.703 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -115.698 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1282.795719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.795719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.219105 (E_RNA) where: Base-Base interactions energy: -939.276 where: short stacking energy: -368.961 Base-Backbone interact. energy: 13.495 local terms energy: -368.438739 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -85.434 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -104.576 Dist. restrs. and SS energy: 11.423 (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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1167.972235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.972235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.121969 (E_RNA) where: Base-Base interactions energy: -823.596 where: short stacking energy: -329.804 Base-Backbone interact. energy: 4.825 local terms energy: -356.350780 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -79.092 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1111.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.462136 (E_RNA) where: Base-Base interactions energy: -810.853 where: short stacking energy: -330.516 Base-Backbone interact. energy: 3.501 local terms energy: -328.109825 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -71.961 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -78.906 Dist. restrs. and SS energy: 23.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1625.376947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.376947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.904651 (E_RNA) where: Base-Base interactions energy: -1125.451 where: short stacking energy: -481.454 Base-Backbone interact. energy: -1.130 local terms energy: -500.323684 where: bonds (distance) C4'-P energy: -93.030 bonds (distance) P-C4' energy: -88.162 flat angles C4'-P-C4' energy: -93.427 flat angles P-C4'-P energy: -80.730 tors. eta vs tors. theta energy: -144.974 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1584.279354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.279354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.450908 (E_RNA) where: Base-Base interactions energy: -1123.218 where: short stacking energy: -474.243 Base-Backbone interact. energy: -1.011 local terms energy: -461.222102 where: bonds (distance) C4'-P energy: -86.968 bonds (distance) P-C4' energy: -73.474 flat angles C4'-P-C4' energy: -94.965 flat angles P-C4'-P energy: -67.706 tors. eta vs tors. theta energy: -138.109 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: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1571.390738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.390738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.973059 (E_RNA) where: Base-Base interactions energy: -1102.887 where: short stacking energy: -455.509 Base-Backbone interact. energy: -2.519 local terms energy: -467.566879 where: bonds (distance) C4'-P energy: -83.612 bonds (distance) P-C4' energy: -88.005 flat angles C4'-P-C4' energy: -97.032 flat angles P-C4'-P energy: -65.863 tors. eta vs tors. theta energy: -133.054 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1545.373550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.373550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.432636 (E_RNA) where: Base-Base interactions energy: -1116.556 where: short stacking energy: -448.616 Base-Backbone interact. energy: -1.568 local terms energy: -428.308178 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -89.860 flat angles P-C4'-P energy: -55.802 tors. eta vs tors. theta energy: -129.682 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1382.604055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.604055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.510304 (E_RNA) where: Base-Base interactions energy: -984.750 where: short stacking energy: -373.677 Base-Backbone interact. energy: -0.544 local terms energy: -406.216667 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -86.442 flat angles P-C4'-P energy: -66.746 tors. eta vs tors. theta energy: -102.884 Dist. restrs. and SS energy: 8.906 (S_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: 352 Temperature: 1.150000 Total energy: -1386.712558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.712558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.176789 (E_RNA) where: Base-Base interactions energy: -993.010 where: short stacking energy: -395.783 Base-Backbone interact. energy: -4.063 local terms energy: -399.103595 where: bonds (distance) C4'-P energy: -68.999 bonds (distance) P-C4' energy: -72.783 flat angles C4'-P-C4' energy: -86.071 flat angles P-C4'-P energy: -65.551 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1326.588995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.588995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.808987 (E_RNA) where: Base-Base interactions energy: -953.181 where: short stacking energy: -371.930 Base-Backbone interact. energy: 2.333 local terms energy: -378.961045 where: bonds (distance) C4'-P energy: -79.463 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -57.273 tors. eta vs tors. theta energy: -105.387 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: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1254.282011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.282011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.832130 (E_RNA) where: Base-Base interactions energy: -913.098 where: short stacking energy: -377.169 Base-Backbone interact. energy: 1.713 local terms energy: -353.447073 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -104.488 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1199.200645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.200645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.872986 (E_RNA) where: Base-Base interactions energy: -866.261 where: short stacking energy: -347.743 Base-Backbone interact. energy: -0.044 local terms energy: -345.567570 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -74.456 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -98.025 Dist. restrs. and SS energy: 12.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1104.363858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.363858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.004287 (E_RNA) where: Base-Base interactions energy: -779.031 where: short stacking energy: -314.202 Base-Backbone interact. energy: -1.129 local terms energy: -340.844672 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -76.366 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: 16.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1637.017967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.017967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.172195 (E_RNA) where: Base-Base interactions energy: -1155.909 where: short stacking energy: -489.742 Base-Backbone interact. energy: -2.720 local terms energy: -479.543853 where: bonds (distance) C4'-P energy: -83.691 bonds (distance) P-C4' energy: -74.065 flat angles C4'-P-C4' energy: -101.328 flat angles P-C4'-P energy: -71.706 tors. eta vs tors. theta energy: -148.754 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1602.626733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.626733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.929960 (E_RNA) where: Base-Base interactions energy: -1126.293 where: short stacking energy: -471.716 Base-Backbone interact. energy: -0.776 local terms energy: -476.860799 where: bonds (distance) C4'-P energy: -83.187 bonds (distance) P-C4' energy: -76.978 flat angles C4'-P-C4' energy: -97.218 flat angles P-C4'-P energy: -75.004 tors. eta vs tors. theta energy: -144.474 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1589.343951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.343951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.012379 (E_RNA) where: Base-Base interactions energy: -1106.405 where: short stacking energy: -467.064 Base-Backbone interact. energy: 1.541 local terms energy: -486.148869 where: bonds (distance) C4'-P energy: -84.174 bonds (distance) P-C4' energy: -88.311 flat angles C4'-P-C4' energy: -97.908 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -148.556 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1546.573087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.573087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.768609 (E_RNA) where: Base-Base interactions energy: -1084.626 where: short stacking energy: -447.088 Base-Backbone interact. energy: 0.088 local terms energy: -463.230778 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -94.707 flat angles C4'-P-C4' energy: -91.283 flat angles P-C4'-P energy: -71.896 tors. eta vs tors. theta energy: -136.856 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1412.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.785259 (E_RNA) where: Base-Base interactions energy: -1011.779 where: short stacking energy: -414.897 Base-Backbone interact. energy: -1.885 local terms energy: -404.121323 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -67.421 tors. eta vs tors. theta energy: -112.455 Dist. restrs. and SS energy: 5.264 (S_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: 353 Temperature: 1.150000 Total energy: -1364.246231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.246231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.734077 (E_RNA) where: Base-Base interactions energy: -956.790 where: short stacking energy: -391.317 Base-Backbone interact. energy: -0.569 local terms energy: -417.375447 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -84.238 flat angles C4'-P-C4' energy: -83.214 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -115.731 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1338.009044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.009044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.883116 (E_RNA) where: Base-Base interactions energy: -943.123 where: short stacking energy: -387.229 Base-Backbone interact. energy: -2.341 local terms energy: -395.419075 where: bonds (distance) C4'-P energy: -73.004 bonds (distance) P-C4' energy: -64.582 flat angles C4'-P-C4' energy: -89.012 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -112.904 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1274.018117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.018117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.382839 (E_RNA) where: Base-Base interactions energy: -912.012 where: short stacking energy: -362.379 Base-Backbone interact. energy: -1.432 local terms energy: -368.938743 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -82.195 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -99.400 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1200.462785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.462785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.191100 (E_RNA) where: Base-Base interactions energy: -866.565 where: short stacking energy: -336.125 Base-Backbone interact. energy: 8.474 local terms energy: -352.100839 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -86.841 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -88.035 Dist. restrs. and SS energy: 9.728 (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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1184.404512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.404512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.348900 (E_RNA) where: Base-Base interactions energy: -842.748 where: short stacking energy: -346.749 Base-Backbone interact. energy: -0.125 local terms energy: -350.475529 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -89.089 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -87.788 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1626.351658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.351658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.248558 (E_RNA) where: Base-Base interactions energy: -1146.014 where: short stacking energy: -487.257 Base-Backbone interact. energy: -1.888 local terms energy: -479.346610 where: bonds (distance) C4'-P energy: -83.223 bonds (distance) P-C4' energy: -84.820 flat angles C4'-P-C4' energy: -95.394 flat angles P-C4'-P energy: -70.435 tors. eta vs tors. theta energy: -145.475 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1581.834543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.834543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.021228 (E_RNA) where: Base-Base interactions energy: -1122.094 where: short stacking energy: -471.185 Base-Backbone interact. energy: -1.381 local terms energy: -459.546373 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -82.317 flat angles C4'-P-C4' energy: -88.568 flat angles P-C4'-P energy: -73.623 tors. eta vs tors. theta energy: -140.151 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: 354 Temperature: 1.000000 Total energy: -1567.724747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.724747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.984593 (E_RNA) where: Base-Base interactions energy: -1121.383 where: short stacking energy: -456.156 Base-Backbone interact. energy: -0.449 local terms energy: -447.152580 where: bonds (distance) C4'-P energy: -77.075 bonds (distance) P-C4' energy: -77.836 flat angles C4'-P-C4' energy: -94.423 flat angles P-C4'-P energy: -60.977 tors. eta vs tors. theta energy: -136.841 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1513.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.081010 (E_RNA) where: Base-Base interactions energy: -1075.529 where: short stacking energy: -448.895 Base-Backbone interact. energy: -0.025 local terms energy: -439.527069 where: bonds (distance) C4'-P energy: -72.920 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -88.352 flat angles P-C4'-P energy: -61.558 tors. eta vs tors. theta energy: -139.280 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1411.016518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.016518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.802294 (E_RNA) where: Base-Base interactions energy: -1021.264 where: short stacking energy: -411.653 Base-Backbone interact. energy: -3.412 local terms energy: -393.126553 where: bonds (distance) C4'-P energy: -72.918 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -109.223 Dist. restrs. and SS energy: 6.786 (S_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: 354 Temperature: 1.150000 Total energy: -1394.769352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.769352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.458466 (E_RNA) where: Base-Base interactions energy: -1019.879 where: short stacking energy: -415.992 Base-Backbone interact. energy: -2.138 local terms energy: -378.441211 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -75.429 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -109.212 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: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1281.132010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.132010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.511022 (E_RNA) where: Base-Base interactions energy: -918.449 where: short stacking energy: -383.590 Base-Backbone interact. energy: -0.196 local terms energy: -373.866039 where: bonds (distance) C4'-P energy: -73.709 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -80.013 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -107.991 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1311.756221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.756221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.855179 (E_RNA) where: Base-Base interactions energy: -936.079 where: short stacking energy: -373.569 Base-Backbone interact. energy: -2.838 local terms energy: -378.937784 where: bonds (distance) C4'-P energy: -69.272 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -97.299 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -97.110 Dist. restrs. and SS energy: 6.099 (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: 354 Temperature: 1.300000 Total energy: -1175.180394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.180090 (E_RNA) where: Base-Base interactions energy: -844.742 where: short stacking energy: -326.131 Base-Backbone interact. energy: 3.152 local terms energy: -343.589361 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -76.028 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -62.006 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1187.972367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.427359 (E_RNA) where: Base-Base interactions energy: -857.051 where: short stacking energy: -336.530 Base-Backbone interact. energy: -1.287 local terms energy: -348.088468 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -60.196 tors. eta vs tors. theta energy: -83.363 Dist. restrs. and SS energy: 18.455 (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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1631.630935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.630935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.718857 (E_RNA) where: Base-Base interactions energy: -1132.602 where: short stacking energy: -459.251 Base-Backbone interact. energy: -2.807 local terms energy: -497.309976 where: bonds (distance) C4'-P energy: -95.239 bonds (distance) P-C4' energy: -86.966 flat angles C4'-P-C4' energy: -100.602 flat angles P-C4'-P energy: -71.879 tors. eta vs tors. theta energy: -142.625 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1591.355765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.355765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.458709 (E_RNA) where: Base-Base interactions energy: -1121.950 where: short stacking energy: -476.203 Base-Backbone interact. energy: 0.443 local terms energy: -470.951658 where: bonds (distance) C4'-P energy: -84.511 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -88.088 flat angles P-C4'-P energy: -72.778 tors. eta vs tors. theta energy: -143.569 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: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1596.724665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.724665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.181635 (E_RNA) where: Base-Base interactions energy: -1131.298 where: short stacking energy: -473.639 Base-Backbone interact. energy: 1.798 local terms energy: -468.681254 where: bonds (distance) C4'-P energy: -84.653 bonds (distance) P-C4' energy: -91.810 flat angles C4'-P-C4' energy: -88.626 flat angles P-C4'-P energy: -64.501 tors. eta vs tors. theta energy: -139.091 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1528.332031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.332031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.038296 (E_RNA) where: Base-Base interactions energy: -1080.763 where: short stacking energy: -447.598 Base-Backbone interact. energy: 1.822 local terms energy: -451.097120 where: bonds (distance) C4'-P energy: -80.883 bonds (distance) P-C4' energy: -70.816 flat angles C4'-P-C4' energy: -98.467 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -134.500 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1388.919099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.919099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.858047 (E_RNA) where: Base-Base interactions energy: -995.477 where: short stacking energy: -410.259 Base-Backbone interact. energy: 5.683 local terms energy: -404.063458 where: bonds (distance) C4'-P energy: -82.401 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -91.523 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -111.416 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1364.507764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.507764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.497606 (E_RNA) where: Base-Base interactions energy: -967.582 where: short stacking energy: -396.126 Base-Backbone interact. energy: -0.515 local terms energy: -411.400214 where: bonds (distance) C4'-P energy: -74.142 bonds (distance) P-C4' energy: -74.155 flat angles C4'-P-C4' energy: -88.222 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -109.796 Dist. restrs. and SS energy: 14.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1305.534109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.534109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.793056 (E_RNA) where: Base-Base interactions energy: -948.170 where: short stacking energy: -393.945 Base-Backbone interact. energy: -1.272 local terms energy: -366.351113 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -84.282 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -107.136 Dist. restrs. and SS energy: 10.259 (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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1341.910735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.910735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.741288 (E_RNA) where: Base-Base interactions energy: -940.025 where: short stacking energy: -377.654 Base-Backbone interact. energy: -3.875 local terms energy: -402.840764 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -87.758 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -114.176 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1182.570787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.570787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.524160 (E_RNA) where: Base-Base interactions energy: -856.471 where: short stacking energy: -338.800 Base-Backbone interact. energy: 13.773 local terms energy: -345.826361 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -86.833 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1120.689255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.689255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.524689 (E_RNA) where: Base-Base interactions energy: -787.228 where: short stacking energy: -296.628 Base-Backbone interact. energy: -2.159 local terms energy: -347.137966 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -78.624 flat angles C4'-P-C4' energy: -80.946 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 15.835 (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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1645.617121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.617121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.563992 (E_RNA) where: Base-Base interactions energy: -1145.959 where: short stacking energy: -479.930 Base-Backbone interact. energy: -1.284 local terms energy: -499.320972 where: bonds (distance) C4'-P energy: -93.202 bonds (distance) P-C4' energy: -87.466 flat angles C4'-P-C4' energy: -100.744 flat angles P-C4'-P energy: -74.814 tors. eta vs tors. theta energy: -143.095 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1600.285135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.285135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.528871 (E_RNA) where: Base-Base interactions energy: -1117.556 where: short stacking energy: -448.489 Base-Backbone interact. energy: -1.280 local terms energy: -482.693074 where: bonds (distance) C4'-P energy: -91.978 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -97.093 flat angles P-C4'-P energy: -68.679 tors. eta vs tors. theta energy: -142.256 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1563.438648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.438648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.463493 (E_RNA) where: Base-Base interactions energy: -1124.907 where: short stacking energy: -461.720 Base-Backbone interact. energy: 1.700 local terms energy: -441.256103 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -98.637 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -134.859 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1507.966648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.966648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.665825 (E_RNA) where: Base-Base interactions energy: -1061.456 where: short stacking energy: -456.357 Base-Backbone interact. energy: -2.506 local terms energy: -445.704029 where: bonds (distance) C4'-P energy: -77.782 bonds (distance) P-C4' energy: -76.198 flat angles C4'-P-C4' energy: -93.062 flat angles P-C4'-P energy: -65.222 tors. eta vs tors. theta energy: -133.440 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1393.635782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.635782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.244033 (E_RNA) where: Base-Base interactions energy: -1003.565 where: short stacking energy: -412.781 Base-Backbone interact. energy: -2.334 local terms energy: -397.345206 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -86.699 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -114.474 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1372.835884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.835884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.644853 (E_RNA) where: Base-Base interactions energy: -1000.540 where: short stacking energy: -394.421 Base-Backbone interact. energy: 0.442 local terms energy: -380.546844 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -83.666 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -104.934 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1342.129677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.129677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.338634 (E_RNA) where: Base-Base interactions energy: -978.976 where: short stacking energy: -385.376 Base-Backbone interact. energy: 0.661 local terms energy: -368.023898 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -57.478 tors. eta vs tors. theta energy: -104.992 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1324.803633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.803633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.468269 (E_RNA) where: Base-Base interactions energy: -948.243 where: short stacking energy: -370.824 Base-Backbone interact. energy: 4.226 local terms energy: -387.450617 where: bonds (distance) C4'-P energy: -68.546 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -91.384 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -100.227 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1188.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.667675 (E_RNA) where: Base-Base interactions energy: -853.953 where: short stacking energy: -345.057 Base-Backbone interact. energy: 5.457 local terms energy: -357.171084 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -74.399 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 16.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1157.898513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.898513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.629973 (E_RNA) where: Base-Base interactions energy: -815.138 where: short stacking energy: -334.131 Base-Backbone interact. energy: -1.270 local terms energy: -355.221839 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -95.593 Dist. restrs. and SS energy: 13.731 (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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1648.598460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.598460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.084774 (E_RNA) where: Base-Base interactions energy: -1151.119 where: short stacking energy: -493.964 Base-Backbone interact. energy: 0.061 local terms energy: -499.026785 where: bonds (distance) C4'-P energy: -82.755 bonds (distance) P-C4' energy: -88.130 flat angles C4'-P-C4' energy: -107.297 flat angles P-C4'-P energy: -71.796 tors. eta vs tors. theta energy: -149.049 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: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1578.631832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.631832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.447348 (E_RNA) where: Base-Base interactions energy: -1122.097 where: short stacking energy: -465.802 Base-Backbone interact. energy: -0.628 local terms energy: -456.722263 where: bonds (distance) C4'-P energy: -79.918 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -101.268 flat angles P-C4'-P energy: -72.883 tors. eta vs tors. theta energy: -138.153 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1562.713187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.713187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.890098 (E_RNA) where: Base-Base interactions energy: -1101.651 where: short stacking energy: -456.722 Base-Backbone interact. energy: -0.096 local terms energy: -462.142597 where: bonds (distance) C4'-P energy: -84.119 bonds (distance) P-C4' energy: -81.004 flat angles C4'-P-C4' energy: -99.423 flat angles P-C4'-P energy: -65.723 tors. eta vs tors. theta energy: -131.874 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1531.765051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.765051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.452176 (E_RNA) where: Base-Base interactions energy: -1077.581 where: short stacking energy: -449.839 Base-Backbone interact. energy: -0.307 local terms energy: -455.564718 where: bonds (distance) C4'-P energy: -79.360 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -134.654 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1385.808428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.808428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.912105 (E_RNA) where: Base-Base interactions energy: -977.647 where: short stacking energy: -418.472 Base-Backbone interact. energy: -2.238 local terms energy: -417.027493 where: bonds (distance) C4'-P energy: -73.059 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -89.842 flat angles P-C4'-P energy: -66.319 tors. eta vs tors. theta energy: -113.521 Dist. restrs. and SS energy: 11.104 (S_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: 357 Temperature: 1.150000 Total energy: -1340.733136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.733136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.968835 (E_RNA) where: Base-Base interactions energy: -972.630 where: short stacking energy: -384.736 Base-Backbone interact. energy: 4.671 local terms energy: -380.009500 where: bonds (distance) C4'-P energy: -81.076 bonds (distance) P-C4' energy: -68.606 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -108.888 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1325.975512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.975512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.872041 (E_RNA) where: Base-Base interactions energy: -940.168 where: short stacking energy: -379.705 Base-Backbone interact. energy: -1.987 local terms energy: -391.716850 where: bonds (distance) C4'-P energy: -75.230 bonds (distance) P-C4' energy: -79.811 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -111.199 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1295.731195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.731195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.307412 (E_RNA) where: Base-Base interactions energy: -948.043 where: short stacking energy: -365.674 Base-Backbone interact. energy: 4.235 local terms energy: -355.499197 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -102.995 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1139.670320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.670320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.482887 (E_RNA) where: Base-Base interactions energy: -803.525 where: short stacking energy: -342.269 Base-Backbone interact. energy: -2.495 local terms energy: -350.462269 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -78.811 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -94.572 Dist. restrs. and SS energy: 16.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1112.812696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.812696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.277635 (E_RNA) where: Base-Base interactions energy: -802.718 where: short stacking energy: -324.777 Base-Backbone interact. energy: 1.768 local terms energy: -333.327747 where: bonds (distance) C4'-P energy: -75.766 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -76.897 Dist. restrs. and SS energy: 21.465 (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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1625.179882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.179882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.000463 (E_RNA) where: Base-Base interactions energy: -1150.082 where: short stacking energy: -490.355 Base-Backbone interact. energy: -2.775 local terms energy: -474.143254 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -101.935 flat angles P-C4'-P energy: -68.214 tors. eta vs tors. theta energy: -151.142 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1598.729273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.729273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.935320 (E_RNA) where: Base-Base interactions energy: -1124.011 where: short stacking energy: -452.590 Base-Backbone interact. energy: -1.764 local terms energy: -474.160497 where: bonds (distance) C4'-P energy: -85.782 bonds (distance) P-C4' energy: -86.863 flat angles C4'-P-C4' energy: -102.038 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -132.508 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1545.696399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.696399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.238280 (E_RNA) where: Base-Base interactions energy: -1090.074 where: short stacking energy: -457.089 Base-Backbone interact. energy: -1.176 local terms energy: -455.987595 where: bonds (distance) C4'-P energy: -75.496 bonds (distance) P-C4' energy: -88.570 flat angles C4'-P-C4' energy: -97.720 flat angles P-C4'-P energy: -56.898 tors. eta vs tors. theta energy: -137.303 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1525.196792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.196792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.196915 (E_RNA) where: Base-Base interactions energy: -1102.853 where: short stacking energy: -461.595 Base-Backbone interact. energy: -1.955 local terms energy: -422.388558 where: bonds (distance) C4'-P energy: -68.566 bonds (distance) P-C4' energy: -80.224 flat angles C4'-P-C4' energy: -86.022 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -133.991 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1380.625156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.625156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.950449 (E_RNA) where: Base-Base interactions energy: -1001.523 where: short stacking energy: -410.599 Base-Backbone interact. energy: -0.750 local terms energy: -387.677729 where: bonds (distance) C4'-P energy: -64.760 bonds (distance) P-C4' energy: -74.989 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -109.201 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1328.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.972331 (E_RNA) where: Base-Base interactions energy: -948.602 where: short stacking energy: -372.125 Base-Backbone interact. energy: 4.140 local terms energy: -396.510160 where: bonds (distance) C4'-P energy: -68.035 bonds (distance) P-C4' energy: -81.439 flat angles C4'-P-C4' energy: -89.960 flat angles P-C4'-P energy: -65.747 tors. eta vs tors. theta energy: -91.329 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1339.050541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.050541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.490757 (E_RNA) where: Base-Base interactions energy: -932.791 where: short stacking energy: -385.585 Base-Backbone interact. energy: 0.201 local terms energy: -413.900582 where: bonds (distance) C4'-P energy: -84.008 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -92.776 flat angles P-C4'-P energy: -62.430 tors. eta vs tors. theta energy: -107.990 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1303.787553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.787553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.242989 (E_RNA) where: Base-Base interactions energy: -948.107 where: short stacking energy: -379.517 Base-Backbone interact. energy: -2.105 local terms energy: -364.031249 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -112.683 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1169.689932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.689932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.529103 (E_RNA) where: Base-Base interactions energy: -843.978 where: short stacking energy: -334.005 Base-Backbone interact. energy: -0.666 local terms energy: -338.884953 where: bonds (distance) C4'-P energy: -74.218 bonds (distance) P-C4' energy: -70.087 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -89.542 Dist. restrs. and SS energy: 13.839 (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: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1093.435017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.435017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.999352 (E_RNA) where: Base-Base interactions energy: -814.435 where: short stacking energy: -320.741 Base-Backbone interact. energy: 0.732 local terms energy: -291.296573 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -68.945 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -85.615 Dist. restrs. and SS energy: 11.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1637.418930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.418930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.992175 (E_RNA) where: Base-Base interactions energy: -1148.187 where: short stacking energy: -483.718 Base-Backbone interact. energy: -1.953 local terms energy: -488.851964 where: bonds (distance) C4'-P energy: -86.988 bonds (distance) P-C4' energy: -90.415 flat angles C4'-P-C4' energy: -96.425 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -148.448 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1621.370935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.666152 (E_RNA) where: Base-Base interactions energy: -1151.260 where: short stacking energy: -481.721 Base-Backbone interact. energy: -0.657 local terms energy: -470.749197 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -92.291 flat angles C4'-P-C4' energy: -100.795 flat angles P-C4'-P energy: -72.897 tors. eta vs tors. theta energy: -141.698 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1554.285859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.285859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.087954 (E_RNA) where: Base-Base interactions energy: -1094.332 where: short stacking energy: -460.648 Base-Backbone interact. energy: -3.111 local terms energy: -459.644607 where: bonds (distance) C4'-P energy: -80.384 bonds (distance) P-C4' energy: -79.796 flat angles C4'-P-C4' energy: -96.073 flat angles P-C4'-P energy: -69.831 tors. eta vs tors. theta energy: -133.561 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1512.783754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.783754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.077296 (E_RNA) where: Base-Base interactions energy: -1080.098 where: short stacking energy: -439.292 Base-Backbone interact. energy: 2.864 local terms energy: -436.843390 where: bonds (distance) C4'-P energy: -74.852 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: -128.234 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1388.994901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.442469 (E_RNA) where: Base-Base interactions energy: -998.528 where: short stacking energy: -398.888 Base-Backbone interact. energy: -5.508 local terms energy: -392.406476 where: bonds (distance) C4'-P energy: -80.272 bonds (distance) P-C4' energy: -77.823 flat angles C4'-P-C4' energy: -78.947 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -105.008 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1435.667037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.667037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.983768 (E_RNA) where: Base-Base interactions energy: -1014.875 where: short stacking energy: -420.399 Base-Backbone interact. energy: -4.263 local terms energy: -420.845768 where: bonds (distance) C4'-P energy: -72.623 bonds (distance) P-C4' energy: -83.580 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -66.248 tors. eta vs tors. theta energy: -116.664 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1318.332057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.332057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.092604 (E_RNA) where: Base-Base interactions energy: -946.946 where: short stacking energy: -383.371 Base-Backbone interact. energy: 2.882 local terms energy: -383.028177 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -91.981 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -104.822 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1272.650612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.650612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.013823 (E_RNA) where: Base-Base interactions energy: -902.261 where: short stacking energy: -353.796 Base-Backbone interact. energy: -2.265 local terms energy: -374.487748 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -102.046 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1179.546631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.546631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.381526 (E_RNA) where: Base-Base interactions energy: -866.181 where: short stacking energy: -347.171 Base-Backbone interact. energy: 6.122 local terms energy: -332.322518 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1142.194802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.194802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.507096 (E_RNA) where: Base-Base interactions energy: -818.587 where: short stacking energy: -329.419 Base-Backbone interact. energy: 15.197 local terms energy: -347.117783 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -85.165 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: 8.312 (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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1637.394691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.394691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.318617 (E_RNA) where: Base-Base interactions energy: -1175.628 where: short stacking energy: -478.538 Base-Backbone interact. energy: -2.446 local terms energy: -460.244408 where: bonds (distance) C4'-P energy: -89.425 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -92.878 flat angles P-C4'-P energy: -60.096 tors. eta vs tors. theta energy: -138.221 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1595.869377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.869377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.402431 (E_RNA) where: Base-Base interactions energy: -1125.219 where: short stacking energy: -480.576 Base-Backbone interact. energy: 3.373 local terms energy: -475.556225 where: bonds (distance) C4'-P energy: -87.736 bonds (distance) P-C4' energy: -85.401 flat angles C4'-P-C4' energy: -99.401 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -139.390 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1557.695942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.695942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.865405 (E_RNA) where: Base-Base interactions energy: -1110.143 where: short stacking energy: -448.876 Base-Backbone interact. energy: -0.721 local terms energy: -448.001340 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -78.245 flat angles C4'-P-C4' energy: -98.395 flat angles P-C4'-P energy: -65.190 tors. eta vs tors. theta energy: -130.132 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1529.552544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.552544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.662200 (E_RNA) where: Base-Base interactions energy: -1081.371 where: short stacking energy: -443.652 Base-Backbone interact. energy: -3.113 local terms energy: -446.177377 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -83.771 flat angles C4'-P-C4' energy: -96.341 flat angles P-C4'-P energy: -68.549 tors. eta vs tors. theta energy: -134.817 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: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1396.385908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.385908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.425230 (E_RNA) where: Base-Base interactions energy: -980.062 where: short stacking energy: -392.337 Base-Backbone interact. energy: 2.507 local terms energy: -426.870636 where: bonds (distance) C4'-P energy: -66.278 bonds (distance) P-C4' energy: -82.506 flat angles C4'-P-C4' energy: -97.498 flat angles P-C4'-P energy: -66.481 tors. eta vs tors. theta energy: -114.107 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1345.161616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.161616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.847058 (E_RNA) where: Base-Base interactions energy: -964.403 where: short stacking energy: -416.878 Base-Backbone interact. energy: -2.613 local terms energy: -383.830947 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -99.829 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -107.685 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: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1327.749506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.749506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.439878 (E_RNA) where: Base-Base interactions energy: -965.941 where: short stacking energy: -382.669 Base-Backbone interact. energy: 1.744 local terms energy: -371.242419 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -69.682 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -59.770 tors. eta vs tors. theta energy: -101.373 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1284.213831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.213831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.896807 (E_RNA) where: Base-Base interactions energy: -912.634 where: short stacking energy: -386.067 Base-Backbone interact. energy: -1.244 local terms energy: -377.019061 where: bonds (distance) C4'-P energy: -69.493 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -105.321 Dist. restrs. and SS energy: 6.683 (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: 360 Temperature: 1.300000 Total energy: -1191.638907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.638907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.512507 (E_RNA) where: Base-Base interactions energy: -854.049 where: short stacking energy: -335.901 Base-Backbone interact. energy: 5.379 local terms energy: -356.842312 where: bonds (distance) C4'-P energy: -71.937 bonds (distance) P-C4' energy: -76.127 flat angles C4'-P-C4' energy: -82.523 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: 13.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1111.383195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.383195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.249831 (E_RNA) where: Base-Base interactions energy: -804.577 where: short stacking energy: -330.402 Base-Backbone interact. energy: -2.620 local terms energy: -327.053215 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -76.298 flat angles C4'-P-C4' energy: -67.508 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -85.671 Dist. restrs. and SS energy: 22.867 (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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1629.613914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.613914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.483575 (E_RNA) where: Base-Base interactions energy: -1145.409 where: short stacking energy: -483.315 Base-Backbone interact. energy: -0.355 local terms energy: -485.719425 where: bonds (distance) C4'-P energy: -86.021 bonds (distance) P-C4' energy: -86.840 flat angles C4'-P-C4' energy: -98.008 flat angles P-C4'-P energy: -74.695 tors. eta vs tors. theta energy: -140.155 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1584.460845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.460845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.616980 (E_RNA) where: Base-Base interactions energy: -1093.641 where: short stacking energy: -458.341 Base-Backbone interact. energy: 0.235 local terms energy: -492.210265 where: bonds (distance) C4'-P energy: -96.345 bonds (distance) P-C4' energy: -73.411 flat angles C4'-P-C4' energy: -101.732 flat angles P-C4'-P energy: -74.348 tors. eta vs tors. theta energy: -146.374 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1564.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.054906 (E_RNA) where: Base-Base interactions energy: -1118.430 where: short stacking energy: -454.120 Base-Backbone interact. energy: -2.294 local terms energy: -445.330240 where: bonds (distance) C4'-P energy: -77.564 bonds (distance) P-C4' energy: -77.627 flat angles C4'-P-C4' energy: -93.037 flat angles P-C4'-P energy: -63.461 tors. eta vs tors. theta energy: -133.640 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1532.236919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.236919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.353447 (E_RNA) where: Base-Base interactions energy: -1082.311 where: short stacking energy: -444.696 Base-Backbone interact. energy: 2.431 local terms energy: -453.473415 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -74.140 flat angles C4'-P-C4' energy: -92.701 flat angles P-C4'-P energy: -70.930 tors. eta vs tors. theta energy: -138.296 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1423.953864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.953864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.381473 (E_RNA) where: Base-Base interactions energy: -999.370 where: short stacking energy: -409.096 Base-Backbone interact. energy: -3.089 local terms energy: -424.922164 where: bonds (distance) C4'-P energy: -78.069 bonds (distance) P-C4' energy: -76.693 flat angles C4'-P-C4' energy: -93.325 flat angles P-C4'-P energy: -58.687 tors. eta vs tors. theta energy: -118.150 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1362.250750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.250750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.250978 (E_RNA) where: Base-Base interactions energy: -988.017 where: short stacking energy: -392.774 Base-Backbone interact. energy: 5.648 local terms energy: -387.881994 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -84.423 flat angles C4'-P-C4' energy: -84.678 flat angles P-C4'-P energy: -56.979 tors. eta vs tors. theta energy: -108.975 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1302.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.758911 (E_RNA) where: Base-Base interactions energy: -931.675 where: short stacking energy: -379.095 Base-Backbone interact. energy: -0.033 local terms energy: -376.050500 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -69.724 flat angles C4'-P-C4' energy: -90.833 flat angles P-C4'-P energy: -53.062 tors. eta vs tors. theta energy: -101.356 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1276.824621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.824621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.847720 (E_RNA) where: Base-Base interactions energy: -928.300 where: short stacking energy: -371.657 Base-Backbone interact. energy: -2.232 local terms energy: -356.315605 where: bonds (distance) C4'-P energy: -71.718 bonds (distance) P-C4' energy: -75.207 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -104.021 Dist. restrs. and SS energy: 10.023 (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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1201.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.889591 (E_RNA) where: Base-Base interactions energy: -867.855 where: short stacking energy: -338.648 Base-Backbone interact. energy: 1.006 local terms energy: -348.040103 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: 13.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1077.087353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.087353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.262088 (E_RNA) where: Base-Base interactions energy: -795.985 where: short stacking energy: -327.624 Base-Backbone interact. energy: 1.807 local terms energy: -318.083943 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -81.320 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: 35.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1627.661901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.661901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.245794 (E_RNA) where: Base-Base interactions energy: -1128.261 where: short stacking energy: -474.922 Base-Backbone interact. energy: -0.800 local terms energy: -499.184811 where: bonds (distance) C4'-P energy: -92.253 bonds (distance) P-C4' energy: -90.010 flat angles C4'-P-C4' energy: -98.521 flat angles P-C4'-P energy: -72.094 tors. eta vs tors. theta energy: -146.307 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1611.877038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.501790 (E_RNA) where: Base-Base interactions energy: -1143.353 where: short stacking energy: -474.416 Base-Backbone interact. energy: 1.008 local terms energy: -472.155926 where: bonds (distance) C4'-P energy: -82.452 bonds (distance) P-C4' energy: -83.971 flat angles C4'-P-C4' energy: -95.753 flat angles P-C4'-P energy: -72.974 tors. eta vs tors. theta energy: -137.006 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1557.633727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.633727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.046302 (E_RNA) where: Base-Base interactions energy: -1104.939 where: short stacking energy: -464.775 Base-Backbone interact. energy: 1.379 local terms energy: -455.485677 where: bonds (distance) C4'-P energy: -76.226 bonds (distance) P-C4' energy: -85.911 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -67.813 tors. eta vs tors. theta energy: -141.226 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1516.129251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.129251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.028594 (E_RNA) where: Base-Base interactions energy: -1090.647 where: short stacking energy: -428.435 Base-Backbone interact. energy: 0.137 local terms energy: -427.518897 where: bonds (distance) C4'-P energy: -74.407 bonds (distance) P-C4' energy: -90.376 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -134.823 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. 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: -1439.409311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.409311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.459285 (E_RNA) where: Base-Base interactions energy: -1021.081 where: short stacking energy: -420.381 Base-Backbone interact. energy: 4.023 local terms energy: -426.402076 where: bonds (distance) C4'-P energy: -78.564 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -96.653 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -120.761 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1372.300364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.300364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.031010 (E_RNA) where: Base-Base interactions energy: -980.134 where: short stacking energy: -403.392 Base-Backbone interact. energy: 4.315 local terms energy: -404.211886 where: bonds (distance) C4'-P energy: -77.739 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -92.050 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -105.014 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1354.224157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.224157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.550324 (E_RNA) where: Base-Base interactions energy: -972.734 where: short stacking energy: -393.082 Base-Backbone interact. energy: 4.100 local terms energy: -390.916318 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -79.664 flat angles C4'-P-C4' energy: -77.338 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -109.905 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1252.218094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.218094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.594711 (E_RNA) where: Base-Base interactions energy: -910.320 where: short stacking energy: -380.542 Base-Backbone interact. energy: -4.256 local terms energy: -350.018424 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -75.620 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -108.492 Dist. restrs. and SS energy: 12.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1154.853771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.853771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.674317 (E_RNA) where: Base-Base interactions energy: -827.173 where: short stacking energy: -330.155 Base-Backbone interact. energy: 0.307 local terms energy: -345.808564 where: bonds (distance) C4'-P energy: -68.665 bonds (distance) P-C4' energy: -70.190 flat angles C4'-P-C4' energy: -76.838 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -86.264 Dist. restrs. and SS energy: 17.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1198.761824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.761824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.307500 (E_RNA) where: Base-Base interactions energy: -865.510 where: short stacking energy: -361.294 Base-Backbone interact. energy: 1.409 local terms energy: -351.206726 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -76.452 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -91.601 Dist. restrs. and SS energy: 16.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1627.925798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.925798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.678244 (E_RNA) where: Base-Base interactions energy: -1150.332 where: short stacking energy: -489.896 Base-Backbone interact. energy: -1.559 local terms energy: -476.787238 where: bonds (distance) C4'-P energy: -73.190 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -107.739 flat angles P-C4'-P energy: -71.942 tors. eta vs tors. theta energy: -146.462 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1632.556809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.556809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.020895 (E_RNA) where: Base-Base interactions energy: -1145.533 where: short stacking energy: -480.986 Base-Backbone interact. energy: -1.206 local terms energy: -487.281355 where: bonds (distance) C4'-P energy: -86.472 bonds (distance) P-C4' energy: -86.350 flat angles C4'-P-C4' energy: -108.504 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -144.155 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1570.231596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.231596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.855051 (E_RNA) where: Base-Base interactions energy: -1113.036 where: short stacking energy: -453.816 Base-Backbone interact. energy: -0.845 local terms energy: -456.973634 where: bonds (distance) C4'-P energy: -80.764 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -99.145 flat angles P-C4'-P energy: -62.575 tors. eta vs tors. theta energy: -131.735 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1516.991547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.991547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.816173 (E_RNA) where: Base-Base interactions energy: -1073.014 where: short stacking energy: -448.397 Base-Backbone interact. energy: -5.163 local terms energy: -440.638643 where: bonds (distance) C4'-P energy: -73.067 bonds (distance) P-C4' energy: -80.618 flat angles C4'-P-C4' energy: -97.573 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -140.701 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: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1431.624051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.624051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.852586 (E_RNA) where: Base-Base interactions energy: -1004.627 where: short stacking energy: -397.902 Base-Backbone interact. energy: -1.041 local terms energy: -433.184939 where: bonds (distance) C4'-P energy: -71.865 bonds (distance) P-C4' energy: -81.104 flat angles C4'-P-C4' energy: -90.551 flat angles P-C4'-P energy: -67.437 tors. eta vs tors. theta energy: -122.227 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1349.454036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.454036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.712783 (E_RNA) where: Base-Base interactions energy: -957.076 where: short stacking energy: -393.681 Base-Backbone interact. energy: 4.799 local terms energy: -402.436532 where: bonds (distance) C4'-P energy: -69.910 bonds (distance) P-C4' energy: -81.389 flat angles C4'-P-C4' energy: -79.333 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -112.564 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1335.976238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.976238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.636163 (E_RNA) where: Base-Base interactions energy: -974.424 where: short stacking energy: -394.736 Base-Backbone interact. energy: 0.649 local terms energy: -367.861279 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -54.527 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: 5.660 (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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1287.782913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.546612 (E_RNA) where: Base-Base interactions energy: -899.454 where: short stacking energy: -359.370 Base-Backbone interact. energy: -0.082 local terms energy: -398.010199 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -78.505 flat angles C4'-P-C4' energy: -85.628 flat angles P-C4'-P energy: -63.398 tors. eta vs tors. theta energy: -101.701 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1169.461718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.461718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.974986 (E_RNA) where: Base-Base interactions energy: -837.618 where: short stacking energy: -340.530 Base-Backbone interact. energy: -1.033 local terms energy: -341.323928 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -90.898 Dist. restrs. and SS energy: 10.513 (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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1156.717065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.717065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.576962 (E_RNA) where: Base-Base interactions energy: -835.706 where: short stacking energy: -331.075 Base-Backbone interact. energy: 11.772 local terms energy: -341.642906 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -71.546 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -84.305 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1628.304916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.304916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.375650 (E_RNA) where: Base-Base interactions energy: -1135.718 where: short stacking energy: -471.844 Base-Backbone interact. energy: -0.356 local terms energy: -493.301742 where: bonds (distance) C4'-P energy: -85.230 bonds (distance) P-C4' energy: -86.900 flat angles C4'-P-C4' energy: -102.235 flat angles P-C4'-P energy: -73.274 tors. eta vs tors. theta energy: -145.662 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1600.226793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.226793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.460197 (E_RNA) where: Base-Base interactions energy: -1144.596 where: short stacking energy: -474.160 Base-Backbone interact. energy: 1.323 local terms energy: -458.187627 where: bonds (distance) C4'-P energy: -80.055 bonds (distance) P-C4' energy: -72.938 flat angles C4'-P-C4' energy: -94.296 flat angles P-C4'-P energy: -67.430 tors. eta vs tors. theta energy: -143.468 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1546.238348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.238348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.716381 (E_RNA) where: Base-Base interactions energy: -1118.781 where: short stacking energy: -460.245 Base-Backbone interact. energy: 1.079 local terms energy: -430.013643 where: bonds (distance) C4'-P energy: -69.969 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -87.546 flat angles P-C4'-P energy: -66.427 tors. eta vs tors. theta energy: -136.518 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1530.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.052815 (E_RNA) where: Base-Base interactions energy: -1086.171 where: short stacking energy: -464.232 Base-Backbone interact. energy: -1.336 local terms energy: -443.546016 where: bonds (distance) C4'-P energy: -70.516 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -99.406 flat angles P-C4'-P energy: -71.076 tors. eta vs tors. theta energy: -136.989 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1423.219227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.219227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.739986 (E_RNA) where: Base-Base interactions energy: -1028.354 where: short stacking energy: -412.485 Base-Backbone interact. energy: 1.127 local terms energy: -400.512690 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -73.004 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -114.245 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1351.123388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.123388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.859345 (E_RNA) where: Base-Base interactions energy: -973.141 where: short stacking energy: -394.177 Base-Backbone interact. energy: 6.322 local terms energy: -391.040393 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -103.903 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1274.202854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.202854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.494254 (E_RNA) where: Base-Base interactions energy: -929.033 where: short stacking energy: -385.010 Base-Backbone interact. energy: -2.741 local terms energy: -351.720671 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -86.234 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -100.906 Dist. restrs. and SS energy: 9.291 (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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1295.412785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.412785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.529517 (E_RNA) where: Base-Base interactions energy: -921.560 where: short stacking energy: -372.659 Base-Backbone interact. energy: 0.098 local terms energy: -380.067572 where: bonds (distance) C4'-P energy: -74.870 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -80.038 flat angles P-C4'-P energy: -60.403 tors. eta vs tors. theta energy: -103.572 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1198.042799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.042799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.982335 (E_RNA) where: Base-Base interactions energy: -862.026 where: short stacking energy: -363.802 Base-Backbone interact. energy: -2.785 local terms energy: -352.170949 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -92.552 Dist. restrs. and SS energy: 18.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1100.211085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.211085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.098210 (E_RNA) where: Base-Base interactions energy: -815.278 where: short stacking energy: -325.913 Base-Backbone interact. energy: 3.331 local terms energy: -309.151712 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: 20.887 (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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1658.844470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.347102 (E_RNA) where: Base-Base interactions energy: -1160.733 where: short stacking energy: -486.503 Base-Backbone interact. energy: 0.735 local terms energy: -499.348861 where: bonds (distance) C4'-P energy: -87.081 bonds (distance) P-C4' energy: -95.248 flat angles C4'-P-C4' energy: -105.268 flat angles P-C4'-P energy: -68.172 tors. eta vs tors. theta energy: -143.580 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1614.595033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.595033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.159936 (E_RNA) where: Base-Base interactions energy: -1145.590 where: short stacking energy: -474.382 Base-Backbone interact. energy: -1.221 local terms energy: -468.348994 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -88.020 flat angles C4'-P-C4' energy: -91.847 flat angles P-C4'-P energy: -70.312 tors. eta vs tors. theta energy: -142.421 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1574.342780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.342780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.241581 (E_RNA) where: Base-Base interactions energy: -1134.749 where: short stacking energy: -460.618 Base-Backbone interact. energy: -1.605 local terms energy: -438.886944 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -132.709 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1517.855935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.855935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.347084 (E_RNA) where: Base-Base interactions energy: -1080.151 where: short stacking energy: -436.683 Base-Backbone interact. energy: 0.168 local terms energy: -438.363676 where: bonds (distance) C4'-P energy: -77.971 bonds (distance) P-C4' energy: -82.115 flat angles C4'-P-C4' energy: -91.034 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -132.383 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1437.867379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.867379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.956431 (E_RNA) where: Base-Base interactions energy: -1015.790 where: short stacking energy: -412.601 Base-Backbone interact. energy: 3.346 local terms energy: -432.513178 where: bonds (distance) C4'-P energy: -78.147 bonds (distance) P-C4' energy: -82.304 flat angles C4'-P-C4' energy: -93.511 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -121.652 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1297.784236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.784236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.863048 (E_RNA) where: Base-Base interactions energy: -914.203 where: short stacking energy: -382.012 Base-Backbone interact. energy: 0.087 local terms energy: -395.747848 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -83.957 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -98.669 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1335.541427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.541427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.539168 (E_RNA) where: Base-Base interactions energy: -948.025 where: short stacking energy: -371.128 Base-Backbone interact. energy: 4.536 local terms energy: -402.050207 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -80.834 flat angles C4'-P-C4' energy: -93.772 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -103.412 Dist. restrs. and SS energy: 9.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1263.210788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.210788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.479212 (E_RNA) where: Base-Base interactions energy: -912.752 where: short stacking energy: -364.973 Base-Backbone interact. energy: -2.198 local terms energy: -356.529060 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -83.612 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -94.943 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1206.000157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.000157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.486985 (E_RNA) where: Base-Base interactions energy: -873.766 where: short stacking energy: -359.842 Base-Backbone interact. energy: 7.587 local terms energy: -358.307172 where: bonds (distance) C4'-P energy: -70.924 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -102.322 Dist. restrs. and SS energy: 18.487 (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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1116.762450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.762450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.147583 (E_RNA) where: Base-Base interactions energy: -790.689 where: short stacking energy: -320.927 Base-Backbone interact. energy: 4.104 local terms energy: -350.562155 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -60.086 tors. eta vs tors. theta energy: -85.639 Dist. restrs. and SS energy: 20.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1635.131856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.131856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.782164 (E_RNA) where: Base-Base interactions energy: -1142.802 where: short stacking energy: -495.005 Base-Backbone interact. energy: -0.752 local terms energy: -492.228950 where: bonds (distance) C4'-P energy: -84.797 bonds (distance) P-C4' energy: -89.295 flat angles C4'-P-C4' energy: -103.078 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -148.664 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1605.999917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.999917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.275833 (E_RNA) where: Base-Base interactions energy: -1132.755 where: short stacking energy: -478.075 Base-Backbone interact. energy: -3.103 local terms energy: -471.417833 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -84.575 flat angles C4'-P-C4' energy: -101.307 flat angles P-C4'-P energy: -66.916 tors. eta vs tors. theta energy: -142.783 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1558.197303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.197303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.185604 (E_RNA) where: Base-Base interactions energy: -1116.159 where: short stacking energy: -444.754 Base-Backbone interact. energy: -1.709 local terms energy: -441.317758 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -73.820 flat angles C4'-P-C4' energy: -95.466 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -138.436 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1479.992839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.992839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.270186 (E_RNA) where: Base-Base interactions energy: -1069.915 where: short stacking energy: -443.735 Base-Backbone interact. energy: -0.913 local terms energy: -410.442896 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -74.666 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -56.596 tors. eta vs tors. theta energy: -123.236 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1386.684548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.684548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.032923 (E_RNA) where: Base-Base interactions energy: -996.811 where: short stacking energy: -400.035 Base-Backbone interact. energy: 3.637 local terms energy: -398.859489 where: bonds (distance) C4'-P energy: -64.550 bonds (distance) P-C4' energy: -85.987 flat angles C4'-P-C4' energy: -85.812 flat angles P-C4'-P energy: -50.430 tors. eta vs tors. theta energy: -112.080 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1330.578986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.578986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.116036 (E_RNA) where: Base-Base interactions energy: -931.118 where: short stacking energy: -390.305 Base-Backbone interact. energy: -1.018 local terms energy: -403.980078 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -64.424 tors. eta vs tors. theta energy: -105.512 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1308.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.861821 (E_RNA) where: Base-Base interactions energy: -951.020 where: short stacking energy: -367.389 Base-Backbone interact. energy: 0.211 local terms energy: -362.052876 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -98.339 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1298.555422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.555422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.167071 (E_RNA) where: Base-Base interactions energy: -948.385 where: short stacking energy: -385.430 Base-Backbone interact. energy: 2.056 local terms energy: -359.837835 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -86.776 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -100.065 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1160.092991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.092991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.222208 (E_RNA) where: Base-Base interactions energy: -831.803 where: short stacking energy: -352.252 Base-Backbone interact. energy: 1.048 local terms energy: -339.467131 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -64.880 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -95.050 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1121.916042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.916042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.378647 (E_RNA) where: Base-Base interactions energy: -809.366 where: short stacking energy: -333.166 Base-Backbone interact. energy: -0.131 local terms energy: -332.881112 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -71.966 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -88.726 Dist. restrs. and SS energy: 20.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1615.992353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.992353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.134916 (E_RNA) where: Base-Base interactions energy: -1143.784 where: short stacking energy: -483.875 Base-Backbone interact. energy: 2.610 local terms energy: -475.961451 where: bonds (distance) C4'-P energy: -77.609 bonds (distance) P-C4' energy: -89.693 flat angles C4'-P-C4' energy: -99.781 flat angles P-C4'-P energy: -67.078 tors. eta vs tors. theta energy: -141.800 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: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1599.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.305138 (E_RNA) where: Base-Base interactions energy: -1135.356 where: short stacking energy: -494.998 Base-Backbone interact. energy: -1.278 local terms energy: -464.671108 where: bonds (distance) C4'-P energy: -81.392 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -93.140 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -147.823 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1547.779589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.779589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.253306 (E_RNA) where: Base-Base interactions energy: -1126.481 where: short stacking energy: -463.984 Base-Backbone interact. energy: 0.206 local terms energy: -422.978327 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -78.177 flat angles C4'-P-C4' energy: -88.280 flat angles P-C4'-P energy: -62.411 tors. eta vs tors. theta energy: -127.922 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1512.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.913089 (E_RNA) where: Base-Base interactions energy: -1071.051 where: short stacking energy: -437.037 Base-Backbone interact. energy: -1.627 local terms energy: -443.235110 where: bonds (distance) C4'-P energy: -81.562 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -65.795 tors. eta vs tors. theta energy: -124.682 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1411.214201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.913288 (E_RNA) where: Base-Base interactions energy: -999.936 where: short stacking energy: -419.084 Base-Backbone interact. energy: 1.377 local terms energy: -417.355170 where: bonds (distance) C4'-P energy: -86.085 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -107.568 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1349.684202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.684202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.489399 (E_RNA) where: Base-Base interactions energy: -965.327 where: short stacking energy: -396.176 Base-Backbone interact. energy: 3.415 local terms energy: -390.576940 where: bonds (distance) C4'-P energy: -66.236 bonds (distance) P-C4' energy: -80.969 flat angles C4'-P-C4' energy: -85.779 flat angles P-C4'-P energy: -52.694 tors. eta vs tors. theta energy: -104.898 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1278.533336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.533336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.067620 (E_RNA) where: Base-Base interactions energy: -916.022 where: short stacking energy: -371.611 Base-Backbone interact. energy: 1.642 local terms energy: -375.687465 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -92.341 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -104.266 Dist. restrs. and SS energy: 11.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1277.099718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.099718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.500417 (E_RNA) where: Base-Base interactions energy: -902.615 where: short stacking energy: -366.079 Base-Backbone interact. energy: 0.568 local terms energy: -381.452840 where: bonds (distance) C4'-P energy: -60.373 bonds (distance) P-C4' energy: -80.956 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -57.720 tors. eta vs tors. theta energy: -103.884 Dist. restrs. and SS energy: 6.401 (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: 367 Temperature: 1.300000 Total energy: -1178.176211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.617391 (E_RNA) where: Base-Base interactions energy: -847.527 where: short stacking energy: -332.509 Base-Backbone interact. energy: -2.388 local terms energy: -336.702479 where: bonds (distance) C4'-P energy: -74.982 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -89.592 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1069.575743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.575743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.792618 (E_RNA) where: Base-Base interactions energy: -776.734 where: short stacking energy: -298.075 Base-Backbone interact. energy: -2.336 local terms energy: -316.722538 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -76.841 Dist. restrs. and SS energy: 26.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1623.832147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.832147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.351849 (E_RNA) where: Base-Base interactions energy: -1146.358 where: short stacking energy: -498.284 Base-Backbone interact. energy: -0.883 local terms energy: -478.110752 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -89.976 flat angles C4'-P-C4' energy: -103.311 flat angles P-C4'-P energy: -66.344 tors. eta vs tors. theta energy: -141.955 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1613.681882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.681882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.530118 (E_RNA) where: Base-Base interactions energy: -1149.190 where: short stacking energy: -482.576 Base-Backbone interact. energy: 1.755 local terms energy: -467.095368 where: bonds (distance) C4'-P energy: -76.702 bonds (distance) P-C4' energy: -78.163 flat angles C4'-P-C4' energy: -93.465 flat angles P-C4'-P energy: -73.595 tors. eta vs tors. theta energy: -145.170 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1552.287618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.287618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.029647 (E_RNA) where: Base-Base interactions energy: -1103.822 where: short stacking energy: -454.990 Base-Backbone interact. energy: 0.774 local terms energy: -450.981394 where: bonds (distance) C4'-P energy: -82.955 bonds (distance) P-C4' energy: -84.360 flat angles C4'-P-C4' energy: -86.415 flat angles P-C4'-P energy: -64.476 tors. eta vs tors. theta energy: -132.777 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1484.670613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.670613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.805315 (E_RNA) where: Base-Base interactions energy: -1060.322 where: short stacking energy: -437.287 Base-Backbone interact. energy: -0.288 local terms energy: -426.195252 where: bonds (distance) C4'-P energy: -72.794 bonds (distance) P-C4' energy: -81.075 flat angles C4'-P-C4' energy: -92.173 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -122.167 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1403.786412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.786412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.573889 (E_RNA) where: Base-Base interactions energy: -999.003 where: short stacking energy: -413.032 Base-Backbone interact. energy: -0.755 local terms energy: -409.815624 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -83.497 flat angles C4'-P-C4' energy: -92.751 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -115.230 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1345.183404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.183404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.306393 (E_RNA) where: Base-Base interactions energy: -973.608 where: short stacking energy: -393.153 Base-Backbone interact. energy: -1.167 local terms energy: -374.530793 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -70.196 flat angles C4'-P-C4' energy: -76.977 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -95.336 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1312.919413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.919413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.164943 (E_RNA) where: Base-Base interactions energy: -961.476 where: short stacking energy: -398.368 Base-Backbone interact. energy: -1.156 local terms energy: -365.533072 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -100.549 Dist. restrs. and SS energy: 15.246 (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: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1252.990509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.990509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.671575 (E_RNA) where: Base-Base interactions energy: -900.845 where: short stacking energy: -351.276 Base-Backbone interact. energy: 4.686 local terms energy: -365.512577 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -82.840 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -98.699 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1214.905680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.905680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.096598 (E_RNA) where: Base-Base interactions energy: -891.783 where: short stacking energy: -353.276 Base-Backbone interact. energy: 3.065 local terms energy: -339.378637 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -76.107 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -99.630 Dist. restrs. and SS energy: 13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1111.073357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.073357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.784255 (E_RNA) where: Base-Base interactions energy: -791.679 where: short stacking energy: -308.999 Base-Backbone interact. energy: -1.273 local terms energy: -335.832010 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -85.673 Dist. restrs. and SS energy: 17.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1618.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.532337 (E_RNA) where: Base-Base interactions energy: -1127.941 where: short stacking energy: -477.135 Base-Backbone interact. energy: 1.717 local terms energy: -494.307868 where: bonds (distance) C4'-P energy: -88.952 bonds (distance) P-C4' energy: -89.553 flat angles C4'-P-C4' energy: -99.600 flat angles P-C4'-P energy: -74.197 tors. eta vs tors. theta energy: -142.005 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1609.626779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.626779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.608879 (E_RNA) where: Base-Base interactions energy: -1139.785 where: short stacking energy: -464.196 Base-Backbone interact. energy: -0.685 local terms energy: -470.139028 where: bonds (distance) C4'-P energy: -84.262 bonds (distance) P-C4' energy: -83.642 flat angles C4'-P-C4' energy: -102.034 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -133.615 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1537.244639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.244639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.090390 (E_RNA) where: Base-Base interactions energy: -1107.643 where: short stacking energy: -444.852 Base-Backbone interact. energy: 4.433 local terms energy: -434.879701 where: bonds (distance) C4'-P energy: -80.535 bonds (distance) P-C4' energy: -73.017 flat angles C4'-P-C4' energy: -94.382 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -124.480 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1442.024751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.024751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.396953 (E_RNA) where: Base-Base interactions energy: -1020.184 where: short stacking energy: -430.110 Base-Backbone interact. energy: -0.049 local terms energy: -429.164421 where: bonds (distance) C4'-P energy: -83.400 bonds (distance) P-C4' energy: -81.416 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -56.447 tors. eta vs tors. theta energy: -121.536 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1470.309637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.309637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.350877 (E_RNA) where: Base-Base interactions energy: -1029.213 where: short stacking energy: -417.769 Base-Backbone interact. energy: -2.515 local terms energy: -440.622810 where: bonds (distance) C4'-P energy: -74.985 bonds (distance) P-C4' energy: -87.289 flat angles C4'-P-C4' energy: -94.464 flat angles P-C4'-P energy: -64.795 tors. eta vs tors. theta energy: -119.089 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1318.423849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.423849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.202919 (E_RNA) where: Base-Base interactions energy: -943.074 where: short stacking energy: -368.790 Base-Backbone interact. energy: -1.491 local terms energy: -379.637201 where: bonds (distance) C4'-P energy: -73.520 bonds (distance) P-C4' energy: -76.225 flat angles C4'-P-C4' energy: -88.868 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -94.033 Dist. restrs. and SS energy: 5.779 (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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1297.949089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.949089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.849025 (E_RNA) where: Base-Base interactions energy: -931.961 where: short stacking energy: -368.468 Base-Backbone interact. energy: 1.735 local terms energy: -377.622735 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -85.895 flat angles C4'-P-C4' energy: -81.426 flat angles P-C4'-P energy: -58.900 tors. eta vs tors. theta energy: -99.624 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1216.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.107601 (E_RNA) where: Base-Base interactions energy: -861.323 where: short stacking energy: -359.627 Base-Backbone interact. energy: -0.397 local terms energy: -369.387787 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -81.695 flat angles C4'-P-C4' energy: -71.757 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -98.916 Dist. restrs. and SS energy: 14.934 (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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1183.815107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.815107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.223906 (E_RNA) where: Base-Base interactions energy: -867.614 where: short stacking energy: -347.472 Base-Backbone interact. energy: 2.729 local terms energy: -330.338934 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -79.646 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1135.634850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.634850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.623480 (E_RNA) where: Base-Base interactions energy: -812.945 where: short stacking energy: -333.637 Base-Backbone interact. energy: 1.263 local terms energy: -342.941589 where: bonds (distance) C4'-P energy: -66.976 bonds (distance) P-C4' energy: -77.218 flat angles C4'-P-C4' energy: -74.554 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: 18.989 (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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1628.145636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.145636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.662734 (E_RNA) where: Base-Base interactions energy: -1144.059 where: short stacking energy: -483.500 Base-Backbone interact. energy: -1.700 local terms energy: -483.903950 where: bonds (distance) C4'-P energy: -80.505 bonds (distance) P-C4' energy: -93.637 flat angles C4'-P-C4' energy: -96.960 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -141.498 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1600.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.764448 (E_RNA) where: Base-Base interactions energy: -1134.658 where: short stacking energy: -454.401 Base-Backbone interact. energy: -0.105 local terms energy: -466.001650 where: bonds (distance) C4'-P energy: -83.126 bonds (distance) P-C4' energy: -79.194 flat angles C4'-P-C4' energy: -100.988 flat angles P-C4'-P energy: -65.509 tors. eta vs tors. theta energy: -137.185 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: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1546.073905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.073905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.815200 (E_RNA) where: Base-Base interactions energy: -1113.208 where: short stacking energy: -446.613 Base-Backbone interact. energy: 0.075 local terms energy: -433.681552 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -82.807 flat angles C4'-P-C4' energy: -96.965 flat angles P-C4'-P energy: -64.336 tors. eta vs tors. theta energy: -125.686 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1463.127535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.127535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.474603 (E_RNA) where: Base-Base interactions energy: -1038.504 where: short stacking energy: -411.746 Base-Backbone interact. energy: 4.538 local terms energy: -435.508902 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -83.055 flat angles C4'-P-C4' energy: -83.523 flat angles P-C4'-P energy: -73.484 tors. eta vs tors. theta energy: -118.624 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1475.402438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.402438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.092789 (E_RNA) where: Base-Base interactions energy: -1029.300 where: short stacking energy: -431.383 Base-Backbone interact. energy: -2.491 local terms energy: -445.301998 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -99.092 flat angles P-C4'-P energy: -66.498 tors. eta vs tors. theta energy: -135.719 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1371.772533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.772533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.471747 (E_RNA) where: Base-Base interactions energy: -981.873 where: short stacking energy: -394.981 Base-Backbone interact. energy: 3.142 local terms energy: -395.740312 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -92.953 flat angles P-C4'-P energy: -58.607 tors. eta vs tors. theta energy: -108.594 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1265.016078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.016078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.008628 (E_RNA) where: Base-Base interactions energy: -900.410 where: short stacking energy: -350.757 Base-Backbone interact. energy: -1.161 local terms energy: -375.437547 where: bonds (distance) C4'-P energy: -68.971 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -87.325 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -95.873 Dist. restrs. and SS energy: 11.993 (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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1251.774893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.774893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.633680 (E_RNA) where: Base-Base interactions energy: -903.892 where: short stacking energy: -360.520 Base-Backbone interact. energy: 2.995 local terms energy: -359.737248 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -73.740 flat angles C4'-P-C4' energy: -75.476 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: 8.859 (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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1208.072424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.072424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.846193 (E_RNA) where: Base-Base interactions energy: -892.155 where: short stacking energy: -366.575 Base-Backbone interact. energy: -1.716 local terms energy: -333.974233 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 19.774 (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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1112.327828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.327828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.595954 (E_RNA) where: Base-Base interactions energy: -796.313 where: short stacking energy: -314.148 Base-Backbone interact. energy: -2.333 local terms energy: -336.950021 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -81.432 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -81.102 Dist. restrs. and SS energy: 23.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1635.681279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.681279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.533630 (E_RNA) where: Base-Base interactions energy: -1143.077 where: short stacking energy: -460.966 Base-Backbone interact. energy: -0.163 local terms energy: -493.293549 where: bonds (distance) C4'-P energy: -87.319 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -104.434 flat angles P-C4'-P energy: -74.666 tors. eta vs tors. theta energy: -142.075 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1589.487432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.487432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.984857 (E_RNA) where: Base-Base interactions energy: -1127.567 where: short stacking energy: -465.666 Base-Backbone interact. energy: 0.325 local terms energy: -463.742500 where: bonds (distance) C4'-P energy: -79.997 bonds (distance) P-C4' energy: -85.879 flat angles C4'-P-C4' energy: -86.973 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: -142.233 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1575.264305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.264305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.028806 (E_RNA) where: Base-Base interactions energy: -1122.484 where: short stacking energy: -450.326 Base-Backbone interact. energy: -1.530 local terms energy: -452.014819 where: bonds (distance) C4'-P energy: -88.505 bonds (distance) P-C4' energy: -78.906 flat angles C4'-P-C4' energy: -93.106 flat angles P-C4'-P energy: -58.494 tors. eta vs tors. theta energy: -133.004 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: 371 Temperature: 1.050000 Total energy: -1441.022866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.022866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.099681 (E_RNA) where: Base-Base interactions energy: -1016.620 where: short stacking energy: -417.265 Base-Backbone interact. energy: -1.521 local terms energy: -427.959034 where: bonds (distance) C4'-P energy: -75.525 bonds (distance) P-C4' energy: -79.214 flat angles C4'-P-C4' energy: -96.271 flat angles P-C4'-P energy: -58.188 tors. eta vs tors. theta energy: -118.761 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1476.054423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.054423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.180788 (E_RNA) where: Base-Base interactions energy: -1064.942 where: short stacking energy: -449.271 Base-Backbone interact. energy: 0.436 local terms energy: -413.675168 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -89.268 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -129.576 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1295.275773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.275773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.452608 (E_RNA) where: Base-Base interactions energy: -921.617 where: short stacking energy: -365.439 Base-Backbone interact. energy: -1.991 local terms energy: -385.844052 where: bonds (distance) C4'-P energy: -76.669 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -89.531 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -103.533 Dist. restrs. and SS energy: 14.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1349.231348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.231348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.979380 (E_RNA) where: Base-Base interactions energy: -961.714 where: short stacking energy: -388.976 Base-Backbone interact. energy: 5.611 local terms energy: -401.876247 where: bonds (distance) C4'-P energy: -84.611 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -87.598 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -107.426 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1264.065628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.065628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.827049 (E_RNA) where: Base-Base interactions energy: -881.433 where: short stacking energy: -361.200 Base-Backbone interact. energy: 0.686 local terms energy: -391.080921 where: bonds (distance) C4'-P energy: -79.206 bonds (distance) P-C4' energy: -75.669 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -103.884 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1185.563299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.563299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.350304 (E_RNA) where: Base-Base interactions energy: -840.387 where: short stacking energy: -357.098 Base-Backbone interact. energy: -2.848 local terms energy: -353.114727 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -71.998 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -97.278 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1105.351353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.351353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.879959 (E_RNA) where: Base-Base interactions energy: -815.596 where: short stacking energy: -348.640 Base-Backbone interact. energy: 7.357 local terms energy: -315.641240 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: 18.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1624.444750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.444750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.276234 (E_RNA) where: Base-Base interactions energy: -1140.460 where: short stacking energy: -476.901 Base-Backbone interact. energy: -0.938 local terms energy: -483.878552 where: bonds (distance) C4'-P energy: -82.099 bonds (distance) P-C4' energy: -89.413 flat angles C4'-P-C4' energy: -96.053 flat angles P-C4'-P energy: -72.561 tors. eta vs tors. theta energy: -143.753 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1592.695075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.695075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.700134 (E_RNA) where: Base-Base interactions energy: -1124.929 where: short stacking energy: -456.199 Base-Backbone interact. energy: -2.195 local terms energy: -466.575925 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -92.728 flat angles C4'-P-C4' energy: -87.241 flat angles P-C4'-P energy: -63.388 tors. eta vs tors. theta energy: -139.072 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1561.804363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.804363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.953399 (E_RNA) where: Base-Base interactions energy: -1116.423 where: short stacking energy: -450.185 Base-Backbone interact. energy: -1.218 local terms energy: -445.311506 where: bonds (distance) C4'-P energy: -83.993 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -93.242 flat angles P-C4'-P energy: -64.612 tors. eta vs tors. theta energy: -126.678 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1449.168422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.168422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.355468 (E_RNA) where: Base-Base interactions energy: -1019.326 where: short stacking energy: -418.774 Base-Backbone interact. energy: -2.520 local terms energy: -435.509054 where: bonds (distance) C4'-P energy: -89.017 bonds (distance) P-C4' energy: -85.998 flat angles C4'-P-C4' energy: -88.505 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -115.932 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1507.059699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.059699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.910973 (E_RNA) where: Base-Base interactions energy: -1070.710 where: short stacking energy: -443.207 Base-Backbone interact. energy: -1.722 local terms energy: -436.478995 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -79.455 flat angles C4'-P-C4' energy: -100.624 flat angles P-C4'-P energy: -60.240 tors. eta vs tors. theta energy: -130.899 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1336.301620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.301620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.936949 (E_RNA) where: Base-Base interactions energy: -935.067 where: short stacking energy: -383.246 Base-Backbone interact. energy: 0.131 local terms energy: -408.000871 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -71.666 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -65.124 tors. eta vs tors. theta energy: -111.249 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1327.286215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.286215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.636207 (E_RNA) where: Base-Base interactions energy: -960.718 where: short stacking energy: -374.690 Base-Backbone interact. energy: 3.880 local terms energy: -378.798768 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -83.002 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -104.622 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: 372 Temperature: 1.250000 Total energy: -1256.928863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.928863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.215859 (E_RNA) where: Base-Base interactions energy: -906.751 where: short stacking energy: -358.111 Base-Backbone interact. energy: -2.249 local terms energy: -355.215879 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -73.919 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -89.763 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1118.328494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.328494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.074518 (E_RNA) where: Base-Base interactions energy: -818.226 where: short stacking energy: -330.078 Base-Backbone interact. energy: 5.053 local terms energy: -325.901888 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -81.718 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: 20.746 (S_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: 372 Temperature: 1.350000 Total energy: -1153.120413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.120413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.682307 (E_RNA) where: Base-Base interactions energy: -812.042 where: short stacking energy: -320.725 Base-Backbone interact. energy: 1.768 local terms energy: -358.409048 where: bonds (distance) C4'-P energy: -70.088 bonds (distance) P-C4' energy: -80.334 flat angles C4'-P-C4' energy: -76.135 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -89.727 Dist. restrs. and SS energy: 15.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1627.355530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.355530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.834994 (E_RNA) where: Base-Base interactions energy: -1153.274 where: short stacking energy: -482.341 Base-Backbone interact. energy: -1.638 local terms energy: -473.922685 where: bonds (distance) C4'-P energy: -80.812 bonds (distance) P-C4' energy: -83.734 flat angles C4'-P-C4' energy: -99.842 flat angles P-C4'-P energy: -66.440 tors. eta vs tors. theta energy: -143.095 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1607.251799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.251799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.300948 (E_RNA) where: Base-Base interactions energy: -1133.386 where: short stacking energy: -467.687 Base-Backbone interact. energy: -2.053 local terms energy: -472.861814 where: bonds (distance) C4'-P energy: -80.598 bonds (distance) P-C4' energy: -78.711 flat angles C4'-P-C4' energy: -100.871 flat angles P-C4'-P energy: -68.510 tors. eta vs tors. theta energy: -144.173 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1540.468897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.468897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.806582 (E_RNA) where: Base-Base interactions energy: -1083.390 where: short stacking energy: -449.302 Base-Backbone interact. energy: 9.641 local terms energy: -468.057991 where: bonds (distance) C4'-P energy: -79.058 bonds (distance) P-C4' energy: -86.816 flat angles C4'-P-C4' energy: -100.513 flat angles P-C4'-P energy: -67.766 tors. eta vs tors. theta energy: -133.906 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1516.196612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.196612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.378724 (E_RNA) where: Base-Base interactions energy: -1085.861 where: short stacking energy: -457.044 Base-Backbone interact. energy: -0.801 local terms energy: -431.716571 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -84.570 flat angles C4'-P-C4' energy: -95.594 flat angles P-C4'-P energy: -60.814 tors. eta vs tors. theta energy: -128.154 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1413.423228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.423228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.500606 (E_RNA) where: Base-Base interactions energy: -996.561 where: short stacking energy: -407.939 Base-Backbone interact. energy: -0.996 local terms energy: -419.943052 where: bonds (distance) C4'-P energy: -78.725 bonds (distance) P-C4' energy: -79.675 flat angles C4'-P-C4' energy: -96.642 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1316.207926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.207926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.721928 (E_RNA) where: Base-Base interactions energy: -933.095 where: short stacking energy: -390.262 Base-Backbone interact. energy: 0.377 local terms energy: -393.004321 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -83.131 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -55.407 tors. eta vs tors. theta energy: -112.628 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1327.900802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.900802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.516044 (E_RNA) where: Base-Base interactions energy: -962.929 where: short stacking energy: -381.805 Base-Backbone interact. energy: 2.698 local terms energy: -376.285357 where: bonds (distance) C4'-P energy: -64.681 bonds (distance) P-C4' energy: -77.341 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -102.199 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1270.746999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.746999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.538845 (E_RNA) where: Base-Base interactions energy: -910.570 where: short stacking energy: -371.972 Base-Backbone interact. energy: 0.114 local terms energy: -375.083489 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -79.510 flat angles C4'-P-C4' energy: -82.122 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -103.790 Dist. restrs. and SS energy: 14.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1168.365331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.365331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.016079 (E_RNA) where: Base-Base interactions energy: -825.282 where: short stacking energy: -326.684 Base-Backbone interact. energy: 7.697 local terms energy: -363.430284 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -89.414 Dist. restrs. and SS energy: 12.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1118.437241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.437241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.096873 (E_RNA) where: Base-Base interactions energy: -802.016 where: short stacking energy: -335.424 Base-Backbone interact. energy: -3.793 local terms energy: -328.287672 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -87.385 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 15.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1665.672748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.672748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.534758 (E_RNA) where: Base-Base interactions energy: -1172.464 where: short stacking energy: -490.006 Base-Backbone interact. energy: -0.374 local terms energy: -493.696502 where: bonds (distance) C4'-P energy: -80.815 bonds (distance) P-C4' energy: -96.592 flat angles C4'-P-C4' energy: -99.999 flat angles P-C4'-P energy: -68.692 tors. eta vs tors. theta energy: -147.598 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1601.912567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.912567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.889800 (E_RNA) where: Base-Base interactions energy: -1124.774 where: short stacking energy: -475.591 Base-Backbone interact. energy: -0.892 local terms energy: -477.224145 where: bonds (distance) C4'-P energy: -71.911 bonds (distance) P-C4' energy: -88.216 flat angles C4'-P-C4' energy: -103.085 flat angles P-C4'-P energy: -73.012 tors. eta vs tors. theta energy: -140.999 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1566.149009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.149009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.897763 (E_RNA) where: Base-Base interactions energy: -1120.449 where: short stacking energy: -470.343 Base-Backbone interact. energy: -0.135 local terms energy: -446.313623 where: bonds (distance) C4'-P energy: -69.485 bonds (distance) P-C4' energy: -82.020 flat angles C4'-P-C4' energy: -95.559 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -140.965 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1508.730887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.730887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.379204 (E_RNA) where: Base-Base interactions energy: -1084.792 where: short stacking energy: -430.537 Base-Backbone interact. energy: -2.667 local terms energy: -422.920969 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -72.165 flat angles C4'-P-C4' energy: -93.402 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -128.564 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: 374 Temperature: 1.100000 Total energy: -1421.237364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.237364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.584874 (E_RNA) where: Base-Base interactions energy: -999.983 where: short stacking energy: -399.829 Base-Backbone interact. energy: -1.127 local terms energy: -428.474541 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -74.832 flat angles C4'-P-C4' energy: -91.694 flat angles P-C4'-P energy: -59.392 tors. eta vs tors. theta energy: -127.011 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1320.606949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.606949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.777134 (E_RNA) where: Base-Base interactions energy: -947.376 where: short stacking energy: -395.894 Base-Backbone interact. energy: 0.435 local terms energy: -382.836387 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -74.663 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: -116.401 Dist. restrs. and SS energy: 9.170 (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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1332.956419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.956419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.237736 (E_RNA) where: Base-Base interactions energy: -989.671 where: short stacking energy: -395.606 Base-Backbone interact. energy: 3.090 local terms energy: -351.656850 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1238.091413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.091413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.791095 (E_RNA) where: Base-Base interactions energy: -892.293 where: short stacking energy: -358.526 Base-Backbone interact. energy: -0.388 local terms energy: -354.110329 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -79.627 flat angles P-C4'-P energy: -59.496 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: 8.700 (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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1203.866512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.866512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.141654 (E_RNA) where: Base-Base interactions energy: -857.363 where: short stacking energy: -366.578 Base-Backbone interact. energy: -1.161 local terms energy: -360.617932 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -86.735 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -93.487 Dist. restrs. and SS energy: 15.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1135.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.284179 (E_RNA) where: Base-Base interactions energy: -800.522 where: short stacking energy: -314.885 Base-Backbone interact. energy: -1.222 local terms energy: -350.539541 where: bonds (distance) C4'-P energy: -70.196 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -74.129 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: 16.382 (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: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1643.296727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.296727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.452315 (E_RNA) where: Base-Base interactions energy: -1158.052 where: short stacking energy: -487.130 Base-Backbone interact. energy: -1.874 local terms energy: -484.525692 where: bonds (distance) C4'-P energy: -85.436 bonds (distance) P-C4' energy: -90.061 flat angles C4'-P-C4' energy: -100.338 flat angles P-C4'-P energy: -69.329 tors. eta vs tors. theta energy: -139.361 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1618.280876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.280876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.867697 (E_RNA) where: Base-Base interactions energy: -1142.526 where: short stacking energy: -465.537 Base-Backbone interact. energy: 0.243 local terms energy: -476.585381 where: bonds (distance) C4'-P energy: -84.645 bonds (distance) P-C4' energy: -80.956 flat angles C4'-P-C4' energy: -95.389 flat angles P-C4'-P energy: -73.686 tors. eta vs tors. theta energy: -141.910 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1565.092827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.092827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.961265 (E_RNA) where: Base-Base interactions energy: -1127.716 where: short stacking energy: -453.815 Base-Backbone interact. energy: -1.315 local terms energy: -436.930104 where: bonds (distance) C4'-P energy: -78.757 bonds (distance) P-C4' energy: -88.001 flat angles C4'-P-C4' energy: -81.193 flat angles P-C4'-P energy: -56.675 tors. eta vs tors. theta energy: -132.304 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1499.329800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.329800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.861191 (E_RNA) where: Base-Base interactions energy: -1068.741 where: short stacking energy: -441.560 Base-Backbone interact. energy: 3.849 local terms energy: -435.969959 where: bonds (distance) C4'-P energy: -89.198 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -121.554 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1401.680653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.680653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.788650 (E_RNA) where: Base-Base interactions energy: -997.172 where: short stacking energy: -394.449 Base-Backbone interact. energy: -1.437 local terms energy: -408.179267 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -90.776 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -112.423 Dist. restrs. and SS energy: 5.108 (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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1306.259319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.259319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.323613 (E_RNA) where: Base-Base interactions energy: -945.104 where: short stacking energy: -388.659 Base-Backbone interact. energy: 2.177 local terms energy: -370.396953 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -73.487 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: -113.004 Dist. restrs. and SS energy: 7.064 (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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1338.515528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.515528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.413162 (E_RNA) where: Base-Base interactions energy: -954.039 where: short stacking energy: -400.342 Base-Backbone interact. energy: 5.357 local terms energy: -398.731186 where: bonds (distance) C4'-P energy: -75.503 bonds (distance) P-C4' energy: -74.416 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -118.559 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1224.359780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.359780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.908123 (E_RNA) where: Base-Base interactions energy: -884.045 where: short stacking energy: -355.801 Base-Backbone interact. energy: -2.366 local terms energy: -351.496529 where: bonds (distance) C4'-P energy: -66.436 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -74.960 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -92.911 Dist. restrs. and SS energy: 13.548 (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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1156.457304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.457304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.074133 (E_RNA) where: Base-Base interactions energy: -813.033 where: short stacking energy: -333.735 Base-Backbone interact. energy: -0.523 local terms energy: -358.518355 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -69.761 flat angles C4'-P-C4' energy: -76.408 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -102.973 Dist. restrs. and SS energy: 15.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1071.589590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.488933 (E_RNA) where: Base-Base interactions energy: -769.449 where: short stacking energy: -311.744 Base-Backbone interact. energy: 0.019 local terms energy: -321.058889 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: 18.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1620.470108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.470108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.484465 (E_RNA) where: Base-Base interactions energy: -1152.138 where: short stacking energy: -473.885 Base-Backbone interact. energy: 0.624 local terms energy: -469.970801 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -95.576 flat angles C4'-P-C4' energy: -94.014 flat angles P-C4'-P energy: -71.331 tors. eta vs tors. theta energy: -135.401 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1594.468763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.468763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.146736 (E_RNA) where: Base-Base interactions energy: -1134.367 where: short stacking energy: -454.635 Base-Backbone interact. energy: -1.790 local terms energy: -458.989734 where: bonds (distance) C4'-P energy: -80.712 bonds (distance) P-C4' energy: -74.662 flat angles C4'-P-C4' energy: -98.784 flat angles P-C4'-P energy: -65.430 tors. eta vs tors. theta energy: -139.402 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1566.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.736839 (E_RNA) where: Base-Base interactions energy: -1136.901 where: short stacking energy: -468.077 Base-Backbone interact. energy: 1.013 local terms energy: -431.849148 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -90.073 flat angles P-C4'-P energy: -62.566 tors. eta vs tors. theta energy: -128.457 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1511.728442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.728442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.968390 (E_RNA) where: Base-Base interactions energy: -1076.308 where: short stacking energy: -439.284 Base-Backbone interact. energy: -2.380 local terms energy: -435.279943 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -73.964 flat angles C4'-P-C4' energy: -95.127 flat angles P-C4'-P energy: -67.035 tors. eta vs tors. theta energy: -136.043 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1417.968930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.968930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.821220 (E_RNA) where: Base-Base interactions energy: -1015.522 where: short stacking energy: -398.392 Base-Backbone interact. energy: -2.835 local terms energy: -403.463817 where: bonds (distance) C4'-P energy: -74.103 bonds (distance) P-C4' energy: -84.094 flat angles C4'-P-C4' energy: -89.382 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -110.543 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1355.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.297975 (E_RNA) where: Base-Base interactions energy: -969.137 where: short stacking energy: -387.866 Base-Backbone interact. energy: -2.589 local terms energy: -391.572104 where: bonds (distance) C4'-P energy: -82.440 bonds (distance) P-C4' energy: -71.059 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -53.947 tors. eta vs tors. theta energy: -101.973 Dist. restrs. and SS energy: 8.070 (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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1294.453877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.453877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.493659 (E_RNA) where: Base-Base interactions energy: -945.701 where: short stacking energy: -385.438 Base-Backbone interact. energy: 6.148 local terms energy: -362.940749 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -73.881 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -60.154 tors. eta vs tors. theta energy: -103.023 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1277.286467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.286467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.652192 (E_RNA) where: Base-Base interactions energy: -927.878 where: short stacking energy: -364.009 Base-Backbone interact. energy: 6.508 local terms energy: -362.282848 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -65.797 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -94.600 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1176.383205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.383205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.046268 (E_RNA) where: Base-Base interactions energy: -846.302 where: short stacking energy: -323.500 Base-Backbone interact. energy: 6.296 local terms energy: -346.040631 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -77.109 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: 9.663 (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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1137.462931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.462931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.854868 (E_RNA) where: Base-Base interactions energy: -821.208 where: short stacking energy: -344.735 Base-Backbone interact. energy: 0.806 local terms energy: -336.452829 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -79.913 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -91.157 Dist. restrs. and SS energy: 19.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1636.908957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.908957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.782592 (E_RNA) where: Base-Base interactions energy: -1178.474 where: short stacking energy: -492.823 Base-Backbone interact. energy: 4.499 local terms energy: -464.808017 where: bonds (distance) C4'-P energy: -79.416 bonds (distance) P-C4' energy: -77.368 flat angles C4'-P-C4' energy: -99.955 flat angles P-C4'-P energy: -68.424 tors. eta vs tors. theta energy: -139.645 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1564.024124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.024124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.285920 (E_RNA) where: Base-Base interactions energy: -1105.297 where: short stacking energy: -468.247 Base-Backbone interact. energy: -0.971 local terms energy: -459.018673 where: bonds (distance) C4'-P energy: -77.153 bonds (distance) P-C4' energy: -79.142 flat angles C4'-P-C4' energy: -96.022 flat angles P-C4'-P energy: -77.139 tors. eta vs tors. theta energy: -129.564 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1562.201319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.201319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.683581 (E_RNA) where: Base-Base interactions energy: -1114.278 where: short stacking energy: -451.583 Base-Backbone interact. energy: -0.122 local terms energy: -449.283377 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -90.438 flat angles C4'-P-C4' energy: -85.921 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -130.310 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1518.897386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.897386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.864949 (E_RNA) where: Base-Base interactions energy: -1093.196 where: short stacking energy: -445.651 Base-Backbone interact. energy: 1.864 local terms energy: -428.532694 where: bonds (distance) C4'-P energy: -80.555 bonds (distance) P-C4' energy: -77.004 flat angles C4'-P-C4' energy: -86.124 flat angles P-C4'-P energy: -55.608 tors. eta vs tors. theta energy: -129.241 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1428.346351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.346351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.525712 (E_RNA) where: Base-Base interactions energy: -1014.921 where: short stacking energy: -423.957 Base-Backbone interact. energy: -1.494 local terms energy: -418.110508 where: bonds (distance) C4'-P energy: -73.861 bonds (distance) P-C4' energy: -89.651 flat angles C4'-P-C4' energy: -87.521 flat angles P-C4'-P energy: -53.488 tors. eta vs tors. theta energy: -113.590 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1306.644832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.644832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.877086 (E_RNA) where: Base-Base interactions energy: -936.246 where: short stacking energy: -380.952 Base-Backbone interact. energy: 5.066 local terms energy: -382.697273 where: bonds (distance) C4'-P energy: -72.210 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -108.836 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1309.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.836559 (E_RNA) where: Base-Base interactions energy: -937.383 where: short stacking energy: -355.921 Base-Backbone interact. energy: 0.639 local terms energy: -377.092332 where: bonds (distance) C4'-P energy: -81.715 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -86.730 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -98.726 Dist. restrs. and SS energy: 3.972 (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: 377 Temperature: 1.250000 Total energy: -1261.227087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.227087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.946602 (E_RNA) where: Base-Base interactions energy: -910.724 where: short stacking energy: -359.286 Base-Backbone interact. energy: 1.074 local terms energy: -358.296625 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 6.720 (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: 377 Temperature: 1.300000 Total energy: -1185.610752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.610752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.937468 (E_RNA) where: Base-Base interactions energy: -851.337 where: short stacking energy: -351.212 Base-Backbone interact. energy: 1.683 local terms energy: -346.283398 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -81.816 Dist. restrs. and SS energy: 10.327 (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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1024.231156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.231156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.482330 (E_RNA) where: Base-Base interactions energy: -738.217 where: short stacking energy: -298.527 Base-Backbone interact. energy: 5.508 local terms energy: -314.772771 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 23.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1625.933230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.933230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.329329 (E_RNA) where: Base-Base interactions energy: -1169.326 where: short stacking energy: -486.262 Base-Backbone interact. energy: 5.324 local terms energy: -463.326915 where: bonds (distance) C4'-P energy: -83.597 bonds (distance) P-C4' energy: -83.318 flat angles C4'-P-C4' energy: -91.347 flat angles P-C4'-P energy: -64.460 tors. eta vs tors. theta energy: -140.604 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1587.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.963136 (E_RNA) where: Base-Base interactions energy: -1120.581 where: short stacking energy: -464.555 Base-Backbone interact. energy: -0.310 local terms energy: -468.071827 where: bonds (distance) C4'-P energy: -79.563 bonds (distance) P-C4' energy: -87.118 flat angles C4'-P-C4' energy: -97.969 flat angles P-C4'-P energy: -66.472 tors. eta vs tors. theta energy: -136.949 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1554.795743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.795743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.654064 (E_RNA) where: Base-Base interactions energy: -1096.072 where: short stacking energy: -441.902 Base-Backbone interact. energy: -3.150 local terms energy: -456.432286 where: bonds (distance) C4'-P energy: -79.942 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -99.508 flat angles P-C4'-P energy: -60.796 tors. eta vs tors. theta energy: -132.336 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1502.245918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.245918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.300569 (E_RNA) where: Base-Base interactions energy: -1074.634 where: short stacking energy: -439.742 Base-Backbone interact. energy: 1.581 local terms energy: -430.247622 where: bonds (distance) C4'-P energy: -67.860 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -95.838 flat angles P-C4'-P energy: -64.643 tors. eta vs tors. theta energy: -131.595 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1407.059645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.059645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.752014 (E_RNA) where: Base-Base interactions energy: -999.665 where: short stacking energy: -403.564 Base-Backbone interact. energy: -0.542 local terms energy: -412.545808 where: bonds (distance) C4'-P energy: -74.597 bonds (distance) P-C4' energy: -82.816 flat angles C4'-P-C4' energy: -92.364 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -115.265 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1334.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.509727 (E_RNA) where: Base-Base interactions energy: -956.411 where: short stacking energy: -396.479 Base-Backbone interact. energy: 1.142 local terms energy: -390.240560 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -89.055 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -108.163 Dist. restrs. and SS energy: 10.579 (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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1323.214624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.214624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.840747 (E_RNA) where: Base-Base interactions energy: -972.278 where: short stacking energy: -384.659 Base-Backbone interact. energy: 3.415 local terms energy: -358.978089 where: bonds (distance) C4'-P energy: -78.882 bonds (distance) P-C4' energy: -76.227 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -91.428 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1251.236707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.236707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.878512 (E_RNA) where: Base-Base interactions energy: -920.858 where: short stacking energy: -364.902 Base-Backbone interact. energy: -1.257 local terms energy: -336.763140 where: bonds (distance) C4'-P energy: -63.295 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: 7.642 (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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1190.801554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.801554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.401187 (E_RNA) where: Base-Base interactions energy: -838.017 where: short stacking energy: -326.081 Base-Backbone interact. energy: 1.306 local terms energy: -366.689914 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -87.201 flat angles C4'-P-C4' energy: -77.058 flat angles P-C4'-P energy: -54.219 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1030.132962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.132962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.386609 (E_RNA) where: Base-Base interactions energy: -724.468 where: short stacking energy: -299.162 Base-Backbone interact. energy: -1.989 local terms energy: -331.930058 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -74.234 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -75.365 Dist. restrs. and SS energy: 28.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1628.527074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.527074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.305190 (E_RNA) where: Base-Base interactions energy: -1156.694 where: short stacking energy: -477.650 Base-Backbone interact. energy: 4.170 local terms energy: -476.781099 where: bonds (distance) C4'-P energy: -78.332 bonds (distance) P-C4' energy: -84.601 flat angles C4'-P-C4' energy: -101.048 flat angles P-C4'-P energy: -72.732 tors. eta vs tors. theta energy: -140.068 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1587.011553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.011553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.515968 (E_RNA) where: Base-Base interactions energy: -1105.999 where: short stacking energy: -463.880 Base-Backbone interact. energy: -4.947 local terms energy: -477.569783 where: bonds (distance) C4'-P energy: -74.113 bonds (distance) P-C4' energy: -86.511 flat angles C4'-P-C4' energy: -101.713 flat angles P-C4'-P energy: -74.444 tors. eta vs tors. theta energy: -140.789 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1575.563212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.563212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.028921 (E_RNA) where: Base-Base interactions energy: -1110.477 where: short stacking energy: -480.762 Base-Backbone interact. energy: -2.218 local terms energy: -464.333237 where: bonds (distance) C4'-P energy: -80.890 bonds (distance) P-C4' energy: -85.259 flat angles C4'-P-C4' energy: -97.055 flat angles P-C4'-P energy: -65.041 tors. eta vs tors. theta energy: -136.088 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1493.278280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.278280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.896521 (E_RNA) where: Base-Base interactions energy: -1078.591 where: short stacking energy: -444.171 Base-Backbone interact. energy: -0.310 local terms energy: -415.995581 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -93.155 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -127.387 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1400.849782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.849782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.449501 (E_RNA) where: Base-Base interactions energy: -1010.758 where: short stacking energy: -424.841 Base-Backbone interact. energy: 3.179 local terms energy: -403.870963 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -68.911 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -54.928 tors. eta vs tors. theta energy: -120.736 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1349.004097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.004097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.413862 (E_RNA) where: Base-Base interactions energy: -968.285 where: short stacking energy: -406.264 Base-Backbone interact. energy: 6.406 local terms energy: -394.535474 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -85.253 flat angles C4'-P-C4' energy: -82.484 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -105.741 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1282.410882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.410882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.793391 (E_RNA) where: Base-Base interactions energy: -908.324 where: short stacking energy: -382.200 Base-Backbone interact. energy: -1.686 local terms energy: -382.784084 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -60.394 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 10.383 (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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1220.474165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.474165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.795829 (E_RNA) where: Base-Base interactions energy: -878.607 where: short stacking energy: -377.188 Base-Backbone interact. energy: 4.403 local terms energy: -360.592076 where: bonds (distance) C4'-P energy: -66.896 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -85.464 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -97.907 Dist. restrs. and SS energy: 14.322 (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: 379 Temperature: 1.300000 Total energy: -1184.562430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.562430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.742015 (E_RNA) where: Base-Base interactions energy: -876.370 where: short stacking energy: -354.720 Base-Backbone interact. energy: 4.282 local terms energy: -324.654201 where: bonds (distance) C4'-P energy: -78.159 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -91.391 Dist. restrs. and SS energy: 12.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1033.787824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.787824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.757010 (E_RNA) where: Base-Base interactions energy: -740.749 where: short stacking energy: -299.622 Base-Backbone interact. energy: -0.086 local terms energy: -308.921731 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: 15.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1611.448246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.448246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.163053 (E_RNA) where: Base-Base interactions energy: -1137.987 where: short stacking energy: -463.516 Base-Backbone interact. energy: -1.589 local terms energy: -472.587355 where: bonds (distance) C4'-P energy: -81.838 bonds (distance) P-C4' energy: -76.910 flat angles C4'-P-C4' energy: -98.267 flat angles P-C4'-P energy: -74.056 tors. eta vs tors. theta energy: -141.516 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1589.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.767772 (E_RNA) where: Base-Base interactions energy: -1120.164 where: short stacking energy: -487.695 Base-Backbone interact. energy: 1.186 local terms energy: -471.790161 where: bonds (distance) C4'-P energy: -78.991 bonds (distance) P-C4' energy: -80.282 flat angles C4'-P-C4' energy: -101.385 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -144.701 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1530.663923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.663923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.086310 (E_RNA) where: Base-Base interactions energy: -1086.178 where: short stacking energy: -426.588 Base-Backbone interact. energy: -1.263 local terms energy: -444.645746 where: bonds (distance) C4'-P energy: -79.944 bonds (distance) P-C4' energy: -82.842 flat angles C4'-P-C4' energy: -95.239 flat angles P-C4'-P energy: -66.578 tors. eta vs tors. theta energy: -120.043 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1539.065489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.065489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.449431 (E_RNA) where: Base-Base interactions energy: -1076.959 where: short stacking energy: -457.732 Base-Backbone interact. energy: -1.390 local terms energy: -462.100424 where: bonds (distance) C4'-P energy: -82.474 bonds (distance) P-C4' energy: -87.874 flat angles C4'-P-C4' energy: -93.758 flat angles P-C4'-P energy: -60.192 tors. eta vs tors. theta energy: -137.802 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1405.319878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.319878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.136057 (E_RNA) where: Base-Base interactions energy: -988.404 where: short stacking energy: -411.046 Base-Backbone interact. energy: 2.150 local terms energy: -421.881967 where: bonds (distance) C4'-P energy: -70.260 bonds (distance) P-C4' energy: -74.424 flat angles C4'-P-C4' energy: -98.320 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -120.465 Dist. restrs. and SS energy: 2.816 (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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1378.272791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.272791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.059071 (E_RNA) where: Base-Base interactions energy: -976.142 where: short stacking energy: -398.958 Base-Backbone interact. energy: -1.796 local terms energy: -408.120675 where: bonds (distance) C4'-P energy: -83.845 bonds (distance) P-C4' energy: -72.355 flat angles C4'-P-C4' energy: -90.788 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -103.210 Dist. restrs. and SS energy: 7.786 (S_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: 380 Temperature: 1.200000 Total energy: -1286.753991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.753991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.426166 (E_RNA) where: Base-Base interactions energy: -906.699 where: short stacking energy: -362.924 Base-Backbone interact. energy: 5.360 local terms energy: -399.087191 where: bonds (distance) C4'-P energy: -78.795 bonds (distance) P-C4' energy: -74.409 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -102.506 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1260.157016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.157016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.268252 (E_RNA) where: Base-Base interactions energy: -869.949 where: short stacking energy: -364.938 Base-Backbone interact. energy: -3.443 local terms energy: -395.876471 where: bonds (distance) C4'-P energy: -68.114 bonds (distance) P-C4' energy: -79.788 flat angles C4'-P-C4' energy: -95.802 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -95.700 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1229.281738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.281738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.556681 (E_RNA) where: Base-Base interactions energy: -880.124 where: short stacking energy: -337.463 Base-Backbone interact. energy: -0.448 local terms energy: -359.984136 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -82.439 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -98.682 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -999.314653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.314653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.050723 (E_RNA) where: Base-Base interactions energy: -703.464 where: short stacking energy: -281.152 Base-Backbone interact. energy: 5.214 local terms energy: -322.800835 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -73.808 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 21.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1612.784986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.784986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.800970 (E_RNA) where: Base-Base interactions energy: -1154.900 where: short stacking energy: -474.308 Base-Backbone interact. energy: -0.997 local terms energy: -457.904194 where: bonds (distance) C4'-P energy: -83.579 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -99.071 flat angles P-C4'-P energy: -64.135 tors. eta vs tors. theta energy: -139.849 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1599.570235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.570235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.084532 (E_RNA) where: Base-Base interactions energy: -1137.144 where: short stacking energy: -477.491 Base-Backbone interact. energy: 5.192 local terms energy: -468.132789 where: bonds (distance) C4'-P energy: -88.751 bonds (distance) P-C4' energy: -77.154 flat angles C4'-P-C4' energy: -92.624 flat angles P-C4'-P energy: -67.350 tors. eta vs tors. theta energy: -142.254 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1552.193454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.193454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.823138 (E_RNA) where: Base-Base interactions energy: -1112.768 where: short stacking energy: -459.249 Base-Backbone interact. energy: 0.776 local terms energy: -441.831108 where: bonds (distance) C4'-P energy: -73.924 bonds (distance) P-C4' energy: -71.960 flat angles C4'-P-C4' energy: -95.982 flat angles P-C4'-P energy: -68.053 tors. eta vs tors. theta energy: -131.913 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1504.834316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.834316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.159947 (E_RNA) where: Base-Base interactions energy: -1074.041 where: short stacking energy: -451.038 Base-Backbone interact. energy: 4.925 local terms energy: -437.043949 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -81.590 flat angles C4'-P-C4' energy: -88.787 flat angles P-C4'-P energy: -65.385 tors. eta vs tors. theta energy: -132.325 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1361.712421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.712421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.793767 (E_RNA) where: Base-Base interactions energy: -983.443 where: short stacking energy: -381.743 Base-Backbone interact. energy: 0.932 local terms energy: -383.283138 where: bonds (distance) C4'-P energy: -71.883 bonds (distance) P-C4' energy: -81.695 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -92.324 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: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1348.796270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.796270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.624828 (E_RNA) where: Base-Base interactions energy: -968.976 where: short stacking energy: -380.155 Base-Backbone interact. energy: 0.369 local terms energy: -388.017885 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -53.105 tors. eta vs tors. theta energy: -110.734 Dist. restrs. and SS energy: 7.829 (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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1284.766177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.766177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.925965 (E_RNA) where: Base-Base interactions energy: -923.534 where: short stacking energy: -395.737 Base-Backbone interact. energy: 2.663 local terms energy: -374.054769 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -79.599 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -109.172 Dist. restrs. and SS energy: 10.160 (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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1228.821048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.821048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.244192 (E_RNA) where: Base-Base interactions energy: -874.878 where: short stacking energy: -363.871 Base-Backbone interact. energy: 2.699 local terms energy: -369.065922 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -75.669 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -105.587 Dist. restrs. and SS energy: 12.423 (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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1190.132482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.132482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.103431 (E_RNA) where: Base-Base interactions energy: -850.602 where: short stacking energy: -325.148 Base-Backbone interact. energy: 4.793 local terms energy: -350.293778 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -77.523 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -84.602 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1010.318995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.318995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.699729 (E_RNA) where: Base-Base interactions energy: -710.281 where: short stacking energy: -287.792 Base-Backbone interact. energy: -0.268 local terms energy: -321.150381 where: bonds (distance) C4'-P energy: -69.233 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 21.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1609.870477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.870477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.643695 (E_RNA) where: Base-Base interactions energy: -1125.972 where: short stacking energy: -475.105 Base-Backbone interact. energy: 0.496 local terms energy: -485.167680 where: bonds (distance) C4'-P energy: -95.372 bonds (distance) P-C4' energy: -83.670 flat angles C4'-P-C4' energy: -88.938 flat angles P-C4'-P energy: -78.570 tors. eta vs tors. theta energy: -138.617 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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1602.063332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.063332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.041758 (E_RNA) where: Base-Base interactions energy: -1137.924 where: short stacking energy: -465.335 Base-Backbone interact. energy: -1.223 local terms energy: -463.895120 where: bonds (distance) C4'-P energy: -82.411 bonds (distance) P-C4' energy: -89.999 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -63.895 tors. eta vs tors. theta energy: -136.934 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1561.976639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.976639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.279926 (E_RNA) where: Base-Base interactions energy: -1105.421 where: short stacking energy: -467.967 Base-Backbone interact. energy: -2.640 local terms energy: -455.218408 where: bonds (distance) C4'-P energy: -77.822 bonds (distance) P-C4' energy: -88.018 flat angles C4'-P-C4' energy: -96.124 flat angles P-C4'-P energy: -55.086 tors. eta vs tors. theta energy: -138.167 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1515.748701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.748701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.107394 (E_RNA) where: Base-Base interactions energy: -1076.342 where: short stacking energy: -458.788 Base-Backbone interact. energy: -0.368 local terms energy: -441.397155 where: bonds (distance) C4'-P energy: -76.735 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -95.698 flat angles P-C4'-P energy: -69.461 tors. eta vs tors. theta energy: -131.194 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1405.546603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.546603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.987901 (E_RNA) where: Base-Base interactions energy: -1012.921 where: short stacking energy: -404.296 Base-Backbone interact. energy: -1.746 local terms energy: -398.320400 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -61.224 tors. eta vs tors. theta energy: -115.487 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1345.723285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.723285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.471302 (E_RNA) where: Base-Base interactions energy: -940.844 where: short stacking energy: -376.769 Base-Backbone interact. energy: 5.513 local terms energy: -414.140277 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -81.426 flat angles C4'-P-C4' energy: -88.774 flat angles P-C4'-P energy: -65.377 tors. eta vs tors. theta energy: -105.759 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1283.468425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.468425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.143789 (E_RNA) where: Base-Base interactions energy: -917.295 where: short stacking energy: -367.019 Base-Backbone interact. energy: -1.847 local terms energy: -372.001477 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -66.428 flat angles C4'-P-C4' energy: -84.568 flat angles P-C4'-P energy: -59.582 tors. eta vs tors. theta energy: -102.733 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1248.804637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.804637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.432221 (E_RNA) where: Base-Base interactions energy: -912.044 where: short stacking energy: -369.590 Base-Backbone interact. energy: 6.827 local terms energy: -353.215288 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -101.757 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1208.772006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.772006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.229481 (E_RNA) where: Base-Base interactions energy: -896.613 where: short stacking energy: -366.366 Base-Backbone interact. energy: -0.916 local terms energy: -326.700785 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -100.650 Dist. restrs. and SS energy: 15.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1064.915333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.915333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.059878 (E_RNA) where: Base-Base interactions energy: -763.492 where: short stacking energy: -317.858 Base-Backbone interact. energy: -0.964 local terms energy: -323.604265 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -73.496 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -86.891 Dist. restrs. and SS energy: 23.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1623.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.591240 (E_RNA) where: Base-Base interactions energy: -1150.166 where: short stacking energy: -479.502 Base-Backbone interact. energy: 1.155 local terms energy: -475.580343 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -92.889 flat angles C4'-P-C4' energy: -98.457 flat angles P-C4'-P energy: -65.728 tors. eta vs tors. theta energy: -141.023 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1596.085498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.085498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.968174 (E_RNA) where: Base-Base interactions energy: -1134.044 where: short stacking energy: -456.845 Base-Backbone interact. energy: -1.152 local terms energy: -461.773091 where: bonds (distance) C4'-P energy: -76.482 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -96.422 flat angles P-C4'-P energy: -66.533 tors. eta vs tors. theta energy: -140.833 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1558.903610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.903610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.966295 (E_RNA) where: Base-Base interactions energy: -1121.892 where: short stacking energy: -462.037 Base-Backbone interact. energy: 4.284 local terms energy: -442.358002 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -95.698 flat angles P-C4'-P energy: -67.891 tors. eta vs tors. theta energy: -132.666 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1535.666966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.666966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.685110 (E_RNA) where: Base-Base interactions energy: -1098.432 where: short stacking energy: -448.403 Base-Backbone interact. energy: 1.595 local terms energy: -439.847995 where: bonds (distance) C4'-P energy: -67.953 bonds (distance) P-C4' energy: -81.122 flat angles C4'-P-C4' energy: -94.115 flat angles P-C4'-P energy: -65.048 tors. eta vs tors. theta energy: -131.610 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1407.385960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.385960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.546561 (E_RNA) where: Base-Base interactions energy: -1018.662 where: short stacking energy: -405.591 Base-Backbone interact. energy: -0.120 local terms energy: -398.763681 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -63.736 tors. eta vs tors. theta energy: -116.640 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1383.641191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.641191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.274477 (E_RNA) where: Base-Base interactions energy: -1006.925 where: short stacking energy: -403.093 Base-Backbone interact. energy: 9.946 local terms energy: -393.295302 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -79.382 flat angles C4'-P-C4' energy: -90.255 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -103.918 Dist. restrs. and SS energy: 6.633 (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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1274.974955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.974955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.995712 (E_RNA) where: Base-Base interactions energy: -908.128 where: short stacking energy: -364.263 Base-Backbone interact. energy: 2.235 local terms energy: -380.102532 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -87.355 flat angles P-C4'-P energy: -50.367 tors. eta vs tors. theta energy: -108.289 Dist. restrs. and SS energy: 11.021 (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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1213.596122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.596122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.871952 (E_RNA) where: Base-Base interactions energy: -857.848 where: short stacking energy: -348.492 Base-Backbone interact. energy: 2.966 local terms energy: -372.990452 where: bonds (distance) C4'-P energy: -79.678 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -58.219 tors. eta vs tors. theta energy: -100.458 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1219.661923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.661923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.626230 (E_RNA) where: Base-Base interactions energy: -857.144 where: short stacking energy: -328.077 Base-Backbone interact. energy: 3.785 local terms energy: -378.267016 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -80.525 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -95.989 Dist. restrs. and SS energy: 11.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1086.955898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.955898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.680110 (E_RNA) where: Base-Base interactions energy: -764.760 where: short stacking energy: -323.438 Base-Backbone interact. energy: 1.890 local terms energy: -335.810982 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: 11.724 (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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1623.666470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.666470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.603768 (E_RNA) where: Base-Base interactions energy: -1166.543 where: short stacking energy: -504.629 Base-Backbone interact. energy: -0.788 local terms energy: -457.272853 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -75.331 flat angles C4'-P-C4' energy: -101.139 flat angles P-C4'-P energy: -61.742 tors. eta vs tors. theta energy: -151.400 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1596.062363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.062363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.997146 (E_RNA) where: Base-Base interactions energy: -1142.746 where: short stacking energy: -475.873 Base-Backbone interact. energy: 0.875 local terms energy: -455.126269 where: bonds (distance) C4'-P energy: -80.468 bonds (distance) P-C4' energy: -76.373 flat angles C4'-P-C4' energy: -91.531 flat angles P-C4'-P energy: -64.899 tors. eta vs tors. theta energy: -141.856 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1573.689694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.689694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.120641 (E_RNA) where: Base-Base interactions energy: -1131.589 where: short stacking energy: -459.266 Base-Backbone interact. energy: 0.478 local terms energy: -444.009906 where: bonds (distance) C4'-P energy: -72.604 bonds (distance) P-C4' energy: -72.636 flat angles C4'-P-C4' energy: -96.002 flat angles P-C4'-P energy: -70.450 tors. eta vs tors. theta energy: -132.319 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1503.876970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.876970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.814310 (E_RNA) where: Base-Base interactions energy: -1064.332 where: short stacking energy: -428.540 Base-Backbone interact. energy: -1.157 local terms energy: -439.324816 where: bonds (distance) C4'-P energy: -81.746 bonds (distance) P-C4' energy: -83.955 flat angles C4'-P-C4' energy: -92.836 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -129.107 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1383.434199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.434199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.193613 (E_RNA) where: Base-Base interactions energy: -985.449 where: short stacking energy: -407.016 Base-Backbone interact. energy: 6.439 local terms energy: -408.183211 where: bonds (distance) C4'-P energy: -71.367 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -93.792 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -109.020 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1374.175576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.175576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.126428 (E_RNA) where: Base-Base interactions energy: -996.585 where: short stacking energy: -421.215 Base-Backbone interact. energy: -0.217 local terms energy: -386.324423 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -81.546 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -53.528 tors. eta vs tors. theta energy: -107.209 Dist. restrs. and SS energy: 8.951 (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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1255.214570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.214570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.838031 (E_RNA) where: Base-Base interactions energy: -895.058 where: short stacking energy: -355.605 Base-Backbone interact. energy: -1.073 local terms energy: -367.706663 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -85.906 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -101.429 Dist. restrs. and SS energy: 8.623 (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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1230.683895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.683895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.738174 (E_RNA) where: Base-Base interactions energy: -890.167 where: short stacking energy: -359.514 Base-Backbone interact. energy: 3.899 local terms energy: -351.470185 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -80.325 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -96.244 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1188.100071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.100071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.547415 (E_RNA) where: Base-Base interactions energy: -841.772 where: short stacking energy: -334.890 Base-Backbone interact. energy: -2.438 local terms energy: -351.336796 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -76.556 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -92.910 Dist. restrs. and SS energy: 7.447 (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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1108.450929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.450929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.863760 (E_RNA) where: Base-Base interactions energy: -788.634 where: short stacking energy: -326.170 Base-Backbone interact. energy: -1.149 local terms energy: -337.080796 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -73.903 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -77.683 Dist. restrs. and SS energy: 18.413 (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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1631.989374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.989374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.841174 (E_RNA) where: Base-Base interactions energy: -1156.842 where: short stacking energy: -493.953 Base-Backbone interact. energy: -2.821 local terms energy: -473.178368 where: bonds (distance) C4'-P energy: -85.530 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -95.853 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -150.598 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1598.113851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.113851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.597297 (E_RNA) where: Base-Base interactions energy: -1125.937 where: short stacking energy: -477.385 Base-Backbone interact. energy: -1.925 local terms energy: -471.734834 where: bonds (distance) C4'-P energy: -83.273 bonds (distance) P-C4' energy: -84.333 flat angles C4'-P-C4' energy: -95.301 flat angles P-C4'-P energy: -66.544 tors. eta vs tors. theta energy: -142.283 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: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1573.033833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.033833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.772121 (E_RNA) where: Base-Base interactions energy: -1121.616 where: short stacking energy: -447.005 Base-Backbone interact. energy: 4.083 local terms energy: -456.239040 where: bonds (distance) C4'-P energy: -86.691 bonds (distance) P-C4' energy: -86.491 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -65.812 tors. eta vs tors. theta energy: -128.889 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1524.865526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.865526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.014599 (E_RNA) where: Base-Base interactions energy: -1090.994 where: short stacking energy: -459.607 Base-Backbone interact. energy: 0.613 local terms energy: -436.633725 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -75.264 flat angles C4'-P-C4' energy: -95.578 flat angles P-C4'-P energy: -62.014 tors. eta vs tors. theta energy: -130.357 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1373.183454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.183454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.662680 (E_RNA) where: Base-Base interactions energy: -1001.931 where: short stacking energy: -398.313 Base-Backbone interact. energy: 3.622 local terms energy: -379.353653 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -77.915 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -104.514 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1380.666244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.666244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.315916 (E_RNA) where: Base-Base interactions energy: -1010.381 where: short stacking energy: -414.050 Base-Backbone interact. energy: -1.299 local terms energy: -378.635498 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -114.660 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1263.991763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.991763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.116399 (E_RNA) where: Base-Base interactions energy: -888.929 where: short stacking energy: -371.553 Base-Backbone interact. energy: -2.529 local terms energy: -385.658324 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -69.005 flat angles C4'-P-C4' energy: -94.385 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -105.217 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: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1229.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.116295 (E_RNA) where: Base-Base interactions energy: -860.539 where: short stacking energy: -341.280 Base-Backbone interact. energy: -0.885 local terms energy: -378.692631 where: bonds (distance) C4'-P energy: -69.512 bonds (distance) P-C4' energy: -89.427 flat angles C4'-P-C4' energy: -83.459 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -96.768 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1188.051863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.051863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.950529 (E_RNA) where: Base-Base interactions energy: -852.733 where: short stacking energy: -347.557 Base-Backbone interact. energy: 0.651 local terms energy: -350.868695 where: bonds (distance) C4'-P energy: -68.723 bonds (distance) P-C4' energy: -75.694 flat angles C4'-P-C4' energy: -79.185 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -90.634 Dist. restrs. and SS energy: 14.899 (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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1109.830192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.830192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.648409 (E_RNA) where: Base-Base interactions energy: -778.969 where: short stacking energy: -304.983 Base-Backbone interact. energy: -1.189 local terms energy: -345.490697 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -81.761 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -92.846 Dist. restrs. and SS energy: 15.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1612.300893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.300893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.842047 (E_RNA) where: Base-Base interactions energy: -1134.573 where: short stacking energy: -475.974 Base-Backbone interact. energy: -2.238 local terms energy: -476.031302 where: bonds (distance) C4'-P energy: -76.495 bonds (distance) P-C4' energy: -94.297 flat angles C4'-P-C4' energy: -92.235 flat angles P-C4'-P energy: -66.068 tors. eta vs tors. theta energy: -146.935 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1577.551280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.551280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.479338 (E_RNA) where: Base-Base interactions energy: -1125.873 where: short stacking energy: -475.389 Base-Backbone interact. energy: 0.677 local terms energy: -454.283841 where: bonds (distance) C4'-P energy: -79.642 bonds (distance) P-C4' energy: -81.295 flat angles C4'-P-C4' energy: -89.945 flat angles P-C4'-P energy: -66.668 tors. eta vs tors. theta energy: -136.733 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1583.901284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.901284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.802426 (E_RNA) where: Base-Base interactions energy: -1132.021 where: short stacking energy: -449.078 Base-Backbone interact. energy: -0.931 local terms energy: -451.850916 where: bonds (distance) C4'-P energy: -72.089 bonds (distance) P-C4' energy: -85.153 flat angles C4'-P-C4' energy: -96.938 flat angles P-C4'-P energy: -68.997 tors. eta vs tors. theta energy: -128.675 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1509.700801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.700801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.833993 (E_RNA) where: Base-Base interactions energy: -1089.634 where: short stacking energy: -474.171 Base-Backbone interact. energy: -1.363 local terms energy: -420.837282 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -96.926 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -136.675 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1394.600035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.600035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.468764 (E_RNA) where: Base-Base interactions energy: -971.300 where: short stacking energy: -405.512 Base-Backbone interact. energy: -2.569 local terms energy: -427.600500 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -92.048 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -62.764 tors. eta vs tors. theta energy: -119.241 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1362.743432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.743432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.866558 (E_RNA) where: Base-Base interactions energy: -985.234 where: short stacking energy: -399.913 Base-Backbone interact. energy: 0.675 local terms energy: -384.307641 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -108.184 Dist. restrs. and SS energy: 6.123 (S_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: -1266.272902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.272902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.982205 (E_RNA) where: Base-Base interactions energy: -893.988 where: short stacking energy: -382.866 Base-Backbone interact. energy: 6.585 local terms energy: -387.578717 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -84.493 flat angles P-C4'-P energy: -57.720 tors. eta vs tors. theta energy: -105.983 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1255.984854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.984854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.574547 (E_RNA) where: Base-Base interactions energy: -903.597 where: short stacking energy: -366.019 Base-Backbone interact. energy: -1.703 local terms energy: -364.274446 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -74.905 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -103.698 Dist. restrs. and SS energy: 13.590 (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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1174.354424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.354424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.709199 (E_RNA) where: Base-Base interactions energy: -827.224 where: short stacking energy: -332.549 Base-Backbone interact. energy: -0.176 local terms energy: -359.308953 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -83.201 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -98.338 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1094.904804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.904804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.352456 (E_RNA) where: Base-Base interactions energy: -808.502 where: short stacking energy: -326.510 Base-Backbone interact. energy: 3.552 local terms energy: -311.402907 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: 21.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1616.106777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.106777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.671266 (E_RNA) where: Base-Base interactions energy: -1145.397 where: short stacking energy: -484.156 Base-Backbone interact. energy: -2.625 local terms energy: -468.648988 where: bonds (distance) C4'-P energy: -74.675 bonds (distance) P-C4' energy: -81.621 flat angles C4'-P-C4' energy: -101.471 flat angles P-C4'-P energy: -63.745 tors. eta vs tors. theta energy: -147.136 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1597.506363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.506363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.771183 (E_RNA) where: Base-Base interactions energy: -1129.234 where: short stacking energy: -465.859 Base-Backbone interact. energy: -0.292 local terms energy: -470.245693 where: bonds (distance) C4'-P energy: -84.304 bonds (distance) P-C4' energy: -81.690 flat angles C4'-P-C4' energy: -91.075 flat angles P-C4'-P energy: -69.260 tors. eta vs tors. theta energy: -143.916 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: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1565.245996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.245996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.581826 (E_RNA) where: Base-Base interactions energy: -1099.926 where: short stacking energy: -451.668 Base-Backbone interact. energy: -1.473 local terms energy: -465.183153 where: bonds (distance) C4'-P energy: -84.727 bonds (distance) P-C4' energy: -81.160 flat angles C4'-P-C4' energy: -102.269 flat angles P-C4'-P energy: -72.688 tors. eta vs tors. theta energy: -124.338 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1511.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.218112 (E_RNA) where: Base-Base interactions energy: -1076.019 where: short stacking energy: -445.020 Base-Backbone interact. energy: -2.109 local terms energy: -435.089736 where: bonds (distance) C4'-P energy: -78.152 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -85.468 flat angles P-C4'-P energy: -67.876 tors. eta vs tors. theta energy: -126.527 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1399.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.837740 (E_RNA) where: Base-Base interactions energy: -982.004 where: short stacking energy: -401.920 Base-Backbone interact. energy: 2.639 local terms energy: -426.472587 where: bonds (distance) C4'-P energy: -86.361 bonds (distance) P-C4' energy: -79.141 flat angles C4'-P-C4' energy: -90.309 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -118.863 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1344.441819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.441819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.039485 (E_RNA) where: Base-Base interactions energy: -962.125 where: short stacking energy: -387.263 Base-Backbone interact. energy: -2.685 local terms energy: -385.229110 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -87.178 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1237.889225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.889225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.746025 (E_RNA) where: Base-Base interactions energy: -880.321 where: short stacking energy: -354.490 Base-Backbone interact. energy: -0.302 local terms energy: -365.123377 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -89.348 flat angles C4'-P-C4' energy: -78.091 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -87.240 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1232.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.129914 (E_RNA) where: Base-Base interactions energy: -890.389 where: short stacking energy: -356.868 Base-Backbone interact. energy: 0.068 local terms energy: -352.808986 where: bonds (distance) C4'-P energy: -69.987 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -92.219 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1157.735487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.735487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.893626 (E_RNA) where: Base-Base interactions energy: -831.565 where: short stacking energy: -338.126 Base-Backbone interact. energy: -0.544 local terms energy: -339.784880 where: bonds (distance) C4'-P energy: -81.562 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -73.947 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -87.392 Dist. restrs. and SS energy: 14.158 (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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1082.192035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.192035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.566694 (E_RNA) where: Base-Base interactions energy: -780.992 where: short stacking energy: -315.393 Base-Backbone interact. energy: 0.394 local terms energy: -318.969459 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -73.155 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -86.888 Dist. restrs. and SS energy: 17.375 (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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1619.382645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.382645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.617248 (E_RNA) where: Base-Base interactions energy: -1131.354 where: short stacking energy: -500.334 Base-Backbone interact. energy: -0.399 local terms energy: -488.864942 where: bonds (distance) C4'-P energy: -81.201 bonds (distance) P-C4' energy: -87.828 flat angles C4'-P-C4' energy: -102.740 flat angles P-C4'-P energy: -69.161 tors. eta vs tors. theta energy: -147.935 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1592.953517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.953517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.431042 (E_RNA) where: Base-Base interactions energy: -1128.685 where: short stacking energy: -474.091 Base-Backbone interact. energy: -1.019 local terms energy: -464.727250 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -85.895 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -69.116 tors. eta vs tors. theta energy: -135.386 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1542.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.454122 (E_RNA) where: Base-Base interactions energy: -1095.566 where: short stacking energy: -456.866 Base-Backbone interact. energy: 0.455 local terms energy: -449.343025 where: bonds (distance) C4'-P energy: -72.101 bonds (distance) P-C4' energy: -91.679 flat angles C4'-P-C4' energy: -96.006 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -131.100 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1528.227948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.227948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.093808 (E_RNA) where: Base-Base interactions energy: -1092.008 where: short stacking energy: -450.381 Base-Backbone interact. energy: 3.375 local terms energy: -440.460241 where: bonds (distance) C4'-P energy: -78.951 bonds (distance) P-C4' energy: -90.269 flat angles C4'-P-C4' energy: -82.788 flat angles P-C4'-P energy: -61.477 tors. eta vs tors. theta energy: -126.975 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1376.264666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.264666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.841976 (E_RNA) where: Base-Base interactions energy: -986.273 where: short stacking energy: -398.866 Base-Backbone interact. energy: -0.171 local terms energy: -396.397529 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -81.599 flat angles C4'-P-C4' energy: -85.630 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -98.358 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1325.450386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.450386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.153520 (E_RNA) where: Base-Base interactions energy: -949.462 where: short stacking energy: -378.670 Base-Backbone interact. energy: -1.618 local terms energy: -381.072955 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -75.589 flat angles C4'-P-C4' energy: -83.726 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -96.067 Dist. restrs. and SS energy: 6.703 (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: 388 Temperature: 1.200000 Total energy: -1242.326269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.326269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.829559 (E_RNA) where: Base-Base interactions energy: -882.884 where: short stacking energy: -346.271 Base-Backbone interact. energy: 0.220 local terms energy: -373.166121 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -78.687 flat angles C4'-P-C4' energy: -85.362 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -92.925 Dist. restrs. and SS energy: 13.503 (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: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1250.679500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.679500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.773976 (E_RNA) where: Base-Base interactions energy: -896.058 where: short stacking energy: -339.419 Base-Backbone interact. energy: 1.023 local terms energy: -371.739287 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -70.038 flat angles C4'-P-C4' energy: -90.193 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -88.621 Dist. restrs. and SS energy: 16.094 (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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1208.299701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.299701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.815063 (E_RNA) where: Base-Base interactions energy: -888.959 where: short stacking energy: -342.177 Base-Backbone interact. energy: 0.069 local terms energy: -329.925090 where: bonds (distance) C4'-P energy: -71.555 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -88.210 Dist. restrs. and SS energy: 10.515 (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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1115.094609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.094609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.768749 (E_RNA) where: Base-Base interactions energy: -806.257 where: short stacking energy: -329.450 Base-Backbone interact. energy: 3.734 local terms energy: -337.246072 where: bonds (distance) C4'-P energy: -55.794 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -88.315 Dist. restrs. and SS energy: 24.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1631.999605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.999605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.793291 (E_RNA) where: Base-Base interactions energy: -1149.518 where: short stacking energy: -489.427 Base-Backbone interact. energy: -1.192 local terms energy: -482.083808 where: bonds (distance) C4'-P energy: -88.151 bonds (distance) P-C4' energy: -76.712 flat angles C4'-P-C4' energy: -102.548 flat angles P-C4'-P energy: -71.988 tors. eta vs tors. theta energy: -142.685 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1598.219131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.219131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.162849 (E_RNA) where: Base-Base interactions energy: -1129.634 where: short stacking energy: -462.978 Base-Backbone interact. energy: -1.235 local terms energy: -468.293691 where: bonds (distance) C4'-P energy: -79.393 bonds (distance) P-C4' energy: -84.799 flat angles C4'-P-C4' energy: -89.426 flat angles P-C4'-P energy: -70.829 tors. eta vs tors. theta energy: -143.847 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1553.629389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.629389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.846680 (E_RNA) where: Base-Base interactions energy: -1097.175 where: short stacking energy: -445.676 Base-Backbone interact. energy: 0.388 local terms energy: -458.060611 where: bonds (distance) C4'-P energy: -80.945 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -91.319 flat angles P-C4'-P energy: -68.923 tors. eta vs tors. theta energy: -129.441 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1502.916003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.916003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.449071 (E_RNA) where: Base-Base interactions energy: -1074.329 where: short stacking energy: -433.109 Base-Backbone interact. energy: 2.815 local terms energy: -432.935666 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -80.443 flat angles C4'-P-C4' energy: -90.409 flat angles P-C4'-P energy: -59.830 tors. eta vs tors. theta energy: -128.874 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1382.782474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.782474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.716634 (E_RNA) where: Base-Base interactions energy: -986.518 where: short stacking energy: -411.507 Base-Backbone interact. energy: 2.541 local terms energy: -407.739870 where: bonds (distance) C4'-P energy: -86.426 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -84.357 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -112.881 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1353.829492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.829492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.632524 (E_RNA) where: Base-Base interactions energy: -968.358 where: short stacking energy: -389.151 Base-Backbone interact. energy: 1.051 local terms energy: -392.325396 where: bonds (distance) C4'-P energy: -76.570 bonds (distance) P-C4' energy: -70.807 flat angles C4'-P-C4' energy: -88.384 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -106.923 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1253.676844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.676844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.115253 (E_RNA) where: Base-Base interactions energy: -898.030 where: short stacking energy: -371.897 Base-Backbone interact. energy: 0.419 local terms energy: -372.504372 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -79.250 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -95.567 Dist. restrs. and SS energy: 16.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1243.980981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.980981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.489805 (E_RNA) where: Base-Base interactions energy: -901.774 where: short stacking energy: -361.886 Base-Backbone interact. energy: 1.043 local terms energy: -365.758402 where: bonds (distance) C4'-P energy: -65.097 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -86.369 flat angles P-C4'-P energy: -59.394 tors. eta vs tors. theta energy: -98.999 Dist. restrs. and SS energy: 22.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1231.858461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.858461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.825370 (E_RNA) where: Base-Base interactions energy: -888.624 where: short stacking energy: -363.590 Base-Backbone interact. energy: -0.449 local terms energy: -346.751702 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -75.456 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -97.973 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1168.294906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.294906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.124701 (E_RNA) where: Base-Base interactions energy: -851.258 where: short stacking energy: -333.372 Base-Backbone interact. energy: -2.183 local terms energy: -330.683967 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: 15.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1601.503522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.503522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.155915 (E_RNA) where: Base-Base interactions energy: -1139.180 where: short stacking energy: -468.322 Base-Backbone interact. energy: -2.723 local terms energy: -460.253037 where: bonds (distance) C4'-P energy: -83.473 bonds (distance) P-C4' energy: -78.819 flat angles C4'-P-C4' energy: -101.368 flat angles P-C4'-P energy: -64.203 tors. eta vs tors. theta energy: -132.391 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1592.350605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.350605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.365380 (E_RNA) where: Base-Base interactions energy: -1133.290 where: short stacking energy: -468.817 Base-Backbone interact. energy: -2.022 local terms energy: -459.053322 where: bonds (distance) C4'-P energy: -80.262 bonds (distance) P-C4' energy: -76.557 flat angles C4'-P-C4' energy: -100.136 flat angles P-C4'-P energy: -64.753 tors. eta vs tors. theta energy: -137.345 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1537.920176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.920176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.987990 (E_RNA) where: Base-Base interactions energy: -1081.774 where: short stacking energy: -457.199 Base-Backbone interact. energy: 0.062 local terms energy: -457.275074 where: bonds (distance) C4'-P energy: -88.464 bonds (distance) P-C4' energy: -74.240 flat angles C4'-P-C4' energy: -96.564 flat angles P-C4'-P energy: -59.665 tors. eta vs tors. theta energy: -138.342 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1525.342422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.342422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.550731 (E_RNA) where: Base-Base interactions energy: -1095.766 where: short stacking energy: -474.074 Base-Backbone interact. energy: 0.169 local terms energy: -430.953109 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -80.170 flat angles C4'-P-C4' energy: -92.017 flat angles P-C4'-P energy: -60.052 tors. eta vs tors. theta energy: -130.012 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1418.698960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.698960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.390705 (E_RNA) where: Base-Base interactions energy: -990.949 where: short stacking energy: -400.354 Base-Backbone interact. energy: -1.963 local terms energy: -429.478577 where: bonds (distance) C4'-P energy: -87.259 bonds (distance) P-C4' energy: -88.483 flat angles C4'-P-C4' energy: -81.933 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -112.157 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1337.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.683455 (E_RNA) where: Base-Base interactions energy: -956.700 where: short stacking energy: -372.467 Base-Backbone interact. energy: -1.004 local terms energy: -386.979324 where: bonds (distance) C4'-P energy: -69.227 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -84.819 flat angles P-C4'-P energy: -62.581 tors. eta vs tors. theta energy: -100.452 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1277.299668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.299668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.150923 (E_RNA) where: Base-Base interactions energy: -929.160 where: short stacking energy: -393.455 Base-Backbone interact. energy: 9.271 local terms energy: -371.261756 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -74.987 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -101.386 Dist. restrs. and SS energy: 13.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1237.357839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.357839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.902946 (E_RNA) where: Base-Base interactions energy: -887.735 where: short stacking energy: -375.396 Base-Backbone interact. energy: 2.751 local terms energy: -365.919405 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -70.626 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -103.961 Dist. restrs. and SS energy: 13.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1215.709410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.709410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.347686 (E_RNA) where: Base-Base interactions energy: -858.295 where: short stacking energy: -335.281 Base-Backbone interact. energy: 0.495 local terms energy: -367.547712 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -98.347 Dist. restrs. and SS energy: 9.638 (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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1166.976694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.976694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.366649 (E_RNA) where: Base-Base interactions energy: -863.342 where: short stacking energy: -363.204 Base-Backbone interact. energy: 2.372 local terms energy: -318.395935 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 12.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1610.875637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.875637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.958851 (E_RNA) where: Base-Base interactions energy: -1131.192 where: short stacking energy: -473.701 Base-Backbone interact. energy: 1.343 local terms energy: -482.109307 where: bonds (distance) C4'-P energy: -88.551 bonds (distance) P-C4' energy: -87.961 flat angles C4'-P-C4' energy: -93.465 flat angles P-C4'-P energy: -74.349 tors. eta vs tors. theta energy: -137.783 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1573.867082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.867082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.443602 (E_RNA) where: Base-Base interactions energy: -1112.293 where: short stacking energy: -451.027 Base-Backbone interact. energy: 5.064 local terms energy: -467.215513 where: bonds (distance) C4'-P energy: -83.483 bonds (distance) P-C4' energy: -82.341 flat angles C4'-P-C4' energy: -103.874 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -139.134 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1563.868383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.868383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.087505 (E_RNA) where: Base-Base interactions energy: -1099.005 where: short stacking energy: -458.883 Base-Backbone interact. energy: -2.278 local terms energy: -463.803760 where: bonds (distance) C4'-P energy: -82.825 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -91.150 flat angles P-C4'-P energy: -64.256 tors. eta vs tors. theta energy: -142.150 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1532.548063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.548063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.164178 (E_RNA) where: Base-Base interactions energy: -1097.993 where: short stacking energy: -463.536 Base-Backbone interact. energy: -0.134 local terms energy: -435.037281 where: bonds (distance) C4'-P energy: -78.423 bonds (distance) P-C4' energy: -83.754 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -53.269 tors. eta vs tors. theta energy: -133.998 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1419.389261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.389261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.881243 (E_RNA) where: Base-Base interactions energy: -1018.193 where: short stacking energy: -419.688 Base-Backbone interact. energy: 4.256 local terms energy: -409.944066 where: bonds (distance) C4'-P energy: -79.144 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -84.145 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -114.579 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1344.979117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.979117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.015610 (E_RNA) where: Base-Base interactions energy: -982.381 where: short stacking energy: -387.269 Base-Backbone interact. energy: 8.657 local terms energy: -374.291178 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -70.268 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -56.121 tors. eta vs tors. theta energy: -107.895 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1247.664257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.664257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.840774 (E_RNA) where: Base-Base interactions energy: -901.783 where: short stacking energy: -349.398 Base-Backbone interact. energy: 11.879 local terms energy: -364.936898 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -77.096 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -100.441 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1279.614437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.614437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.853385 (E_RNA) where: Base-Base interactions energy: -914.669 where: short stacking energy: -382.165 Base-Backbone interact. energy: 2.948 local terms energy: -378.132475 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -112.033 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1197.545810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.545810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.524150 (E_RNA) where: Base-Base interactions energy: -854.708 where: short stacking energy: -325.998 Base-Backbone interact. energy: 0.904 local terms energy: -353.719379 where: bonds (distance) C4'-P energy: -69.889 bonds (distance) P-C4' energy: -78.432 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1155.680562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.680562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.461453 (E_RNA) where: Base-Base interactions energy: -836.480 where: short stacking energy: -319.061 Base-Backbone interact. energy: -0.640 local terms energy: -329.341501 where: bonds (distance) C4'-P energy: -60.059 bonds (distance) P-C4' energy: -69.132 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1593.666229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.666229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.304058 (E_RNA) where: Base-Base interactions energy: -1112.677 where: short stacking energy: -468.370 Base-Backbone interact. energy: -2.127 local terms energy: -479.500341 where: bonds (distance) C4'-P energy: -81.287 bonds (distance) P-C4' energy: -91.092 flat angles C4'-P-C4' energy: -96.791 flat angles P-C4'-P energy: -72.380 tors. eta vs tors. theta energy: -137.951 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1599.285218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.285218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.804538 (E_RNA) where: Base-Base interactions energy: -1136.861 where: short stacking energy: -476.629 Base-Backbone interact. energy: -1.034 local terms energy: -461.909631 where: bonds (distance) C4'-P energy: -74.736 bonds (distance) P-C4' energy: -79.071 flat angles C4'-P-C4' energy: -95.264 flat angles P-C4'-P energy: -72.206 tors. eta vs tors. theta energy: -140.631 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1589.281947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.281947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.399361 (E_RNA) where: Base-Base interactions energy: -1143.655 where: short stacking energy: -487.146 Base-Backbone interact. energy: -1.384 local terms energy: -445.360421 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -76.551 flat angles C4'-P-C4' energy: -91.460 flat angles P-C4'-P energy: -53.103 tors. eta vs tors. theta energy: -151.097 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1527.748333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.748333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.699121 (E_RNA) where: Base-Base interactions energy: -1101.382 where: short stacking energy: -439.443 Base-Backbone interact. energy: -0.537 local terms energy: -427.780170 where: bonds (distance) C4'-P energy: -87.226 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -98.574 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -120.081 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1399.456902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.456902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.564936 (E_RNA) where: Base-Base interactions energy: -989.522 where: short stacking energy: -405.944 Base-Backbone interact. energy: -5.056 local terms energy: -410.986705 where: bonds (distance) C4'-P energy: -75.387 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -91.024 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -111.710 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1350.435427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.435427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.045062 (E_RNA) where: Base-Base interactions energy: -975.496 where: short stacking energy: -388.803 Base-Backbone interact. energy: 0.254 local terms energy: -378.803207 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -69.848 flat angles C4'-P-C4' energy: -81.145 flat angles P-C4'-P energy: -54.601 tors. eta vs tors. theta energy: -103.260 Dist. restrs. and SS energy: 3.610 (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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1311.797786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.797786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.615252 (E_RNA) where: Base-Base interactions energy: -948.835 where: short stacking energy: -377.137 Base-Backbone interact. energy: 7.897 local terms energy: -374.676726 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -83.825 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -101.633 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1236.446148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.446148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.714896 (E_RNA) where: Base-Base interactions energy: -881.466 where: short stacking energy: -358.658 Base-Backbone interact. energy: -2.293 local terms energy: -362.955437 where: bonds (distance) C4'-P energy: -74.168 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -93.975 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1282.590071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.590071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.393316 (E_RNA) where: Base-Base interactions energy: -922.293 where: short stacking energy: -373.552 Base-Backbone interact. energy: 1.990 local terms energy: -371.090003 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -83.967 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -102.478 Dist. restrs. and SS energy: 8.803 (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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1194.346202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.436120 (E_RNA) where: Base-Base interactions energy: -862.820 where: short stacking energy: -343.971 Base-Backbone interact. energy: 1.393 local terms energy: -347.009240 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -75.955 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -98.034 Dist. restrs. and SS energy: 14.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1585.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.022356 (E_RNA) where: Base-Base interactions energy: -1119.513 where: short stacking energy: -470.603 Base-Backbone interact. energy: -1.012 local terms energy: -465.497181 where: bonds (distance) C4'-P energy: -87.883 bonds (distance) P-C4' energy: -83.138 flat angles C4'-P-C4' energy: -93.401 flat angles P-C4'-P energy: -70.907 tors. eta vs tors. theta energy: -130.168 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1597.272818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.272818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.425841 (E_RNA) where: Base-Base interactions energy: -1119.905 where: short stacking energy: -455.545 Base-Backbone interact. energy: -1.623 local terms energy: -476.897894 where: bonds (distance) C4'-P energy: -79.168 bonds (distance) P-C4' energy: -92.314 flat angles C4'-P-C4' energy: -95.589 flat angles P-C4'-P energy: -67.581 tors. eta vs tors. theta energy: -142.246 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1575.100210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.848832 (E_RNA) where: Base-Base interactions energy: -1122.748 where: short stacking energy: -477.324 Base-Backbone interact. energy: -0.691 local terms energy: -452.409230 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -81.033 flat angles C4'-P-C4' energy: -101.047 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -143.924 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1523.831340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.887368 (E_RNA) where: Base-Base interactions energy: -1084.636 where: short stacking energy: -427.885 Base-Backbone interact. energy: -1.209 local terms energy: -440.043047 where: bonds (distance) C4'-P energy: -90.568 bonds (distance) P-C4' energy: -74.653 flat angles C4'-P-C4' energy: -93.514 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -124.643 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1377.815259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.815259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.502131 (E_RNA) where: Base-Base interactions energy: -990.610 where: short stacking energy: -412.583 Base-Backbone interact. energy: -0.837 local terms energy: -393.055050 where: bonds (distance) C4'-P energy: -75.772 bonds (distance) P-C4' energy: -74.382 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -119.180 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1374.586921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.586921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.167120 (E_RNA) where: Base-Base interactions energy: -1003.302 where: short stacking energy: -407.996 Base-Backbone interact. energy: 6.690 local terms energy: -381.555160 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -83.427 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -112.993 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1329.545070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.545070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.300768 (E_RNA) where: Base-Base interactions energy: -955.363 where: short stacking energy: -400.360 Base-Backbone interact. energy: 0.300 local terms energy: -384.237544 where: bonds (distance) C4'-P energy: -76.700 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -78.926 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -112.864 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1268.670709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.670709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.552198 (E_RNA) where: Base-Base interactions energy: -925.952 where: short stacking energy: -378.172 Base-Backbone interact. energy: -1.696 local terms energy: -347.904297 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -103.389 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1165.166616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.166616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.946874 (E_RNA) where: Base-Base interactions energy: -840.013 where: short stacking energy: -325.952 Base-Backbone interact. energy: 9.336 local terms energy: -348.270686 where: bonds (distance) C4'-P energy: -81.676 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -92.866 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1159.054207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.054207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.033272 (E_RNA) where: Base-Base interactions energy: -818.466 where: short stacking energy: -329.873 Base-Backbone interact. energy: -2.563 local terms energy: -351.004492 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -68.726 flat angles C4'-P-C4' energy: -79.451 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -93.240 Dist. restrs. and SS energy: 12.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1604.776481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.776481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.659218 (E_RNA) where: Base-Base interactions energy: -1138.801 where: short stacking energy: -468.736 Base-Backbone interact. energy: 3.053 local terms energy: -469.911520 where: bonds (distance) C4'-P energy: -87.583 bonds (distance) P-C4' energy: -84.497 flat angles C4'-P-C4' energy: -90.467 flat angles P-C4'-P energy: -69.803 tors. eta vs tors. theta energy: -137.562 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1611.455194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.455194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.066401 (E_RNA) where: Base-Base interactions energy: -1164.901 where: short stacking energy: -482.265 Base-Backbone interact. energy: -2.081 local terms energy: -445.084527 where: bonds (distance) C4'-P energy: -76.711 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -68.321 tors. eta vs tors. theta energy: -135.712 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1567.418634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.418634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.313055 (E_RNA) where: Base-Base interactions energy: -1103.619 where: short stacking energy: -447.261 Base-Backbone interact. energy: 1.150 local terms energy: -465.844047 where: bonds (distance) C4'-P energy: -80.873 bonds (distance) P-C4' energy: -82.033 flat angles C4'-P-C4' energy: -100.945 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -137.967 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1521.185090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.185090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.896568 (E_RNA) where: Base-Base interactions energy: -1073.455 where: short stacking energy: -446.143 Base-Backbone interact. energy: 1.559 local terms energy: -451.000209 where: bonds (distance) C4'-P energy: -78.314 bonds (distance) P-C4' energy: -84.031 flat angles C4'-P-C4' energy: -95.615 flat angles P-C4'-P energy: -66.313 tors. eta vs tors. theta energy: -126.728 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1410.415414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.415414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.276838 (E_RNA) where: Base-Base interactions energy: -1005.722 where: short stacking energy: -398.579 Base-Backbone interact. energy: 4.693 local terms energy: -418.248098 where: bonds (distance) C4'-P energy: -75.497 bonds (distance) P-C4' energy: -77.347 flat angles C4'-P-C4' energy: -93.847 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -114.891 Dist. restrs. and SS energy: 8.861 (S_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: 394 Temperature: 1.150000 Total energy: -1351.071820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.071820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.470825 (E_RNA) where: Base-Base interactions energy: -981.765 where: short stacking energy: -391.297 Base-Backbone interact. energy: 4.628 local terms energy: -380.333371 where: bonds (distance) C4'-P energy: -67.262 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -101.257 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1303.830077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.830077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.568301 (E_RNA) where: Base-Base interactions energy: -937.851 where: short stacking energy: -369.147 Base-Backbone interact. energy: -2.782 local terms energy: -372.935248 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -99.045 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1284.217952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.217952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.625382 (E_RNA) where: Base-Base interactions energy: -930.259 where: short stacking energy: -368.883 Base-Backbone interact. energy: -0.754 local terms energy: -360.612898 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -84.943 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -100.888 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1185.737919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.737919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.307800 (E_RNA) where: Base-Base interactions energy: -852.586 where: short stacking energy: -343.836 Base-Backbone interact. energy: 1.658 local terms energy: -346.379709 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -87.073 Dist. restrs. and SS energy: 11.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1130.270471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.270471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.963375 (E_RNA) where: Base-Base interactions energy: -824.755 where: short stacking energy: -335.391 Base-Backbone interact. energy: -0.563 local terms energy: -323.645901 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: 18.693 (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: 395 Temperature: 0.900000 Total energy: -1589.561934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.561934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.293707 (E_RNA) where: Base-Base interactions energy: -1098.504 where: short stacking energy: -447.817 Base-Backbone interact. energy: -3.160 local terms energy: -488.629013 where: bonds (distance) C4'-P energy: -89.523 bonds (distance) P-C4' energy: -88.240 flat angles C4'-P-C4' energy: -105.703 flat angles P-C4'-P energy: -68.837 tors. eta vs tors. theta energy: -136.327 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1611.960372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.960372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.998137 (E_RNA) where: Base-Base interactions energy: -1145.593 where: short stacking energy: -471.796 Base-Backbone interact. energy: -0.332 local terms energy: -467.073694 where: bonds (distance) C4'-P energy: -87.101 bonds (distance) P-C4' energy: -77.192 flat angles C4'-P-C4' energy: -93.362 flat angles P-C4'-P energy: -67.541 tors. eta vs tors. theta energy: -141.877 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1558.945301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.945301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.232551 (E_RNA) where: Base-Base interactions energy: -1108.889 where: short stacking energy: -445.571 Base-Backbone interact. energy: -1.232 local terms energy: -450.111628 where: bonds (distance) C4'-P energy: -82.054 bonds (distance) P-C4' energy: -89.312 flat angles C4'-P-C4' energy: -85.427 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -130.987 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1496.156790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.156790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.739383 (E_RNA) where: Base-Base interactions energy: -1076.486 where: short stacking energy: -428.292 Base-Backbone interact. energy: -2.794 local terms energy: -417.459983 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -75.484 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -64.060 tors. eta vs tors. theta energy: -123.531 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1407.928694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.928694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.159932 (E_RNA) where: Base-Base interactions energy: -997.383 where: short stacking energy: -418.897 Base-Backbone interact. energy: 4.274 local terms energy: -423.050982 where: bonds (distance) C4'-P energy: -71.782 bonds (distance) P-C4' energy: -83.229 flat angles C4'-P-C4' energy: -95.084 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -110.138 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1361.798581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.798581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.811572 (E_RNA) where: Base-Base interactions energy: -983.767 where: short stacking energy: -393.819 Base-Backbone interact. energy: 4.799 local terms energy: -388.843914 where: bonds (distance) C4'-P energy: -74.146 bonds (distance) P-C4' energy: -74.039 flat angles C4'-P-C4' energy: -88.252 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -100.898 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1307.695232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.695232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.935372 (E_RNA) where: Base-Base interactions energy: -951.088 where: short stacking energy: -371.407 Base-Backbone interact. energy: 0.213 local terms energy: -361.060334 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -74.910 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -104.727 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1280.721418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.721418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.197755 (E_RNA) where: Base-Base interactions energy: -929.255 where: short stacking energy: -377.859 Base-Backbone interact. energy: 2.593 local terms energy: -361.536626 where: bonds (distance) C4'-P energy: -69.952 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -81.525 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1205.635728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.635728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.928347 (E_RNA) where: Base-Base interactions energy: -882.821 where: short stacking energy: -360.229 Base-Backbone interact. energy: 2.572 local terms energy: -335.678435 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -81.741 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -99.143 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1062.385540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.385540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.608362 (E_RNA) where: Base-Base interactions energy: -762.981 where: short stacking energy: -291.817 Base-Backbone interact. energy: 4.286 local terms energy: -321.913531 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -81.192 Dist. restrs. and SS energy: 18.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1616.267676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.267676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.149564 (E_RNA) where: Base-Base interactions energy: -1146.054 where: short stacking energy: -469.728 Base-Backbone interact. energy: 0.409 local terms energy: -471.504762 where: bonds (distance) C4'-P energy: -79.492 bonds (distance) P-C4' energy: -86.941 flat angles C4'-P-C4' energy: -87.804 flat angles P-C4'-P energy: -70.324 tors. eta vs tors. theta energy: -146.944 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1554.079727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.079727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.591728 (E_RNA) where: Base-Base interactions energy: -1093.931 where: short stacking energy: -450.682 Base-Backbone interact. energy: 0.437 local terms energy: -462.097369 where: bonds (distance) C4'-P energy: -83.427 bonds (distance) P-C4' energy: -88.502 flat angles C4'-P-C4' energy: -89.868 flat angles P-C4'-P energy: -69.961 tors. eta vs tors. theta energy: -130.340 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1559.664371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.664371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.036354 (E_RNA) where: Base-Base interactions energy: -1110.905 where: short stacking energy: -444.744 Base-Backbone interact. energy: -1.402 local terms energy: -448.728527 where: bonds (distance) C4'-P energy: -77.348 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -92.993 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -132.948 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1514.692732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.692732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.481059 (E_RNA) where: Base-Base interactions energy: -1073.261 where: short stacking energy: -452.753 Base-Backbone interact. energy: -0.357 local terms energy: -443.863006 where: bonds (distance) C4'-P energy: -75.435 bonds (distance) P-C4' energy: -80.262 flat angles C4'-P-C4' energy: -91.331 flat angles P-C4'-P energy: -64.673 tors. eta vs tors. theta energy: -132.161 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1372.563284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.563284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.503356 (E_RNA) where: Base-Base interactions energy: -1000.526 where: short stacking energy: -413.563 Base-Backbone interact. energy: 3.867 local terms energy: -385.844959 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -84.441 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -108.709 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1375.394983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.394983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.562726 (E_RNA) where: Base-Base interactions energy: -986.762 where: short stacking energy: -387.271 Base-Backbone interact. energy: 1.745 local terms energy: -394.545687 where: bonds (distance) C4'-P energy: -66.248 bonds (distance) P-C4' energy: -84.401 flat angles C4'-P-C4' energy: -85.022 flat angles P-C4'-P energy: -56.795 tors. eta vs tors. theta energy: -102.079 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1336.136105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.136105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.387756 (E_RNA) where: Base-Base interactions energy: -972.170 where: short stacking energy: -380.205 Base-Backbone interact. energy: 1.508 local terms energy: -369.726308 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -76.487 flat angles C4'-P-C4' energy: -84.433 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -96.467 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1308.385467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.385467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.831998 (E_RNA) where: Base-Base interactions energy: -941.999 where: short stacking energy: -381.291 Base-Backbone interact. energy: -2.652 local terms energy: -370.181048 where: bonds (distance) C4'-P energy: -61.058 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -79.767 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -103.641 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1167.455244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.455244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.704688 (E_RNA) where: Base-Base interactions energy: -816.658 where: short stacking energy: -330.979 Base-Backbone interact. energy: 4.337 local terms energy: -369.383203 where: bonds (distance) C4'-P energy: -73.312 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -84.214 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -98.972 Dist. restrs. and SS energy: 14.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1071.554615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.554615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.120384 (E_RNA) where: Base-Base interactions energy: -778.981 where: short stacking energy: -319.937 Base-Backbone interact. energy: -2.206 local terms energy: -305.933744 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -74.534 Dist. restrs. and SS energy: 15.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1644.557900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.557900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.147309 (E_RNA) where: Base-Base interactions energy: -1154.018 where: short stacking energy: -481.509 Base-Backbone interact. energy: -2.466 local terms energy: -488.663391 where: bonds (distance) C4'-P energy: -77.825 bonds (distance) P-C4' energy: -89.569 flat angles C4'-P-C4' energy: -98.784 flat angles P-C4'-P energy: -72.234 tors. eta vs tors. theta energy: -150.251 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1559.808424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.808424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.593447 (E_RNA) where: Base-Base interactions energy: -1111.438 where: short stacking energy: -463.246 Base-Backbone interact. energy: 8.072 local terms energy: -457.226669 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -89.096 flat angles C4'-P-C4' energy: -88.463 flat angles P-C4'-P energy: -67.695 tors. eta vs tors. theta energy: -135.520 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1578.994505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.994505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.155670 (E_RNA) where: Base-Base interactions energy: -1110.284 where: short stacking energy: -465.717 Base-Backbone interact. energy: 0.472 local terms energy: -470.343546 where: bonds (distance) C4'-P energy: -82.757 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -95.077 flat angles P-C4'-P energy: -69.860 tors. eta vs tors. theta energy: -143.126 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1527.708529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.708529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.668340 (E_RNA) where: Base-Base interactions energy: -1080.191 where: short stacking energy: -435.528 Base-Backbone interact. energy: 0.132 local terms energy: -448.608941 where: bonds (distance) C4'-P energy: -83.287 bonds (distance) P-C4' energy: -80.933 flat angles C4'-P-C4' energy: -96.656 flat angles P-C4'-P energy: -59.649 tors. eta vs tors. theta energy: -128.084 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1382.473874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.473874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.089158 (E_RNA) where: Base-Base interactions energy: -1006.177 where: short stacking energy: -417.065 Base-Backbone interact. energy: 3.259 local terms energy: -383.171980 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -117.626 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1376.741710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.741710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.752990 (E_RNA) where: Base-Base interactions energy: -1005.941 where: short stacking energy: -405.846 Base-Backbone interact. energy: -0.354 local terms energy: -374.458377 where: bonds (distance) C4'-P energy: -77.588 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -104.821 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1373.828866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.828866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.592941 (E_RNA) where: Base-Base interactions energy: -993.883 where: short stacking energy: -387.069 Base-Backbone interact. energy: -0.550 local terms energy: -382.159647 where: bonds (distance) C4'-P energy: -69.702 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -85.459 flat angles P-C4'-P energy: -60.009 tors. eta vs tors. theta energy: -109.682 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1257.272960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.272960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.226013 (E_RNA) where: Base-Base interactions energy: -921.479 where: short stacking energy: -349.655 Base-Backbone interact. energy: 1.494 local terms energy: -342.241047 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -59.894 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -97.480 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1166.467037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.467037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.544867 (E_RNA) where: Base-Base interactions energy: -862.236 where: short stacking energy: -329.928 Base-Backbone interact. energy: 2.456 local terms energy: -321.764531 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -67.091 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -85.853 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1102.469944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.469944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.122163 (E_RNA) where: Base-Base interactions energy: -797.083 where: short stacking energy: -306.223 Base-Backbone interact. energy: 1.053 local terms energy: -322.092555 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -69.240 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -89.580 Dist. restrs. and SS energy: 15.652 (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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1630.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.148406 (E_RNA) where: Base-Base interactions energy: -1140.891 where: short stacking energy: -490.392 Base-Backbone interact. energy: -1.541 local terms energy: -489.716853 where: bonds (distance) C4'-P energy: -83.415 bonds (distance) P-C4' energy: -82.360 flat angles C4'-P-C4' energy: -101.028 flat angles P-C4'-P energy: -71.859 tors. eta vs tors. theta energy: -151.055 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: 398 Temperature: 0.950000 Total energy: -1570.592501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.592501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.328679 (E_RNA) where: Base-Base interactions energy: -1114.104 where: short stacking energy: -455.048 Base-Backbone interact. energy: -0.848 local terms energy: -456.376663 where: bonds (distance) C4'-P energy: -76.777 bonds (distance) P-C4' energy: -79.509 flat angles C4'-P-C4' energy: -95.555 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -143.204 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1580.720146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.720146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.511532 (E_RNA) where: Base-Base interactions energy: -1107.366 where: short stacking energy: -470.992 Base-Backbone interact. energy: -2.372 local terms energy: -471.773636 where: bonds (distance) C4'-P energy: -85.316 bonds (distance) P-C4' energy: -88.195 flat angles C4'-P-C4' energy: -97.355 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -140.731 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1516.339526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.339526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.777181 (E_RNA) where: Base-Base interactions energy: -1083.472 where: short stacking energy: -452.142 Base-Backbone interact. energy: 7.753 local terms energy: -442.058006 where: bonds (distance) C4'-P energy: -79.868 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -67.193 tors. eta vs tors. theta energy: -144.089 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1407.574897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.574897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.552671 (E_RNA) where: Base-Base interactions energy: -1003.628 where: short stacking energy: -396.212 Base-Backbone interact. energy: 0.037 local terms energy: -409.961726 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -88.858 flat angles C4'-P-C4' energy: -87.083 flat angles P-C4'-P energy: -57.899 tors. eta vs tors. theta energy: -109.275 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1393.012698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.012698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.734064 (E_RNA) where: Base-Base interactions energy: -1028.179 where: short stacking energy: -407.658 Base-Backbone interact. energy: 2.942 local terms energy: -373.497260 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -96.164 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -111.509 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: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1325.160959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.160959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.053556 (E_RNA) where: Base-Base interactions energy: -970.219 where: short stacking energy: -368.527 Base-Backbone interact. energy: 5.032 local terms energy: -361.866459 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -70.908 flat angles C4'-P-C4' energy: -74.336 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -97.836 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1276.421311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.421311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.246900 (E_RNA) where: Base-Base interactions energy: -921.296 where: short stacking energy: -392.024 Base-Backbone interact. energy: -2.260 local terms energy: -362.690950 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -95.748 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1183.856245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.856245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.185564 (E_RNA) where: Base-Base interactions energy: -848.509 where: short stacking energy: -335.562 Base-Backbone interact. energy: -0.151 local terms energy: -342.526089 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -67.848 flat angles C4'-P-C4' energy: -75.270 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -91.607 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1124.641119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.641119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.859405 (E_RNA) where: Base-Base interactions energy: -813.677 where: short stacking energy: -333.746 Base-Backbone interact. energy: -1.636 local terms energy: -324.546349 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: 15.218 (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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1630.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.833806 (E_RNA) where: Base-Base interactions energy: -1143.528 where: short stacking energy: -461.774 Base-Backbone interact. energy: -1.101 local terms energy: -487.204715 where: bonds (distance) C4'-P energy: -88.539 bonds (distance) P-C4' energy: -84.475 flat angles C4'-P-C4' energy: -96.921 flat angles P-C4'-P energy: -80.755 tors. eta vs tors. theta energy: -136.514 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1579.657142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.657142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.515548 (E_RNA) where: Base-Base interactions energy: -1120.211 where: short stacking energy: -455.116 Base-Backbone interact. energy: 5.165 local terms energy: -465.469791 where: bonds (distance) C4'-P energy: -84.817 bonds (distance) P-C4' energy: -82.634 flat angles C4'-P-C4' energy: -94.230 flat angles P-C4'-P energy: -65.115 tors. eta vs tors. theta energy: -138.674 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1588.548093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.548093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.552433 (E_RNA) where: Base-Base interactions energy: -1124.840 where: short stacking energy: -464.123 Base-Backbone interact. energy: 0.205 local terms energy: -464.917318 where: bonds (distance) C4'-P energy: -75.531 bonds (distance) P-C4' energy: -83.415 flat angles C4'-P-C4' energy: -100.644 flat angles P-C4'-P energy: -63.497 tors. eta vs tors. theta energy: -141.831 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1524.450179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.450179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.566707 (E_RNA) where: Base-Base interactions energy: -1109.930 where: short stacking energy: -457.407 Base-Backbone interact. energy: 6.575 local terms energy: -422.212404 where: bonds (distance) C4'-P energy: -74.510 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -88.882 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -141.433 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1409.591273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.591273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.789748 (E_RNA) where: Base-Base interactions energy: -1004.013 where: short stacking energy: -418.813 Base-Backbone interact. energy: -2.846 local terms energy: -405.931170 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -97.473 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -114.366 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1386.229649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.229649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.164015 (E_RNA) where: Base-Base interactions energy: -1006.763 where: short stacking energy: -409.692 Base-Backbone interact. energy: 9.832 local terms energy: -397.233508 where: bonds (distance) C4'-P energy: -70.202 bonds (distance) P-C4' energy: -64.528 flat angles C4'-P-C4' energy: -91.035 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -114.243 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1314.913113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.913113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.912020 (E_RNA) where: Base-Base interactions energy: -954.017 where: short stacking energy: -394.419 Base-Backbone interact. energy: -1.360 local terms energy: -363.534139 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -80.161 flat angles P-C4'-P energy: -49.761 tors. eta vs tors. theta energy: -107.275 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1230.207012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.207012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.333226 (E_RNA) where: Base-Base interactions energy: -900.570 where: short stacking energy: -368.465 Base-Backbone interact. energy: 2.394 local terms energy: -341.157858 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -53.395 tors. eta vs tors. theta energy: -100.025 Dist. restrs. and SS energy: 9.126 (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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1242.717138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.717138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.689246 (E_RNA) where: Base-Base interactions energy: -896.983 where: short stacking energy: -375.483 Base-Backbone interact. energy: -1.756 local terms energy: -355.949368 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -74.331 flat angles C4'-P-C4' energy: -83.529 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -100.059 Dist. restrs. and SS energy: 11.972 (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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1109.024933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.024933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.927242 (E_RNA) where: Base-Base interactions energy: -803.651 where: short stacking energy: -338.913 Base-Backbone interact. energy: 5.516 local terms energy: -330.792362 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -76.324 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -81.886 Dist. restrs. and SS energy: 19.902 (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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1615.287075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.287075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.265630 (E_RNA) where: Base-Base interactions energy: -1131.087 where: short stacking energy: -480.081 Base-Backbone interact. energy: -0.502 local terms energy: -484.676984 where: bonds (distance) C4'-P energy: -80.406 bonds (distance) P-C4' energy: -86.410 flat angles C4'-P-C4' energy: -97.696 flat angles P-C4'-P energy: -77.375 tors. eta vs tors. theta energy: -142.791 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1552.638612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.638612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.312871 (E_RNA) where: Base-Base interactions energy: -1089.700 where: short stacking energy: -453.644 Base-Backbone interact. energy: -1.589 local terms energy: -463.024479 where: bonds (distance) C4'-P energy: -83.745 bonds (distance) P-C4' energy: -88.892 flat angles C4'-P-C4' energy: -88.659 flat angles P-C4'-P energy: -69.687 tors. eta vs tors. theta energy: -132.041 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1556.928058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.928058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.334384 (E_RNA) where: Base-Base interactions energy: -1111.869 where: short stacking energy: -462.432 Base-Backbone interact. energy: -2.824 local terms energy: -443.641455 where: bonds (distance) C4'-P energy: -62.771 bonds (distance) P-C4' energy: -68.043 flat angles C4'-P-C4' energy: -104.938 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -143.278 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1528.072964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.072964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.222135 (E_RNA) where: Base-Base interactions energy: -1082.418 where: short stacking energy: -438.540 Base-Backbone interact. energy: -0.934 local terms energy: -445.869966 where: bonds (distance) C4'-P energy: -70.867 bonds (distance) P-C4' energy: -79.207 flat angles C4'-P-C4' energy: -99.827 flat angles P-C4'-P energy: -69.193 tors. eta vs tors. theta energy: -126.776 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1462.535463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.535463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.871165 (E_RNA) where: Base-Base interactions energy: -1025.439 where: short stacking energy: -427.199 Base-Backbone interact. energy: -2.403 local terms energy: -438.029444 where: bonds (distance) C4'-P energy: -73.112 bonds (distance) P-C4' energy: -83.212 flat angles C4'-P-C4' energy: -98.741 flat angles P-C4'-P energy: -61.443 tors. eta vs tors. theta energy: -121.522 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1372.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.359537 (E_RNA) where: Base-Base interactions energy: -972.693 where: short stacking energy: -397.835 Base-Backbone interact. energy: 2.280 local terms energy: -405.947198 where: bonds (distance) C4'-P energy: -72.134 bonds (distance) P-C4' energy: -80.359 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -58.994 tors. eta vs tors. theta energy: -116.902 Dist. restrs. and SS energy: 4.290 (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: 400 Temperature: 1.200000 Total energy: -1299.409015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.409015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.364976 (E_RNA) where: Base-Base interactions energy: -944.317 where: short stacking energy: -377.613 Base-Backbone interact. energy: -0.989 local terms energy: -362.058800 where: bonds (distance) C4'-P energy: -61.568 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -78.326 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -106.169 Dist. restrs. and SS energy: 7.956 (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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1206.670884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.473247 (E_RNA) where: Base-Base interactions energy: -883.520 where: short stacking energy: -343.307 Base-Backbone interact. energy: -1.512 local terms energy: -328.440432 where: bonds (distance) C4'-P energy: -75.062 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1200.154429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.154429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.890520 (E_RNA) where: Base-Base interactions energy: -871.847 where: short stacking energy: -357.551 Base-Backbone interact. energy: -1.547 local terms energy: -332.496104 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -94.791 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1064.477491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.477491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.389629 (E_RNA) where: Base-Base interactions energy: -761.422 where: short stacking energy: -320.530 Base-Backbone interact. energy: -0.882 local terms energy: -326.085435 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -80.011 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: 23.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1615.888595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.888595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.218935 (E_RNA) where: Base-Base interactions energy: -1125.665 where: short stacking energy: -481.600 Base-Backbone interact. energy: -2.353 local terms energy: -489.201302 where: bonds (distance) C4'-P energy: -84.626 bonds (distance) P-C4' energy: -84.590 flat angles C4'-P-C4' energy: -100.050 flat angles P-C4'-P energy: -74.927 tors. eta vs tors. theta energy: -145.009 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1592.838410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.978600 (E_RNA) where: Base-Base interactions energy: -1121.043 where: short stacking energy: -472.934 Base-Backbone interact. energy: 3.523 local terms energy: -476.458810 where: bonds (distance) C4'-P energy: -80.530 bonds (distance) P-C4' energy: -83.389 flat angles C4'-P-C4' energy: -98.949 flat angles P-C4'-P energy: -69.857 tors. eta vs tors. theta energy: -143.735 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1532.188123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.188123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.339534 (E_RNA) where: Base-Base interactions energy: -1087.660 where: short stacking energy: -453.795 Base-Backbone interact. energy: -0.068 local terms energy: -445.611742 where: bonds (distance) C4'-P energy: -74.947 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -98.585 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -136.099 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1540.390358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.390358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.365324 (E_RNA) where: Base-Base interactions energy: -1091.674 where: short stacking energy: -443.813 Base-Backbone interact. energy: -0.930 local terms energy: -449.761368 where: bonds (distance) C4'-P energy: -86.471 bonds (distance) P-C4' energy: -77.228 flat angles C4'-P-C4' energy: -91.909 flat angles P-C4'-P energy: -64.497 tors. eta vs tors. theta energy: -129.657 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1407.085618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.085618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.639311 (E_RNA) where: Base-Base interactions energy: -1003.420 where: short stacking energy: -392.905 Base-Backbone interact. energy: 6.195 local terms energy: -412.415123 where: bonds (distance) C4'-P energy: -82.765 bonds (distance) P-C4' energy: -82.225 flat angles C4'-P-C4' energy: -88.694 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -104.418 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: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1389.112061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.112061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.057449 (E_RNA) where: Base-Base interactions energy: -951.167 where: short stacking energy: -400.580 Base-Backbone interact. energy: -1.554 local terms energy: -446.337070 where: bonds (distance) C4'-P energy: -82.394 bonds (distance) P-C4' energy: -83.082 flat angles C4'-P-C4' energy: -91.192 flat angles P-C4'-P energy: -71.359 tors. eta vs tors. theta energy: -118.310 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1309.672938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.672938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.929549 (E_RNA) where: Base-Base interactions energy: -923.150 where: short stacking energy: -377.155 Base-Backbone interact. energy: 0.030 local terms energy: -392.808901 where: bonds (distance) C4'-P energy: -74.102 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -86.946 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -106.325 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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1292.519703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.519703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.028955 (E_RNA) where: Base-Base interactions energy: -915.482 where: short stacking energy: -374.821 Base-Backbone interact. energy: -1.035 local terms energy: -382.511778 where: bonds (distance) C4'-P energy: -63.798 bonds (distance) P-C4' energy: -84.270 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -109.091 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1184.742362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.742362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.624717 (E_RNA) where: Base-Base interactions energy: -850.414 where: short stacking energy: -345.861 Base-Backbone interact. energy: 2.519 local terms energy: -348.729847 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -84.124 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -85.411 Dist. restrs. and SS energy: 11.882 (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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1102.735910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.735910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.916957 (E_RNA) where: Base-Base interactions energy: -781.194 where: short stacking energy: -334.830 Base-Backbone interact. energy: -1.297 local terms energy: -334.426041 where: bonds (distance) C4'-P energy: -71.454 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -52.403 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: 14.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1636.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.414317 (E_RNA) where: Base-Base interactions energy: -1138.946 where: short stacking energy: -482.158 Base-Backbone interact. energy: -2.401 local terms energy: -496.067995 where: bonds (distance) C4'-P energy: -84.785 bonds (distance) P-C4' energy: -88.430 flat angles C4'-P-C4' energy: -102.913 flat angles P-C4'-P energy: -68.710 tors. eta vs tors. theta energy: -151.231 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1583.943268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.943268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.979829 (E_RNA) where: Base-Base interactions energy: -1117.662 where: short stacking energy: -472.427 Base-Backbone interact. energy: -1.289 local terms energy: -466.028858 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -80.278 flat angles C4'-P-C4' energy: -95.009 flat angles P-C4'-P energy: -62.181 tors. eta vs tors. theta energy: -146.628 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1559.833728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.833728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.262141 (E_RNA) where: Base-Base interactions energy: -1106.834 where: short stacking energy: -482.526 Base-Backbone interact. energy: 0.310 local terms energy: -454.737855 where: bonds (distance) C4'-P energy: -81.114 bonds (distance) P-C4' energy: -86.049 flat angles C4'-P-C4' energy: -95.045 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -131.500 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1508.966225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.966225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.226181 (E_RNA) where: Base-Base interactions energy: -1077.637 where: short stacking energy: -438.009 Base-Backbone interact. energy: 1.336 local terms energy: -433.924974 where: bonds (distance) C4'-P energy: -74.052 bonds (distance) P-C4' energy: -76.837 flat angles C4'-P-C4' energy: -91.219 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -132.459 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: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1378.888184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.888184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.187444 (E_RNA) where: Base-Base interactions energy: -989.007 where: short stacking energy: -406.522 Base-Backbone interact. energy: -3.278 local terms energy: -392.902754 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -69.204 flat angles C4'-P-C4' energy: -91.126 flat angles P-C4'-P energy: -63.706 tors. eta vs tors. theta energy: -99.973 Dist. restrs. and SS energy: 6.299 (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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1371.881619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.881619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.252129 (E_RNA) where: Base-Base interactions energy: -975.620 where: short stacking energy: -412.324 Base-Backbone interact. energy: -0.985 local terms energy: -404.647323 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -74.712 flat angles C4'-P-C4' energy: -80.198 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -113.640 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1312.835981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.835981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.682755 (E_RNA) where: Base-Base interactions energy: -932.582 where: short stacking energy: -402.657 Base-Backbone interact. energy: -0.816 local terms energy: -388.284360 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -106.554 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1261.880083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.880083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.753216 (E_RNA) where: Base-Base interactions energy: -901.129 where: short stacking energy: -363.432 Base-Backbone interact. energy: 0.150 local terms energy: -377.774435 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -80.502 flat angles C4'-P-C4' energy: -78.189 flat angles P-C4'-P energy: -50.986 tors. eta vs tors. theta energy: -104.980 Dist. restrs. and SS energy: 16.873 (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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1187.523864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.523864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.319533 (E_RNA) where: Base-Base interactions energy: -825.028 where: short stacking energy: -353.124 Base-Backbone interact. energy: 2.083 local terms energy: -375.375221 where: bonds (distance) C4'-P energy: -70.433 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -79.480 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -105.150 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1195.469560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.469560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.121878 (E_RNA) where: Base-Base interactions energy: -857.944 where: short stacking energy: -342.436 Base-Backbone interact. energy: -0.962 local terms energy: -350.215586 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -79.798 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -98.683 Dist. restrs. and SS energy: 13.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1615.071717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.071717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.273434 (E_RNA) where: Base-Base interactions energy: -1148.737 where: short stacking energy: -487.836 Base-Backbone interact. energy: -1.448 local terms energy: -466.088324 where: bonds (distance) C4'-P energy: -69.885 bonds (distance) P-C4' energy: -85.122 flat angles C4'-P-C4' energy: -98.858 flat angles P-C4'-P energy: -71.821 tors. eta vs tors. theta energy: -140.402 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1595.883294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.883294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.717485 (E_RNA) where: Base-Base interactions energy: -1121.331 where: short stacking energy: -478.972 Base-Backbone interact. energy: -1.050 local terms energy: -474.336892 where: bonds (distance) C4'-P energy: -86.367 bonds (distance) P-C4' energy: -78.256 flat angles C4'-P-C4' energy: -101.705 flat angles P-C4'-P energy: -59.344 tors. eta vs tors. theta energy: -148.665 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: 403 Temperature: 1.000000 Total energy: -1548.241549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.241549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.164679 (E_RNA) where: Base-Base interactions energy: -1086.073 where: short stacking energy: -448.700 Base-Backbone interact. energy: -1.164 local terms energy: -461.927591 where: bonds (distance) C4'-P energy: -76.685 bonds (distance) P-C4' energy: -86.214 flat angles C4'-P-C4' energy: -94.961 flat angles P-C4'-P energy: -73.688 tors. eta vs tors. theta energy: -130.380 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1497.785775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.785775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.476521 (E_RNA) where: Base-Base interactions energy: -1073.609 where: short stacking energy: -435.912 Base-Backbone interact. energy: -0.042 local terms energy: -426.825662 where: bonds (distance) C4'-P energy: -72.615 bonds (distance) P-C4' energy: -74.909 flat angles C4'-P-C4' energy: -88.935 flat angles P-C4'-P energy: -68.704 tors. eta vs tors. theta energy: -121.663 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1397.725408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.725408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.011613 (E_RNA) where: Base-Base interactions energy: -991.081 where: short stacking energy: -406.380 Base-Backbone interact. energy: 2.647 local terms energy: -412.577478 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -98.432 flat angles P-C4'-P energy: -64.839 tors. eta vs tors. theta energy: -111.982 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1351.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.449368 (E_RNA) where: Base-Base interactions energy: -991.016 where: short stacking energy: -416.811 Base-Backbone interact. energy: 7.302 local terms energy: -380.735927 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -88.832 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -109.497 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1335.240813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.240813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.347320 (E_RNA) where: Base-Base interactions energy: -959.076 where: short stacking energy: -383.044 Base-Backbone interact. energy: 4.454 local terms energy: -388.725768 where: bonds (distance) C4'-P energy: -78.888 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -83.378 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -110.319 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1183.990532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.990532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.420239 (E_RNA) where: Base-Base interactions energy: -817.712 where: short stacking energy: -349.328 Base-Backbone interact. energy: -0.700 local terms energy: -386.008108 where: bonds (distance) C4'-P energy: -78.608 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -92.486 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -96.724 Dist. restrs. and SS energy: 20.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1250.571917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.571917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.807817 (E_RNA) where: Base-Base interactions energy: -916.321 where: short stacking energy: -379.910 Base-Backbone interact. energy: 2.304 local terms energy: -347.791056 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -64.131 flat angles C4'-P-C4' energy: -85.389 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -98.042 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: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1166.307646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.307646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.605479 (E_RNA) where: Base-Base interactions energy: -828.277 where: short stacking energy: -347.697 Base-Backbone interact. energy: -0.234 local terms energy: -350.095178 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -96.469 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1626.938127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.938127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.501984 (E_RNA) where: Base-Base interactions energy: -1129.447 where: short stacking energy: -460.950 Base-Backbone interact. energy: -1.257 local terms energy: -496.797428 where: bonds (distance) C4'-P energy: -91.675 bonds (distance) P-C4' energy: -89.316 flat angles C4'-P-C4' energy: -102.140 flat angles P-C4'-P energy: -68.808 tors. eta vs tors. theta energy: -144.859 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1607.440655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.440655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.294260 (E_RNA) where: Base-Base interactions energy: -1138.088 where: short stacking energy: -466.689 Base-Backbone interact. energy: -1.195 local terms energy: -469.011328 where: bonds (distance) C4'-P energy: -84.395 bonds (distance) P-C4' energy: -86.556 flat angles C4'-P-C4' energy: -96.730 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -144.265 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1556.837913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.837913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.063213 (E_RNA) where: Base-Base interactions energy: -1115.313 where: short stacking energy: -471.958 Base-Backbone interact. energy: -0.585 local terms energy: -442.165155 where: bonds (distance) C4'-P energy: -79.310 bonds (distance) P-C4' energy: -78.502 flat angles C4'-P-C4' energy: -86.677 flat angles P-C4'-P energy: -60.207 tors. eta vs tors. theta energy: -137.469 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1516.202077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.202077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.757531 (E_RNA) where: Base-Base interactions energy: -1067.569 where: short stacking energy: -455.982 Base-Backbone interact. energy: 1.908 local terms energy: -451.097092 where: bonds (distance) C4'-P energy: -78.978 bonds (distance) P-C4' energy: -82.342 flat angles C4'-P-C4' energy: -87.353 flat angles P-C4'-P energy: -70.861 tors. eta vs tors. theta energy: -131.563 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1448.216695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.216695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.418861 (E_RNA) where: Base-Base interactions energy: -1022.599 where: short stacking energy: -433.498 Base-Backbone interact. energy: 2.449 local terms energy: -432.268876 where: bonds (distance) C4'-P energy: -81.128 bonds (distance) P-C4' energy: -74.413 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -62.014 tors. eta vs tors. theta energy: -128.432 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1386.772510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.772510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.623855 (E_RNA) where: Base-Base interactions energy: -1013.732 where: short stacking energy: -392.319 Base-Backbone interact. energy: 5.519 local terms energy: -385.410895 where: bonds (distance) C4'-P energy: -71.458 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -115.270 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1321.828367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.828367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.194543 (E_RNA) where: Base-Base interactions energy: -945.558 where: short stacking energy: -381.224 Base-Backbone interact. energy: 6.717 local terms energy: -388.353366 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -83.603 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -108.276 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1167.816214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.913539 (E_RNA) where: Base-Base interactions energy: -824.467 where: short stacking energy: -335.519 Base-Backbone interact. energy: 2.427 local terms energy: -364.874138 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -82.059 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -96.764 Dist. restrs. and SS energy: 19.097 (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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1245.892396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.892396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.794825 (E_RNA) where: Base-Base interactions energy: -910.290 where: short stacking energy: -345.917 Base-Backbone interact. energy: -3.273 local terms energy: -344.231875 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -86.612 Dist. restrs. and SS energy: 11.902 (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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1163.257286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.257286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.609151 (E_RNA) where: Base-Base interactions energy: -845.987 where: short stacking energy: -346.281 Base-Backbone interact. energy: 2.493 local terms energy: -351.115229 where: bonds (distance) C4'-P energy: -68.353 bonds (distance) P-C4' energy: -82.163 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -83.309 Dist. restrs. and SS energy: 31.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1642.389169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.389169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.774383 (E_RNA) where: Base-Base interactions energy: -1138.714 where: short stacking energy: -479.810 Base-Backbone interact. energy: -1.915 local terms energy: -503.145930 where: bonds (distance) C4'-P energy: -79.688 bonds (distance) P-C4' energy: -95.122 flat angles C4'-P-C4' energy: -106.872 flat angles P-C4'-P energy: -71.025 tors. eta vs tors. theta energy: -150.439 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1598.604155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.604155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.297612 (E_RNA) where: Base-Base interactions energy: -1142.842 where: short stacking energy: -463.562 Base-Backbone interact. energy: 3.473 local terms energy: -460.929275 where: bonds (distance) C4'-P energy: -87.259 bonds (distance) P-C4' energy: -81.239 flat angles C4'-P-C4' energy: -96.324 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -137.983 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1579.750173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.750173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.693743 (E_RNA) where: Base-Base interactions energy: -1118.192 where: short stacking energy: -469.047 Base-Backbone interact. energy: -1.859 local terms energy: -460.642475 where: bonds (distance) C4'-P energy: -81.883 bonds (distance) P-C4' energy: -73.060 flat angles C4'-P-C4' energy: -97.872 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -143.078 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1484.768553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.768553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.681949 (E_RNA) where: Base-Base interactions energy: -1043.838 where: short stacking energy: -438.226 Base-Backbone interact. energy: -2.818 local terms energy: -440.026034 where: bonds (distance) C4'-P energy: -78.668 bonds (distance) P-C4' energy: -71.138 flat angles C4'-P-C4' energy: -93.818 flat angles P-C4'-P energy: -63.014 tors. eta vs tors. theta energy: -133.387 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: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1415.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.574541 (E_RNA) where: Base-Base interactions energy: -996.478 where: short stacking energy: -414.346 Base-Backbone interact. energy: 4.027 local terms energy: -428.123460 where: bonds (distance) C4'-P energy: -80.446 bonds (distance) P-C4' energy: -73.179 flat angles C4'-P-C4' energy: -89.911 flat angles P-C4'-P energy: -62.839 tors. eta vs tors. theta energy: -121.748 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1368.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.735843 (E_RNA) where: Base-Base interactions energy: -995.235 where: short stacking energy: -409.925 Base-Backbone interact. energy: 3.450 local terms energy: -383.950871 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -114.852 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1315.279317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.279317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.411675 (E_RNA) where: Base-Base interactions energy: -933.442 where: short stacking energy: -383.758 Base-Backbone interact. energy: 0.014 local terms energy: -385.983567 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -81.309 flat angles P-C4'-P energy: -57.700 tors. eta vs tors. theta energy: -103.584 Dist. restrs. and SS energy: 4.132 (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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1273.926980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.926980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.620168 (E_RNA) where: Base-Base interactions energy: -911.136 where: short stacking energy: -366.313 Base-Backbone interact. energy: -1.445 local terms energy: -376.038886 where: bonds (distance) C4'-P energy: -86.869 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: 14.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1143.626074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.626074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.989935 (E_RNA) where: Base-Base interactions energy: -788.456 where: short stacking energy: -329.251 Base-Backbone interact. energy: -1.302 local terms energy: -371.231851 where: bonds (distance) C4'-P energy: -58.099 bonds (distance) P-C4' energy: -75.556 flat angles C4'-P-C4' energy: -86.491 flat angles P-C4'-P energy: -60.832 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: 17.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1186.258746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.258746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.518983 (E_RNA) where: Base-Base interactions energy: -847.414 where: short stacking energy: -333.387 Base-Backbone interact. energy: 4.396 local terms energy: -357.500603 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -85.990 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -89.877 Dist. restrs. and SS energy: 14.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1650.034154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.034154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.809547 (E_RNA) where: Base-Base interactions energy: -1167.313 where: short stacking energy: -479.540 Base-Backbone interact. energy: 3.909 local terms energy: -487.405291 where: bonds (distance) C4'-P energy: -88.175 bonds (distance) P-C4' energy: -81.241 flat angles C4'-P-C4' energy: -99.174 flat angles P-C4'-P energy: -75.613 tors. eta vs tors. theta energy: -143.202 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1587.724006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.724006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.457894 (E_RNA) where: Base-Base interactions energy: -1129.662 where: short stacking energy: -472.537 Base-Backbone interact. energy: 2.130 local terms energy: -461.926663 where: bonds (distance) C4'-P energy: -72.938 bonds (distance) P-C4' energy: -84.580 flat angles C4'-P-C4' energy: -94.748 flat angles P-C4'-P energy: -62.303 tors. eta vs tors. theta energy: -147.358 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1572.045928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.045928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.854325 (E_RNA) where: Base-Base interactions energy: -1121.995 where: short stacking energy: -471.943 Base-Backbone interact. energy: -0.235 local terms energy: -450.625095 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -90.142 flat angles C4'-P-C4' energy: -95.140 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -133.663 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: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1488.226238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.226238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.681726 (E_RNA) where: Base-Base interactions energy: -1057.836 where: short stacking energy: -421.173 Base-Backbone interact. energy: -0.415 local terms energy: -432.430958 where: bonds (distance) C4'-P energy: -80.249 bonds (distance) P-C4' energy: -71.533 flat angles C4'-P-C4' energy: -92.414 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -125.972 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1402.794523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.794523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.214118 (E_RNA) where: Base-Base interactions energy: -1013.359 where: short stacking energy: -412.738 Base-Backbone interact. energy: 4.742 local terms energy: -398.596561 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -91.215 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -115.359 Dist. restrs. and SS energy: 4.420 (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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1385.375593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.375593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.537690 (E_RNA) where: Base-Base interactions energy: -992.830 where: short stacking energy: -412.004 Base-Backbone interact. energy: 4.000 local terms energy: -403.707398 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -91.199 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -109.159 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1345.094095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.094095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.557085 (E_RNA) where: Base-Base interactions energy: -970.925 where: short stacking energy: -391.767 Base-Backbone interact. energy: 4.668 local terms energy: -394.300783 where: bonds (distance) C4'-P energy: -75.497 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -106.147 Dist. restrs. and SS energy: 15.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1259.962528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.962528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.364291 (E_RNA) where: Base-Base interactions energy: -898.323 where: short stacking energy: -351.825 Base-Backbone interact. energy: 3.669 local terms energy: -372.710339 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -67.920 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -68.198 tors. eta vs tors. theta energy: -93.397 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1147.067099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.067099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.987296 (E_RNA) where: Base-Base interactions energy: -816.429 where: short stacking energy: -337.352 Base-Backbone interact. energy: 4.426 local terms energy: -352.983973 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -77.897 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: 17.920 (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: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1160.088482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.088482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.308764 (E_RNA) where: Base-Base interactions energy: -847.656 where: short stacking energy: -348.573 Base-Backbone interact. energy: -2.674 local terms energy: -329.978585 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -74.307 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -90.584 Dist. restrs. and SS energy: 20.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1630.573740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.573740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.707445 (E_RNA) where: Base-Base interactions energy: -1154.857 where: short stacking energy: -488.074 Base-Backbone interact. energy: -0.755 local terms energy: -476.095001 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -82.511 flat angles C4'-P-C4' energy: -100.403 flat angles P-C4'-P energy: -69.299 tors. eta vs tors. theta energy: -148.958 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1593.524063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.524063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.633492 (E_RNA) where: Base-Base interactions energy: -1131.042 where: short stacking energy: -476.286 Base-Backbone interact. energy: -1.394 local terms energy: -462.196556 where: bonds (distance) C4'-P energy: -79.557 bonds (distance) P-C4' energy: -87.636 flat angles C4'-P-C4' energy: -91.633 flat angles P-C4'-P energy: -60.847 tors. eta vs tors. theta energy: -142.523 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1560.515716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.515716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.858105 (E_RNA) where: Base-Base interactions energy: -1096.525 where: short stacking energy: -460.818 Base-Backbone interact. energy: 8.725 local terms energy: -474.057485 where: bonds (distance) C4'-P energy: -86.000 bonds (distance) P-C4' energy: -88.437 flat angles C4'-P-C4' energy: -95.460 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -139.796 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1497.638371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.638371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.993912 (E_RNA) where: Base-Base interactions energy: -1048.269 where: short stacking energy: -425.122 Base-Backbone interact. energy: -0.680 local terms energy: -451.044736 where: bonds (distance) C4'-P energy: -86.572 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -94.779 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -120.956 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: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1458.588701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.588701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.132859 (E_RNA) where: Base-Base interactions energy: -1022.534 where: short stacking energy: -431.426 Base-Backbone interact. energy: -2.473 local terms energy: -437.126353 where: bonds (distance) C4'-P energy: -80.497 bonds (distance) P-C4' energy: -77.431 flat angles C4'-P-C4' energy: -94.128 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -127.210 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1390.863864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.863864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.445887 (E_RNA) where: Base-Base interactions energy: -1006.766 where: short stacking energy: -414.231 Base-Backbone interact. energy: 2.417 local terms energy: -392.096044 where: bonds (distance) C4'-P energy: -68.814 bonds (distance) P-C4' energy: -77.768 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -57.782 tors. eta vs tors. theta energy: -110.559 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1328.995283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.995283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.676031 (E_RNA) where: Base-Base interactions energy: -973.548 where: short stacking energy: -389.449 Base-Backbone interact. energy: 3.234 local terms energy: -365.361764 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -110.888 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1278.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.967401 (E_RNA) where: Base-Base interactions energy: -906.332 where: short stacking energy: -389.100 Base-Backbone interact. energy: 2.266 local terms energy: -384.901844 where: bonds (distance) C4'-P energy: -73.337 bonds (distance) P-C4' energy: -74.080 flat angles C4'-P-C4' energy: -87.750 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -98.007 Dist. restrs. and SS energy: 10.471 (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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1114.513858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.513858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.371312 (E_RNA) where: Base-Base interactions energy: -819.445 where: short stacking energy: -342.915 Base-Backbone interact. energy: -1.530 local terms energy: -312.396534 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -86.827 Dist. restrs. and SS energy: 18.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1126.653562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.653562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.802423 (E_RNA) where: Base-Base interactions energy: -823.082 where: short stacking energy: -328.328 Base-Backbone interact. energy: -2.965 local terms energy: -316.755740 where: bonds (distance) C4'-P energy: -72.713 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -78.914 Dist. restrs. and SS energy: 16.149 (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: 408 Temperature: 0.900000 Total energy: -1616.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.074766 (E_RNA) where: Base-Base interactions energy: -1156.118 where: short stacking energy: -479.965 Base-Backbone interact. energy: -1.005 local terms energy: -459.951783 where: bonds (distance) C4'-P energy: -80.052 bonds (distance) P-C4' energy: -77.734 flat angles C4'-P-C4' energy: -98.550 flat angles P-C4'-P energy: -66.188 tors. eta vs tors. theta energy: -137.428 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1607.246637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.246637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.674568 (E_RNA) where: Base-Base interactions energy: -1133.794 where: short stacking energy: -471.199 Base-Backbone interact. energy: -2.025 local terms energy: -473.855945 where: bonds (distance) C4'-P energy: -82.949 bonds (distance) P-C4' energy: -81.057 flat angles C4'-P-C4' energy: -102.238 flat angles P-C4'-P energy: -69.705 tors. eta vs tors. theta energy: -137.907 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1574.592392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.592392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.297404 (E_RNA) where: Base-Base interactions energy: -1118.343 where: short stacking energy: -465.604 Base-Backbone interact. energy: 5.597 local terms energy: -462.551314 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -87.213 flat angles C4'-P-C4' energy: -96.418 flat angles P-C4'-P energy: -69.556 tors. eta vs tors. theta energy: -140.526 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: 408 Temperature: 1.050000 Total energy: -1497.180887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.180887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.879272 (E_RNA) where: Base-Base interactions energy: -1063.208 where: short stacking energy: -433.634 Base-Backbone interact. energy: -0.593 local terms energy: -434.078027 where: bonds (distance) C4'-P energy: -75.852 bonds (distance) P-C4' energy: -83.304 flat angles C4'-P-C4' energy: -93.323 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -127.812 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1445.963501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.963501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.631128 (E_RNA) where: Base-Base interactions energy: -1028.882 where: short stacking energy: -425.202 Base-Backbone interact. energy: 1.072 local terms energy: -420.820927 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -88.638 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: -119.510 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: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1364.423125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.423125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.803543 (E_RNA) where: Base-Base interactions energy: -947.598 where: short stacking energy: -394.330 Base-Backbone interact. energy: 0.041 local terms energy: -420.246449 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -85.747 flat angles C4'-P-C4' energy: -86.555 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -112.489 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1309.070555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.070555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.352779 (E_RNA) where: Base-Base interactions energy: -952.888 where: short stacking energy: -394.940 Base-Backbone interact. energy: 11.430 local terms energy: -373.895044 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -73.268 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -59.754 tors. eta vs tors. theta energy: -108.261 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1281.735276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.735276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.818974 (E_RNA) where: Base-Base interactions energy: -919.909 where: short stacking energy: -364.813 Base-Backbone interact. energy: 2.713 local terms energy: -371.623059 where: bonds (distance) C4'-P energy: -72.524 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -75.549 flat angles P-C4'-P energy: -65.335 tors. eta vs tors. theta energy: -98.643 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1144.141141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.141141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.331997 (E_RNA) where: Base-Base interactions energy: -808.305 where: short stacking energy: -342.499 Base-Backbone interact. energy: 1.383 local terms energy: -351.409906 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -79.759 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 14.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1168.428811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.428811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.905529 (E_RNA) where: Base-Base interactions energy: -838.393 where: short stacking energy: -342.873 Base-Backbone interact. energy: -3.690 local terms energy: -341.822928 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -98.134 Dist. restrs. and SS energy: 15.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1630.481043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.481043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.599625 (E_RNA) where: Base-Base interactions energy: -1164.774 where: short stacking energy: -480.723 Base-Backbone interact. energy: -0.885 local terms energy: -465.940771 where: bonds (distance) C4'-P energy: -82.319 bonds (distance) P-C4' energy: -82.844 flat angles C4'-P-C4' energy: -94.978 flat angles P-C4'-P energy: -69.406 tors. eta vs tors. theta energy: -136.394 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1593.469673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.469673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.196557 (E_RNA) where: Base-Base interactions energy: -1129.132 where: short stacking energy: -473.984 Base-Backbone interact. energy: 5.326 local terms energy: -471.390821 where: bonds (distance) C4'-P energy: -85.548 bonds (distance) P-C4' energy: -81.382 flat angles C4'-P-C4' energy: -95.421 flat angles P-C4'-P energy: -67.239 tors. eta vs tors. theta energy: -141.801 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1588.681715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.681715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.947978 (E_RNA) where: Base-Base interactions energy: -1129.562 where: short stacking energy: -464.590 Base-Backbone interact. energy: 4.136 local terms energy: -464.521664 where: bonds (distance) C4'-P energy: -86.800 bonds (distance) P-C4' energy: -77.897 flat angles C4'-P-C4' energy: -100.331 flat angles P-C4'-P energy: -61.360 tors. eta vs tors. theta energy: -138.133 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1504.924114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.924114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.786139 (E_RNA) where: Base-Base interactions energy: -1085.086 where: short stacking energy: -447.971 Base-Backbone interact. energy: 4.366 local terms energy: -425.065665 where: bonds (distance) C4'-P energy: -77.479 bonds (distance) P-C4' energy: -70.043 flat angles C4'-P-C4' energy: -84.009 flat angles P-C4'-P energy: -66.288 tors. eta vs tors. theta energy: -127.248 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1427.618589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.618589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.397019 (E_RNA) where: Base-Base interactions energy: -1023.954 where: short stacking energy: -417.576 Base-Backbone interact. energy: -0.557 local terms energy: -404.885964 where: bonds (distance) C4'-P energy: -72.433 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -93.153 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -115.399 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1365.722279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.722279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.240590 (E_RNA) where: Base-Base interactions energy: -975.353 where: short stacking energy: -410.110 Base-Backbone interact. energy: 8.364 local terms energy: -402.251228 where: bonds (distance) C4'-P energy: -76.922 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -75.537 flat angles P-C4'-P energy: -62.161 tors. eta vs tors. theta energy: -109.575 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1297.084162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.084162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.234768 (E_RNA) where: Base-Base interactions energy: -913.795 where: short stacking energy: -379.316 Base-Backbone interact. energy: -2.001 local terms energy: -388.438040 where: bonds (distance) C4'-P energy: -74.942 bonds (distance) P-C4' energy: -80.735 flat angles C4'-P-C4' energy: -78.680 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -103.103 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1296.391788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.391788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.570779 (E_RNA) where: Base-Base interactions energy: -932.850 where: short stacking energy: -382.035 Base-Backbone interact. energy: -0.051 local terms energy: -372.669636 where: bonds (distance) C4'-P energy: -74.907 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -54.111 tors. eta vs tors. theta energy: -98.059 Dist. restrs. and SS energy: 9.179 (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: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1149.535633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.535633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.032417 (E_RNA) where: Base-Base interactions energy: -831.527 where: short stacking energy: -341.340 Base-Backbone interact. energy: 0.241 local terms energy: -344.747175 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -83.009 Dist. restrs. and SS energy: 26.497 (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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1187.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.775089 (E_RNA) where: Base-Base interactions energy: -840.874 where: short stacking energy: -326.574 Base-Backbone interact. energy: -2.148 local terms energy: -357.753117 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -62.424 tors. eta vs tors. theta energy: -94.198 Dist. restrs. and SS energy: 12.778 (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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1629.532225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.526557 (E_RNA) where: Base-Base interactions energy: -1149.155 where: short stacking energy: -475.182 Base-Backbone interact. energy: 0.322 local terms energy: -481.693023 where: bonds (distance) C4'-P energy: -82.736 bonds (distance) P-C4' energy: -86.263 flat angles C4'-P-C4' energy: -107.226 flat angles P-C4'-P energy: -64.286 tors. eta vs tors. theta energy: -141.181 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1592.123496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.123496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.841377 (E_RNA) where: Base-Base interactions energy: -1147.788 where: short stacking energy: -487.584 Base-Backbone interact. energy: 5.119 local terms energy: -450.173095 where: bonds (distance) C4'-P energy: -76.365 bonds (distance) P-C4' energy: -81.005 flat angles C4'-P-C4' energy: -91.216 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -137.486 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1558.256329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.256329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.010621 (E_RNA) where: Base-Base interactions energy: -1107.602 where: short stacking energy: -470.139 Base-Backbone interact. energy: 3.472 local terms energy: -455.880050 where: bonds (distance) C4'-P energy: -77.743 bonds (distance) P-C4' energy: -82.943 flat angles C4'-P-C4' energy: -92.836 flat angles P-C4'-P energy: -65.230 tors. eta vs tors. theta energy: -137.128 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1517.592728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.592728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.949217 (E_RNA) where: Base-Base interactions energy: -1077.455 where: short stacking energy: -453.570 Base-Backbone interact. energy: -0.431 local terms energy: -442.062700 where: bonds (distance) C4'-P energy: -79.593 bonds (distance) P-C4' energy: -82.283 flat angles C4'-P-C4' energy: -84.662 flat angles P-C4'-P energy: -59.405 tors. eta vs tors. theta energy: -136.119 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: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1468.235784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.235784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.229587 (E_RNA) where: Base-Base interactions energy: -1056.818 where: short stacking energy: -424.506 Base-Backbone interact. energy: 3.351 local terms energy: -418.761917 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -82.400 flat angles C4'-P-C4' energy: -90.956 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -126.945 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1372.682179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.682179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.023738 (E_RNA) where: Base-Base interactions energy: -1004.975 where: short stacking energy: -396.443 Base-Backbone interact. energy: 0.508 local terms energy: -375.556052 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -110.527 Dist. restrs. and SS energy: 7.342 (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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1338.267068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.267068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.915119 (E_RNA) where: Base-Base interactions energy: -980.585 where: short stacking energy: -390.797 Base-Backbone interact. energy: 5.815 local terms energy: -373.145332 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -107.489 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1275.125458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.125458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.397109 (E_RNA) where: Base-Base interactions energy: -898.248 where: short stacking energy: -363.790 Base-Backbone interact. energy: 1.055 local terms energy: -386.203974 where: bonds (distance) C4'-P energy: -69.891 bonds (distance) P-C4' energy: -82.489 flat angles C4'-P-C4' energy: -89.592 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -106.609 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1220.443409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.443409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.947614 (E_RNA) where: Base-Base interactions energy: -865.879 where: short stacking energy: -339.962 Base-Backbone interact. energy: -0.949 local terms energy: -359.120194 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -71.633 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -91.829 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1128.017419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.058887 (E_RNA) where: Base-Base interactions energy: -793.860 where: short stacking energy: -313.714 Base-Backbone interact. energy: -1.288 local terms energy: -347.911641 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -72.466 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -87.037 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1630.731952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.731952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.625245 (E_RNA) where: Base-Base interactions energy: -1155.565 where: short stacking energy: -488.338 Base-Backbone interact. energy: -0.570 local terms energy: -475.490504 where: bonds (distance) C4'-P energy: -87.061 bonds (distance) P-C4' energy: -82.780 flat angles C4'-P-C4' energy: -100.840 flat angles P-C4'-P energy: -64.148 tors. eta vs tors. theta energy: -140.661 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1597.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.832927 (E_RNA) where: Base-Base interactions energy: -1123.791 where: short stacking energy: -448.245 Base-Backbone interact. energy: -1.950 local terms energy: -473.091728 where: bonds (distance) C4'-P energy: -81.388 bonds (distance) P-C4' energy: -90.348 flat angles C4'-P-C4' energy: -98.115 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -138.794 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: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1560.460227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.460227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.344571 (E_RNA) where: Base-Base interactions energy: -1109.717 where: short stacking energy: -459.516 Base-Backbone interact. energy: 5.138 local terms energy: -456.766109 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -90.065 flat angles P-C4'-P energy: -72.385 tors. eta vs tors. theta energy: -139.519 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1503.462408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.462408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.945021 (E_RNA) where: Base-Base interactions energy: -1059.339 where: short stacking energy: -436.223 Base-Backbone interact. energy: -1.865 local terms energy: -442.741524 where: bonds (distance) C4'-P energy: -71.773 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -91.537 flat angles P-C4'-P energy: -59.321 tors. eta vs tors. theta energy: -136.776 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1429.280222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.280222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.293959 (E_RNA) where: Base-Base interactions energy: -1018.828 where: short stacking energy: -412.559 Base-Backbone interact. energy: 3.111 local terms energy: -417.577167 where: bonds (distance) C4'-P energy: -78.925 bonds (distance) P-C4' energy: -84.276 flat angles C4'-P-C4' energy: -84.051 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -118.988 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1362.984923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.984923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.995875 (E_RNA) where: Base-Base interactions energy: -984.719 where: short stacking energy: -399.817 Base-Backbone interact. energy: -0.845 local terms energy: -382.432145 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -70.291 flat angles C4'-P-C4' energy: -89.758 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -107.431 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1294.231350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.231350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.553273 (E_RNA) where: Base-Base interactions energy: -935.264 where: short stacking energy: -355.187 Base-Backbone interact. energy: 13.549 local terms energy: -382.838080 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -95.576 Dist. restrs. and SS energy: 10.322 (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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1249.094748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.094748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.790838 (E_RNA) where: Base-Base interactions energy: -912.273 where: short stacking energy: -364.866 Base-Backbone interact. energy: -0.420 local terms energy: -352.097973 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -77.544 flat angles C4'-P-C4' energy: -76.850 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -96.845 Dist. restrs. and SS energy: 15.696 (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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1239.356658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.356658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.543809 (E_RNA) where: Base-Base interactions energy: -895.154 where: short stacking energy: -356.056 Base-Backbone interact. energy: 1.988 local terms energy: -354.377717 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -97.220 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1082.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.389789 (E_RNA) where: Base-Base interactions energy: -773.270 where: short stacking energy: -318.909 Base-Backbone interact. energy: 4.596 local terms energy: -334.715699 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -74.236 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -85.977 Dist. restrs. and SS energy: 21.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1617.392015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.392015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.716907 (E_RNA) where: Base-Base interactions energy: -1131.702 where: short stacking energy: -470.630 Base-Backbone interact. energy: -0.532 local terms energy: -486.482688 where: bonds (distance) C4'-P energy: -91.906 bonds (distance) P-C4' energy: -79.544 flat angles C4'-P-C4' energy: -99.827 flat angles P-C4'-P energy: -70.566 tors. eta vs tors. theta energy: -144.640 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1603.190317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.190317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.811275 (E_RNA) where: Base-Base interactions energy: -1124.626 where: short stacking energy: -474.643 Base-Backbone interact. energy: 1.454 local terms energy: -481.639075 where: bonds (distance) C4'-P energy: -80.585 bonds (distance) P-C4' energy: -84.823 flat angles C4'-P-C4' energy: -100.517 flat angles P-C4'-P energy: -71.737 tors. eta vs tors. theta energy: -143.976 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: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1559.648253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.648253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.325888 (E_RNA) where: Base-Base interactions energy: -1128.777 where: short stacking energy: -469.186 Base-Backbone interact. energy: 5.700 local terms energy: -437.249034 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -75.570 flat angles C4'-P-C4' energy: -93.047 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -138.045 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1489.472326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.472326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.484076 (E_RNA) where: Base-Base interactions energy: -1061.491 where: short stacking energy: -428.889 Base-Backbone interact. energy: 3.771 local terms energy: -432.764467 where: bonds (distance) C4'-P energy: -85.329 bonds (distance) P-C4' energy: -75.478 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -64.743 tors. eta vs tors. theta energy: -127.143 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1446.136265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.136265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.550645 (E_RNA) where: Base-Base interactions energy: -1030.371 where: short stacking energy: -422.267 Base-Backbone interact. energy: 0.699 local terms energy: -417.878895 where: bonds (distance) C4'-P energy: -75.150 bonds (distance) P-C4' energy: -84.337 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -119.644 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1369.349895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.349895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.716034 (E_RNA) where: Base-Base interactions energy: -1007.157 where: short stacking energy: -397.973 Base-Backbone interact. energy: -0.466 local terms energy: -369.092805 where: bonds (distance) C4'-P energy: -74.015 bonds (distance) P-C4' energy: -74.422 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -97.665 Dist. restrs. and SS energy: 7.366 (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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1282.432270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.432270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.119786 (E_RNA) where: Base-Base interactions energy: -930.935 where: short stacking energy: -383.098 Base-Backbone interact. energy: -0.786 local terms energy: -361.398308 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -84.623 flat angles C4'-P-C4' energy: -67.905 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -106.022 Dist. restrs. and SS energy: 10.688 (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: 412 Temperature: 1.250000 Total energy: -1281.088175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.088175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.976215 (E_RNA) where: Base-Base interactions energy: -911.273 where: short stacking energy: -362.078 Base-Backbone interact. energy: 1.459 local terms energy: -375.162648 where: bonds (distance) C4'-P energy: -75.092 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -85.639 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -99.723 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1225.025534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.025534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.776830 (E_RNA) where: Base-Base interactions energy: -919.945 where: short stacking energy: -365.311 Base-Backbone interact. energy: 3.197 local terms energy: -318.029245 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -100.942 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1115.700975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.700975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.290942 (E_RNA) where: Base-Base interactions energy: -803.191 where: short stacking energy: -343.929 Base-Backbone interact. energy: -1.107 local terms energy: -332.992353 where: bonds (distance) C4'-P energy: -75.628 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: 21.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1636.323790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.323790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.737392 (E_RNA) where: Base-Base interactions energy: -1144.390 where: short stacking energy: -474.112 Base-Backbone interact. energy: -0.462 local terms energy: -492.885864 where: bonds (distance) C4'-P energy: -81.065 bonds (distance) P-C4' energy: -89.526 flat angles C4'-P-C4' energy: -104.964 flat angles P-C4'-P energy: -78.869 tors. eta vs tors. theta energy: -138.462 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1587.014085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.014085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.767843 (E_RNA) where: Base-Base interactions energy: -1128.737 where: short stacking energy: -461.522 Base-Backbone interact. energy: 0.120 local terms energy: -459.150171 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -82.166 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -68.442 tors. eta vs tors. theta energy: -139.718 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1559.799594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.799594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.614023 (E_RNA) where: Base-Base interactions energy: -1091.614 where: short stacking energy: -454.603 Base-Backbone interact. energy: 1.287 local terms energy: -471.287711 where: bonds (distance) C4'-P energy: -88.980 bonds (distance) P-C4' energy: -86.104 flat angles C4'-P-C4' energy: -95.643 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -138.409 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1501.318562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.318562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.026017 (E_RNA) where: Base-Base interactions energy: -1078.851 where: short stacking energy: -440.444 Base-Backbone interact. energy: 6.889 local terms energy: -431.063988 where: bonds (distance) C4'-P energy: -70.150 bonds (distance) P-C4' energy: -75.904 flat angles C4'-P-C4' energy: -96.052 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -133.372 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1418.761561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.761561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.489250 (E_RNA) where: Base-Base interactions energy: -1001.484 where: short stacking energy: -400.460 Base-Backbone interact. energy: -0.737 local terms energy: -418.267384 where: bonds (distance) C4'-P energy: -73.711 bonds (distance) P-C4' energy: -74.275 flat angles C4'-P-C4' energy: -97.112 flat angles P-C4'-P energy: -58.524 tors. eta vs tors. theta energy: -114.646 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1384.549587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.549587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.058339 (E_RNA) where: Base-Base interactions energy: -1004.891 where: short stacking energy: -420.496 Base-Backbone interact. energy: -1.219 local terms energy: -382.949158 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -84.415 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -103.735 Dist. restrs. and SS energy: 4.509 (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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1273.503082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.503082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.114660 (E_RNA) where: Base-Base interactions energy: -896.289 where: short stacking energy: -363.852 Base-Backbone interact. energy: -1.726 local terms energy: -385.099517 where: bonds (distance) C4'-P energy: -71.804 bonds (distance) P-C4' energy: -75.774 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: -93.349 Dist. restrs. and SS energy: 9.612 (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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1281.985570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.985570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.306187 (E_RNA) where: Base-Base interactions energy: -922.352 where: short stacking energy: -374.274 Base-Backbone interact. energy: 5.198 local terms energy: -375.152195 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -92.353 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -107.835 Dist. restrs. and SS energy: 10.321 (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: 413 Temperature: 1.300000 Total energy: -1204.406591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.406591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.742345 (E_RNA) where: Base-Base interactions energy: -864.916 where: short stacking energy: -352.032 Base-Backbone interact. energy: 4.297 local terms energy: -351.123837 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -83.140 flat angles C4'-P-C4' energy: -64.072 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1161.346369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.346369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.080560 (E_RNA) where: Base-Base interactions energy: -831.070 where: short stacking energy: -330.083 Base-Backbone interact. energy: -0.566 local terms energy: -346.444894 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -76.428 flat angles C4'-P-C4' energy: -81.869 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -81.988 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1625.869265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.869265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.857560 (E_RNA) where: Base-Base interactions energy: -1151.164 where: short stacking energy: -488.705 Base-Backbone interact. energy: 0.839 local terms energy: -476.533098 where: bonds (distance) C4'-P energy: -81.146 bonds (distance) P-C4' energy: -83.400 flat angles C4'-P-C4' energy: -94.107 flat angles P-C4'-P energy: -68.274 tors. eta vs tors. theta energy: -149.608 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1616.066621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.066621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.439558 (E_RNA) where: Base-Base interactions energy: -1132.876 where: short stacking energy: -490.336 Base-Backbone interact. energy: -1.831 local terms energy: -482.732417 where: bonds (distance) C4'-P energy: -82.168 bonds (distance) P-C4' energy: -89.748 flat angles C4'-P-C4' energy: -94.777 flat angles P-C4'-P energy: -68.895 tors. eta vs tors. theta energy: -147.144 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1561.793691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.793691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.203673 (E_RNA) where: Base-Base interactions energy: -1108.578 where: short stacking energy: -460.164 Base-Backbone interact. energy: 1.394 local terms energy: -456.019283 where: bonds (distance) C4'-P energy: -89.759 bonds (distance) P-C4' energy: -69.288 flat angles C4'-P-C4' energy: -91.158 flat angles P-C4'-P energy: -69.318 tors. eta vs tors. theta energy: -136.496 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1490.410809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.410809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.271856 (E_RNA) where: Base-Base interactions energy: -1069.255 where: short stacking energy: -429.650 Base-Backbone interact. energy: 5.905 local terms energy: -428.921436 where: bonds (distance) C4'-P energy: -76.191 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -93.523 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -135.352 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1403.859875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.859875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.805092 (E_RNA) where: Base-Base interactions energy: -984.399 where: short stacking energy: -392.805 Base-Backbone interact. energy: 0.360 local terms energy: -422.765536 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -81.530 flat angles C4'-P-C4' energy: -83.088 flat angles P-C4'-P energy: -70.853 tors. eta vs tors. theta energy: -110.279 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1362.221148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.221148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.788601 (E_RNA) where: Base-Base interactions energy: -1001.686 where: short stacking energy: -384.675 Base-Backbone interact. energy: -0.796 local terms energy: -368.306653 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -85.097 flat angles C4'-P-C4' energy: -79.497 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -100.490 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1331.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.236183 (E_RNA) where: Base-Base interactions energy: -975.551 where: short stacking energy: -383.884 Base-Backbone interact. energy: 7.120 local terms energy: -368.805294 where: bonds (distance) C4'-P energy: -71.267 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -80.870 flat angles P-C4'-P energy: -52.200 tors. eta vs tors. theta energy: -103.987 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1237.170215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.170215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.065800 (E_RNA) where: Base-Base interactions energy: -884.916 where: short stacking energy: -348.958 Base-Backbone interact. energy: -1.127 local terms energy: -360.022913 where: bonds (distance) C4'-P energy: -62.379 bonds (distance) P-C4' energy: -74.128 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -95.469 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1250.354460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.354460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.049231 (E_RNA) where: Base-Base interactions energy: -910.809 where: short stacking energy: -353.505 Base-Backbone interact. energy: 5.508 local terms energy: -354.748137 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -92.540 Dist. restrs. and SS energy: 9.695 (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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1075.507657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.507657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.403625 (E_RNA) where: Base-Base interactions energy: -802.217 where: short stacking energy: -331.976 Base-Backbone interact. energy: -3.515 local terms energy: -291.672229 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -81.676 Dist. restrs. and SS energy: 21.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1621.502815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.502815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.284254 (E_RNA) where: Base-Base interactions energy: -1151.102 where: short stacking energy: -498.980 Base-Backbone interact. energy: 0.176 local terms energy: -472.358541 where: bonds (distance) C4'-P energy: -83.578 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -99.846 flat angles P-C4'-P energy: -69.935 tors. eta vs tors. theta energy: -146.371 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1589.746344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.746344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.856336 (E_RNA) where: Base-Base interactions energy: -1130.143 where: short stacking energy: -468.426 Base-Backbone interact. energy: -1.029 local terms energy: -459.685138 where: bonds (distance) C4'-P energy: -81.216 bonds (distance) P-C4' energy: -75.668 flat angles C4'-P-C4' energy: -100.346 flat angles P-C4'-P energy: -64.737 tors. eta vs tors. theta energy: -137.718 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1571.795259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.795259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.618440 (E_RNA) where: Base-Base interactions energy: -1104.983 where: short stacking energy: -473.513 Base-Backbone interact. energy: 0.190 local terms energy: -468.825689 where: bonds (distance) C4'-P energy: -79.745 bonds (distance) P-C4' energy: -78.071 flat angles C4'-P-C4' energy: -99.219 flat angles P-C4'-P energy: -72.168 tors. eta vs tors. theta energy: -139.623 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: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1501.848582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.848582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.978992 (E_RNA) where: Base-Base interactions energy: -1074.721 where: short stacking energy: -442.598 Base-Backbone interact. energy: 0.870 local terms energy: -429.127597 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -83.608 flat angles C4'-P-C4' energy: -94.717 flat angles P-C4'-P energy: -59.236 tors. eta vs tors. theta energy: -119.966 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1421.428641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.428641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.695817 (E_RNA) where: Base-Base interactions energy: -1015.670 where: short stacking energy: -405.109 Base-Backbone interact. energy: 3.866 local terms energy: -411.891497 where: bonds (distance) C4'-P energy: -77.936 bonds (distance) P-C4' energy: -81.286 flat angles C4'-P-C4' energy: -84.258 flat angles P-C4'-P energy: -62.213 tors. eta vs tors. theta energy: -106.199 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1375.188113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.188113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.028167 (E_RNA) where: Base-Base interactions energy: -1010.008 where: short stacking energy: -371.814 Base-Backbone interact. energy: -0.428 local terms energy: -372.592299 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -84.536 flat angles C4'-P-C4' energy: -86.135 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -96.012 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1329.485408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.485408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.985091 (E_RNA) where: Base-Base interactions energy: -973.679 where: short stacking energy: -385.714 Base-Backbone interact. energy: 8.124 local terms energy: -370.430617 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -89.606 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -113.306 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1306.002590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.002590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.931387 (E_RNA) where: Base-Base interactions energy: -965.615 where: short stacking energy: -382.609 Base-Backbone interact. energy: 5.214 local terms energy: -353.529845 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -74.188 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -108.079 Dist. restrs. and SS energy: 7.929 (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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1205.190549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.190549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.515928 (E_RNA) where: Base-Base interactions energy: -868.184 where: short stacking energy: -358.809 Base-Backbone interact. energy: 1.384 local terms energy: -351.715492 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -76.141 flat angles C4'-P-C4' energy: -79.521 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -93.703 Dist. restrs. and SS energy: 13.325 (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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1086.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.280204 (E_RNA) where: Base-Base interactions energy: -784.283 where: short stacking energy: -321.587 Base-Backbone interact. energy: 0.122 local terms energy: -319.118993 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: 16.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1633.419829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.419829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.108697 (E_RNA) where: Base-Base interactions energy: -1155.873 where: short stacking energy: -483.905 Base-Backbone interact. energy: -1.229 local terms energy: -477.007067 where: bonds (distance) C4'-P energy: -83.977 bonds (distance) P-C4' energy: -81.957 flat angles C4'-P-C4' energy: -100.630 flat angles P-C4'-P energy: -63.659 tors. eta vs tors. theta energy: -146.784 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1606.630184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.630184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.211202 (E_RNA) where: Base-Base interactions energy: -1155.809 where: short stacking energy: -484.755 Base-Backbone interact. energy: -0.838 local terms energy: -450.564180 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -89.033 flat angles P-C4'-P energy: -68.267 tors. eta vs tors. theta energy: -143.902 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1573.458836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.458836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.459397 (E_RNA) where: Base-Base interactions energy: -1111.974 where: short stacking energy: -458.361 Base-Backbone interact. energy: -2.446 local terms energy: -460.039684 where: bonds (distance) C4'-P energy: -74.625 bonds (distance) P-C4' energy: -85.101 flat angles C4'-P-C4' energy: -91.895 flat angles P-C4'-P energy: -70.066 tors. eta vs tors. theta energy: -138.353 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1511.650935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.650935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.138673 (E_RNA) where: Base-Base interactions energy: -1071.182 where: short stacking energy: -436.605 Base-Backbone interact. energy: -3.221 local terms energy: -438.735383 where: bonds (distance) C4'-P energy: -78.936 bonds (distance) P-C4' energy: -93.681 flat angles C4'-P-C4' energy: -92.479 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -125.404 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1460.296685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.296685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.809905 (E_RNA) where: Base-Base interactions energy: -1048.046 where: short stacking energy: -432.573 Base-Backbone interact. energy: 5.796 local terms energy: -420.559398 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -76.038 flat angles C4'-P-C4' energy: -97.077 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -120.589 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1369.347200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.347200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.982178 (E_RNA) where: Base-Base interactions energy: -988.683 where: short stacking energy: -402.699 Base-Backbone interact. energy: 1.459 local terms energy: -392.757927 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -98.809 flat angles P-C4'-P energy: -55.415 tors. eta vs tors. theta energy: -119.980 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1320.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.172508 (E_RNA) where: Base-Base interactions energy: -963.667 where: short stacking energy: -369.405 Base-Backbone interact. energy: -0.548 local terms energy: -360.957232 where: bonds (distance) C4'-P energy: -68.315 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -85.716 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -92.418 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1296.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.937825 (E_RNA) where: Base-Base interactions energy: -933.540 where: short stacking energy: -371.584 Base-Backbone interact. energy: -1.577 local terms energy: -366.820714 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -102.880 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1249.632618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.632618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.735608 (E_RNA) where: Base-Base interactions energy: -883.413 where: short stacking energy: -368.243 Base-Backbone interact. energy: 0.904 local terms energy: -377.226923 where: bonds (distance) C4'-P energy: -67.476 bonds (distance) P-C4' energy: -76.557 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -99.257 Dist. restrs. and SS energy: 10.103 (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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1057.081258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.081258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.125137 (E_RNA) where: Base-Base interactions energy: -745.429 where: short stacking energy: -296.305 Base-Backbone interact. energy: -4.157 local terms energy: -334.539542 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 27.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1655.064673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.064673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.023028 (E_RNA) where: Base-Base interactions energy: -1172.928 where: short stacking energy: -487.891 Base-Backbone interact. energy: 3.749 local terms energy: -486.843719 where: bonds (distance) C4'-P energy: -82.728 bonds (distance) P-C4' energy: -82.556 flat angles C4'-P-C4' energy: -102.176 flat angles P-C4'-P energy: -73.420 tors. eta vs tors. theta energy: -145.964 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1596.988766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.988766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.313464 (E_RNA) where: Base-Base interactions energy: -1132.964 where: short stacking energy: -471.162 Base-Backbone interact. energy: -1.655 local terms energy: -463.694445 where: bonds (distance) C4'-P energy: -75.289 bonds (distance) P-C4' energy: -76.150 flat angles C4'-P-C4' energy: -98.055 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -140.466 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1555.771730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.771730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.773075 (E_RNA) where: Base-Base interactions energy: -1104.819 where: short stacking energy: -458.822 Base-Backbone interact. energy: 1.235 local terms energy: -453.188240 where: bonds (distance) C4'-P energy: -78.345 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -90.825 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -145.710 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1488.414715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.414715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.789661 (E_RNA) where: Base-Base interactions energy: -1080.189 where: short stacking energy: -443.625 Base-Backbone interact. energy: -1.556 local terms energy: -408.044953 where: bonds (distance) C4'-P energy: -75.473 bonds (distance) P-C4' energy: -72.959 flat angles C4'-P-C4' energy: -87.151 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -124.041 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1432.343906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.343906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.130826 (E_RNA) where: Base-Base interactions energy: -1013.763 where: short stacking energy: -429.216 Base-Backbone interact. energy: -0.626 local terms energy: -420.742136 where: bonds (distance) C4'-P energy: -73.707 bonds (distance) P-C4' energy: -79.393 flat angles C4'-P-C4' energy: -85.858 flat angles P-C4'-P energy: -61.985 tors. eta vs tors. theta energy: -119.800 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1371.820145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.820145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.746369 (E_RNA) where: Base-Base interactions energy: -998.900 where: short stacking energy: -381.269 Base-Backbone interact. energy: -4.001 local terms energy: -374.845738 where: bonds (distance) C4'-P energy: -66.435 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -91.228 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -106.811 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1296.538926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.538926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.376278 (E_RNA) where: Base-Base interactions energy: -959.947 where: short stacking energy: -377.971 Base-Backbone interact. energy: -2.344 local terms energy: -349.085035 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -90.591 Dist. restrs. and SS energy: 14.837 (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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1284.031057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.031057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.547426 (E_RNA) where: Base-Base interactions energy: -925.357 where: short stacking energy: -371.950 Base-Backbone interact. energy: -0.330 local terms energy: -363.860419 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -103.519 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1164.426774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.426774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.327960 (E_RNA) where: Base-Base interactions energy: -819.552 where: short stacking energy: -326.631 Base-Backbone interact. energy: 6.612 local terms energy: -363.387759 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -78.181 flat angles C4'-P-C4' energy: -83.168 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -93.037 Dist. restrs. and SS energy: 11.901 (S_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: 417 Temperature: 1.350000 Total energy: -1074.328099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.328099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.009464 (E_RNA) where: Base-Base interactions energy: -784.616 where: short stacking energy: -312.491 Base-Backbone interact. energy: 1.389 local terms energy: -312.781619 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -76.865 flat angles C4'-P-C4' energy: -67.942 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: 21.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1628.276331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.276331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.489067 (E_RNA) where: Base-Base interactions energy: -1136.459 where: short stacking energy: -484.673 Base-Backbone interact. energy: 4.210 local terms energy: -497.239808 where: bonds (distance) C4'-P energy: -87.787 bonds (distance) P-C4' energy: -88.556 flat angles C4'-P-C4' energy: -97.454 flat angles P-C4'-P energy: -76.410 tors. eta vs tors. theta energy: -147.033 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1594.357808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.357808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.300816 (E_RNA) where: Base-Base interactions energy: -1149.781 where: short stacking energy: -469.516 Base-Backbone interact. energy: 1.246 local terms energy: -446.766444 where: bonds (distance) C4'-P energy: -72.057 bonds (distance) P-C4' energy: -75.125 flat angles C4'-P-C4' energy: -100.084 flat angles P-C4'-P energy: -62.354 tors. eta vs tors. theta energy: -137.147 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1560.179609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.179609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.648915 (E_RNA) where: Base-Base interactions energy: -1124.400 where: short stacking energy: -475.229 Base-Backbone interact. energy: 1.532 local terms energy: -438.780990 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -92.326 flat angles P-C4'-P energy: -63.229 tors. eta vs tors. theta energy: -149.148 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1474.509983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.509983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.285309 (E_RNA) where: Base-Base interactions energy: -1036.973 where: short stacking energy: -423.038 Base-Backbone interact. energy: -0.992 local terms energy: -438.320077 where: bonds (distance) C4'-P energy: -69.754 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -96.962 flat angles P-C4'-P energy: -68.507 tors. eta vs tors. theta energy: -124.680 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: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1430.322394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.322394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.211270 (E_RNA) where: Base-Base interactions energy: -1018.341 where: short stacking energy: -411.827 Base-Backbone interact. energy: -2.505 local terms energy: -411.365529 where: bonds (distance) C4'-P energy: -75.663 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -89.675 flat angles P-C4'-P energy: -61.125 tors. eta vs tors. theta energy: -112.089 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1346.107179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.107179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.067505 (E_RNA) where: Base-Base interactions energy: -981.695 where: short stacking energy: -387.337 Base-Backbone interact. energy: -2.714 local terms energy: -367.659014 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -81.728 flat angles P-C4'-P energy: -53.523 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1308.616421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.616421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.048237 (E_RNA) where: Base-Base interactions energy: -939.087 where: short stacking energy: -379.199 Base-Backbone interact. energy: 4.018 local terms energy: -382.978546 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -82.538 flat angles C4'-P-C4' energy: -82.844 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -97.468 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1314.760323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.760323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.647551 (E_RNA) where: Base-Base interactions energy: -958.195 where: short stacking energy: -377.593 Base-Backbone interact. energy: 0.217 local terms energy: -361.669397 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -82.138 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -108.440 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1218.929633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.929633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.757152 (E_RNA) where: Base-Base interactions energy: -866.165 where: short stacking energy: -326.700 Base-Backbone interact. energy: -0.613 local terms energy: -360.978884 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -86.562 flat angles P-C4'-P energy: -52.568 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1037.463976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.463976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.023633 (E_RNA) where: Base-Base interactions energy: -739.715 where: short stacking energy: -293.022 Base-Backbone interact. energy: 2.458 local terms energy: -323.766232 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -78.663 Dist. restrs. and SS energy: 23.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1611.132993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.132993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.796236 (E_RNA) where: Base-Base interactions energy: -1126.442 where: short stacking energy: -481.224 Base-Backbone interact. energy: 4.959 local terms energy: -490.312913 where: bonds (distance) C4'-P energy: -93.791 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -100.806 flat angles P-C4'-P energy: -68.622 tors. eta vs tors. theta energy: -145.183 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1588.633088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.633088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.364245 (E_RNA) where: Base-Base interactions energy: -1125.359 where: short stacking energy: -467.037 Base-Backbone interact. energy: 0.696 local terms energy: -464.701684 where: bonds (distance) C4'-P energy: -86.983 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -88.808 flat angles P-C4'-P energy: -68.067 tors. eta vs tors. theta energy: -143.172 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: 419 Temperature: 1.000000 Total energy: -1546.574268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.574268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.268837 (E_RNA) where: Base-Base interactions energy: -1098.570 where: short stacking energy: -470.375 Base-Backbone interact. energy: -0.735 local terms energy: -448.963738 where: bonds (distance) C4'-P energy: -75.830 bonds (distance) P-C4' energy: -87.844 flat angles C4'-P-C4' energy: -93.305 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -134.278 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1503.177401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.177401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.932224 (E_RNA) where: Base-Base interactions energy: -1066.200 where: short stacking energy: -455.602 Base-Backbone interact. energy: 5.679 local terms energy: -444.410858 where: bonds (distance) C4'-P energy: -86.854 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -91.828 flat angles P-C4'-P energy: -62.235 tors. eta vs tors. theta energy: -130.136 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1439.397257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.397257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.752872 (E_RNA) where: Base-Base interactions energy: -1034.349 where: short stacking energy: -422.293 Base-Backbone interact. energy: -0.334 local terms energy: -408.069576 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -75.332 flat angles C4'-P-C4' energy: -78.721 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -117.590 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1402.645074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.645074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.735430 (E_RNA) where: Base-Base interactions energy: -1003.089 where: short stacking energy: -408.124 Base-Backbone interact. energy: 8.001 local terms energy: -411.648155 where: bonds (distance) C4'-P energy: -74.212 bonds (distance) P-C4' energy: -73.483 flat angles C4'-P-C4' energy: -92.020 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -117.532 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1356.321709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.321709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.324998 (E_RNA) where: Base-Base interactions energy: -970.104 where: short stacking energy: -397.895 Base-Backbone interact. energy: -1.048 local terms energy: -391.173139 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -87.887 flat angles P-C4'-P energy: -63.529 tors. eta vs tors. theta energy: -108.426 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1318.139425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.139425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.444691 (E_RNA) where: Base-Base interactions energy: -947.440 where: short stacking energy: -382.818 Base-Backbone interact. energy: -1.003 local terms energy: -375.000887 where: bonds (distance) C4'-P energy: -66.211 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -82.768 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -102.100 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1197.729166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.729166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.573350 (E_RNA) where: Base-Base interactions energy: -857.604 where: short stacking energy: -340.215 Base-Backbone interact. energy: -0.793 local terms energy: -349.175887 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -82.305 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -83.714 Dist. restrs. and SS energy: 9.844 (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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1055.369312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.369312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.931948 (E_RNA) where: Base-Base interactions energy: -746.681 where: short stacking energy: -315.509 Base-Backbone interact. energy: 4.564 local terms energy: -339.815139 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -86.547 Dist. restrs. and SS energy: 26.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1640.105754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.105754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.904011 (E_RNA) where: Base-Base interactions energy: -1160.285 where: short stacking energy: -488.783 Base-Backbone interact. energy: -2.276 local terms energy: -479.342884 where: bonds (distance) C4'-P energy: -76.920 bonds (distance) P-C4' energy: -92.546 flat angles C4'-P-C4' energy: -91.932 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -142.917 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1591.266080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.266080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.889344 (E_RNA) where: Base-Base interactions energy: -1129.741 where: short stacking energy: -465.879 Base-Backbone interact. energy: -0.473 local terms energy: -462.675386 where: bonds (distance) C4'-P energy: -85.897 bonds (distance) P-C4' energy: -75.999 flat angles C4'-P-C4' energy: -99.543 flat angles P-C4'-P energy: -62.068 tors. eta vs tors. theta energy: -139.168 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1563.116324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.116324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.675044 (E_RNA) where: Base-Base interactions energy: -1110.108 where: short stacking energy: -454.370 Base-Backbone interact. energy: -0.509 local terms energy: -454.058187 where: bonds (distance) C4'-P energy: -83.535 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -103.052 flat angles P-C4'-P energy: -62.725 tors. eta vs tors. theta energy: -126.779 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1505.853010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.853010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.800139 (E_RNA) where: Base-Base interactions energy: -1081.152 where: short stacking energy: -454.603 Base-Backbone interact. energy: 0.828 local terms energy: -427.475944 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -93.786 flat angles P-C4'-P energy: -69.163 tors. eta vs tors. theta energy: -124.647 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1435.650157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.650157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.780588 (E_RNA) where: Base-Base interactions energy: -1029.517 where: short stacking energy: -427.179 Base-Backbone interact. energy: 6.036 local terms energy: -416.299545 where: bonds (distance) C4'-P energy: -76.892 bonds (distance) P-C4' energy: -78.107 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -112.570 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1436.389113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.389113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.156661 (E_RNA) where: Base-Base interactions energy: -1040.022 where: short stacking energy: -435.333 Base-Backbone interact. energy: 1.150 local terms energy: -400.284960 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -74.485 flat angles C4'-P-C4' energy: -84.342 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -114.381 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1327.066092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.066092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.291944 (E_RNA) where: Base-Base interactions energy: -951.950 where: short stacking energy: -373.088 Base-Backbone interact. energy: 2.028 local terms energy: -384.369613 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -95.822 flat angles P-C4'-P energy: -62.338 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: 7.226 (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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1301.517348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.517348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.812030 (E_RNA) where: Base-Base interactions energy: -922.744 where: short stacking energy: -364.021 Base-Backbone interact. energy: 10.488 local terms energy: -395.555409 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -86.873 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -101.539 Dist. restrs. and SS energy: 6.295 (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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1169.667510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.667510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.316493 (E_RNA) where: Base-Base interactions energy: -850.076 where: short stacking energy: -327.434 Base-Backbone interact. energy: -0.887 local terms energy: -327.353094 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: 8.649 (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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1039.046337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.046337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.758378 (E_RNA) where: Base-Base interactions energy: -759.927 where: short stacking energy: -311.634 Base-Backbone interact. energy: 4.182 local terms energy: -312.012885 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -79.605 Dist. restrs. and SS energy: 28.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1628.303600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.303600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.022731 (E_RNA) where: Base-Base interactions energy: -1152.798 where: short stacking energy: -491.067 Base-Backbone interact. energy: -0.290 local terms energy: -476.935056 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -84.477 flat angles C4'-P-C4' energy: -99.436 flat angles P-C4'-P energy: -66.979 tors. eta vs tors. theta energy: -147.448 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1593.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.964791 (E_RNA) where: Base-Base interactions energy: -1135.229 where: short stacking energy: -480.965 Base-Backbone interact. energy: -0.939 local terms energy: -458.797310 where: bonds (distance) C4'-P energy: -74.625 bonds (distance) P-C4' energy: -83.139 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -66.438 tors. eta vs tors. theta energy: -144.845 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1545.299369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.299369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.807696 (E_RNA) where: Base-Base interactions energy: -1092.631 where: short stacking energy: -452.259 Base-Backbone interact. energy: -1.651 local terms energy: -452.525994 where: bonds (distance) C4'-P energy: -83.841 bonds (distance) P-C4' energy: -74.152 flat angles C4'-P-C4' energy: -95.928 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -136.431 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1484.537333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.537333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.990339 (E_RNA) where: Base-Base interactions energy: -1080.333 where: short stacking energy: -449.514 Base-Backbone interact. energy: -1.916 local terms energy: -403.741941 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -86.862 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -125.648 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1428.072257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.072257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.189507 (E_RNA) where: Base-Base interactions energy: -1014.935 where: short stacking energy: -411.246 Base-Backbone interact. energy: -2.627 local terms energy: -412.627165 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -82.131 flat angles C4'-P-C4' energy: -87.181 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -117.222 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1390.456416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.456416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.759961 (E_RNA) where: Base-Base interactions energy: -1006.523 where: short stacking energy: -408.971 Base-Backbone interact. energy: -1.555 local terms energy: -384.682291 where: bonds (distance) C4'-P energy: -69.455 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -86.697 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -110.789 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1361.581967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.623856 (E_RNA) where: Base-Base interactions energy: -967.449 where: short stacking energy: -399.292 Base-Backbone interact. energy: -2.987 local terms energy: -395.187504 where: bonds (distance) C4'-P energy: -76.083 bonds (distance) P-C4' energy: -83.821 flat angles C4'-P-C4' energy: -82.433 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -107.900 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1267.031625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.031625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.947188 (E_RNA) where: Base-Base interactions energy: -892.232 where: short stacking energy: -370.201 Base-Backbone interact. energy: 5.384 local terms energy: -388.099472 where: bonds (distance) C4'-P energy: -72.723 bonds (distance) P-C4' energy: -71.935 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -58.328 tors. eta vs tors. theta energy: -99.651 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1187.118223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.118223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.652610 (E_RNA) where: Base-Base interactions energy: -850.105 where: short stacking energy: -323.865 Base-Backbone interact. energy: 2.995 local terms energy: -354.543450 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -100.837 Dist. restrs. and SS energy: 14.534 (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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1068.728994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.728994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.884781 (E_RNA) where: Base-Base interactions energy: -749.268 where: short stacking energy: -302.781 Base-Backbone interact. energy: -3.538 local terms energy: -340.078728 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -71.310 flat angles C4'-P-C4' energy: -84.518 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -78.140 Dist. restrs. and SS energy: 24.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1612.068087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.068087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.059106 (E_RNA) where: Base-Base interactions energy: -1135.437 where: short stacking energy: -488.598 Base-Backbone interact. energy: 5.251 local terms energy: -482.872558 where: bonds (distance) C4'-P energy: -85.865 bonds (distance) P-C4' energy: -83.539 flat angles C4'-P-C4' energy: -92.462 flat angles P-C4'-P energy: -73.534 tors. eta vs tors. theta energy: -147.472 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1619.554189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.554189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.272001 (E_RNA) where: Base-Base interactions energy: -1157.287 where: short stacking energy: -481.260 Base-Backbone interact. energy: 4.153 local terms energy: -467.137635 where: bonds (distance) C4'-P energy: -87.084 bonds (distance) P-C4' energy: -86.855 flat angles C4'-P-C4' energy: -92.126 flat angles P-C4'-P energy: -61.020 tors. eta vs tors. theta energy: -140.053 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1549.056372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.056372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.025497 (E_RNA) where: Base-Base interactions energy: -1088.292 where: short stacking energy: -464.314 Base-Backbone interact. energy: -1.741 local terms energy: -459.993071 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -100.760 flat angles P-C4'-P energy: -65.969 tors. eta vs tors. theta energy: -139.450 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1512.868160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.868160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.232593 (E_RNA) where: Base-Base interactions energy: -1077.335 where: short stacking energy: -446.243 Base-Backbone interact. energy: -1.694 local terms energy: -435.203089 where: bonds (distance) C4'-P energy: -76.662 bonds (distance) P-C4' energy: -76.824 flat angles C4'-P-C4' energy: -90.990 flat angles P-C4'-P energy: -65.143 tors. eta vs tors. theta energy: -125.584 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1421.988395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.988395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.150739 (E_RNA) where: Base-Base interactions energy: -1012.890 where: short stacking energy: -415.101 Base-Backbone interact. energy: 2.059 local terms energy: -416.320181 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -80.560 flat angles C4'-P-C4' energy: -89.127 flat angles P-C4'-P energy: -74.514 tors. eta vs tors. theta energy: -114.115 Dist. restrs. and SS energy: 5.162 (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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1412.739834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.739834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.238271 (E_RNA) where: Base-Base interactions energy: -1000.250 where: short stacking energy: -411.434 Base-Backbone interact. energy: 3.968 local terms energy: -418.956297 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -87.118 flat angles C4'-P-C4' energy: -86.627 flat angles P-C4'-P energy: -61.524 tors. eta vs tors. theta energy: -112.072 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1359.820002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.820002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.880360 (E_RNA) where: Base-Base interactions energy: -977.917 where: short stacking energy: -406.153 Base-Backbone interact. energy: 3.182 local terms energy: -391.145001 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -83.049 flat angles P-C4'-P energy: -64.011 tors. eta vs tors. theta energy: -108.879 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1316.835718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.835718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.016096 (E_RNA) where: Base-Base interactions energy: -945.044 where: short stacking energy: -385.807 Base-Backbone interact. energy: 3.873 local terms energy: -382.845012 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -102.938 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1207.871062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.871062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.600043 (E_RNA) where: Base-Base interactions energy: -860.859 where: short stacking energy: -382.976 Base-Backbone interact. energy: -0.771 local terms energy: -361.969987 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -65.457 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -101.424 Dist. restrs. and SS energy: 15.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1047.689317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.689317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.434149 (E_RNA) where: Base-Base interactions energy: -757.959 where: short stacking energy: -308.059 Base-Backbone interact. energy: -3.707 local terms energy: -312.767833 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 26.745 (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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1606.763040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.763040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.907704 (E_RNA) where: Base-Base interactions energy: -1124.797 where: short stacking energy: -460.616 Base-Backbone interact. energy: 4.489 local terms energy: -487.600152 where: bonds (distance) C4'-P energy: -86.374 bonds (distance) P-C4' energy: -82.216 flat angles C4'-P-C4' energy: -104.625 flat angles P-C4'-P energy: -70.953 tors. eta vs tors. theta energy: -143.431 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: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1591.878558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.878558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.217142 (E_RNA) where: Base-Base interactions energy: -1138.945 where: short stacking energy: -494.327 Base-Backbone interact. energy: -0.476 local terms energy: -453.796901 where: bonds (distance) C4'-P energy: -88.227 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -95.344 flat angles P-C4'-P energy: -60.806 tors. eta vs tors. theta energy: -145.472 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1567.415067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.415067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.181959 (E_RNA) where: Base-Base interactions energy: -1117.903 where: short stacking energy: -457.748 Base-Backbone interact. energy: -1.659 local terms energy: -448.619944 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -80.114 flat angles C4'-P-C4' energy: -88.344 flat angles P-C4'-P energy: -65.564 tors. eta vs tors. theta energy: -138.868 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1480.410317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.410317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.133168 (E_RNA) where: Base-Base interactions energy: -1035.600 where: short stacking energy: -417.056 Base-Backbone interact. energy: -1.490 local terms energy: -445.042764 where: bonds (distance) C4'-P energy: -75.598 bonds (distance) P-C4' energy: -82.951 flat angles C4'-P-C4' energy: -97.173 flat angles P-C4'-P energy: -63.905 tors. eta vs tors. theta energy: -125.416 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1402.977835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.977835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.460851 (E_RNA) where: Base-Base interactions energy: -1010.215 where: short stacking energy: -400.180 Base-Backbone interact. energy: -4.391 local terms energy: -390.855160 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -85.457 flat angles C4'-P-C4' energy: -86.199 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -104.619 Dist. restrs. and SS energy: 2.483 (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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1390.572173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.572173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.988985 (E_RNA) where: Base-Base interactions energy: -1002.634 where: short stacking energy: -404.372 Base-Backbone interact. energy: -0.190 local terms energy: -392.164247 where: bonds (distance) C4'-P energy: -84.254 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -114.875 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1339.698803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.698803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.992941 (E_RNA) where: Base-Base interactions energy: -952.706 where: short stacking energy: -380.511 Base-Backbone interact. energy: -0.545 local terms energy: -391.741017 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -88.999 flat angles P-C4'-P energy: -60.286 tors. eta vs tors. theta energy: -114.855 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1259.060340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.060340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.413749 (E_RNA) where: Base-Base interactions energy: -892.938 where: short stacking energy: -348.772 Base-Backbone interact. energy: 2.113 local terms energy: -384.589721 where: bonds (distance) C4'-P energy: -72.315 bonds (distance) P-C4' energy: -77.088 flat angles C4'-P-C4' energy: -89.338 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -95.251 Dist. restrs. and SS energy: 16.353 (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: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1256.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.273712 (E_RNA) where: Base-Base interactions energy: -923.768 where: short stacking energy: -359.097 Base-Backbone interact. energy: -0.912 local terms energy: -338.594447 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -65.347 flat angles C4'-P-C4' energy: -79.089 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -100.085 Dist. restrs. and SS energy: 7.222 (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: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1094.907808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.907808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.553079 (E_RNA) where: Base-Base interactions energy: -804.923 where: short stacking energy: -319.894 Base-Backbone interact. energy: 3.348 local terms energy: -310.977343 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -74.709 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1625.680614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.680614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.561963 (E_RNA) where: Base-Base interactions energy: -1156.575 where: short stacking energy: -498.153 Base-Backbone interact. energy: 2.601 local terms energy: -472.587421 where: bonds (distance) C4'-P energy: -78.177 bonds (distance) P-C4' energy: -87.408 flat angles C4'-P-C4' energy: -94.642 flat angles P-C4'-P energy: -67.150 tors. eta vs tors. theta energy: -145.210 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1603.459249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.459249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.997818 (E_RNA) where: Base-Base interactions energy: -1137.165 where: short stacking energy: -490.125 Base-Backbone interact. energy: 1.324 local terms energy: -469.156597 where: bonds (distance) C4'-P energy: -84.828 bonds (distance) P-C4' energy: -83.415 flat angles C4'-P-C4' energy: -95.517 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -141.787 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1564.315353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.315353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.054616 (E_RNA) where: Base-Base interactions energy: -1100.402 where: short stacking energy: -461.796 Base-Backbone interact. energy: -0.909 local terms energy: -464.743869 where: bonds (distance) C4'-P energy: -86.907 bonds (distance) P-C4' energy: -69.636 flat angles C4'-P-C4' energy: -98.321 flat angles P-C4'-P energy: -70.169 tors. eta vs tors. theta energy: -139.710 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1477.080739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.080739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.747083 (E_RNA) where: Base-Base interactions energy: -1059.108 where: short stacking energy: -441.072 Base-Backbone interact. energy: 2.938 local terms energy: -422.576238 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -90.222 flat angles P-C4'-P energy: -69.198 tors. eta vs tors. theta energy: -123.739 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1432.762552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.762552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.871447 (E_RNA) where: Base-Base interactions energy: -1014.167 where: short stacking energy: -395.457 Base-Backbone interact. energy: -0.716 local terms energy: -420.989284 where: bonds (distance) C4'-P energy: -75.915 bonds (distance) P-C4' energy: -73.295 flat angles C4'-P-C4' energy: -95.423 flat angles P-C4'-P energy: -55.232 tors. eta vs tors. theta energy: -121.124 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1391.768264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.768264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.632284 (E_RNA) where: Base-Base interactions energy: -1000.151 where: short stacking energy: -397.685 Base-Backbone interact. energy: -1.244 local terms energy: -394.237350 where: bonds (distance) C4'-P energy: -85.720 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -64.349 tors. eta vs tors. theta energy: -107.020 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1354.335018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.335018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.284441 (E_RNA) where: Base-Base interactions energy: -1004.709 where: short stacking energy: -400.570 Base-Backbone interact. energy: -1.258 local terms energy: -356.317784 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -72.235 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -116.995 Dist. restrs. and SS energy: 7.949 (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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1255.024795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.024795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.522574 (E_RNA) where: Base-Base interactions energy: -904.498 where: short stacking energy: -390.081 Base-Backbone interact. energy: 7.752 local terms energy: -364.775897 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -76.084 flat angles C4'-P-C4' energy: -81.662 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -100.577 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1243.317741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.317741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.793234 (E_RNA) where: Base-Base interactions energy: -901.579 where: short stacking energy: -361.211 Base-Backbone interact. energy: -1.071 local terms energy: -349.143001 where: bonds (distance) C4'-P energy: -62.532 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -73.448 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1053.805760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.805760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.936755 (E_RNA) where: Base-Base interactions energy: -763.824 where: short stacking energy: -309.681 Base-Backbone interact. energy: 6.535 local terms energy: -321.647633 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -87.789 Dist. restrs. and SS energy: 25.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1629.073648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.073648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.124714 (E_RNA) where: Base-Base interactions energy: -1145.920 where: short stacking energy: -481.853 Base-Backbone interact. energy: 7.075 local terms energy: -491.279440 where: bonds (distance) C4'-P energy: -81.615 bonds (distance) P-C4' energy: -79.988 flat angles C4'-P-C4' energy: -105.946 flat angles P-C4'-P energy: -72.998 tors. eta vs tors. theta energy: -150.731 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1604.492575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.492575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.343128 (E_RNA) where: Base-Base interactions energy: -1133.591 where: short stacking energy: -480.589 Base-Backbone interact. energy: -1.103 local terms energy: -470.649195 where: bonds (distance) C4'-P energy: -82.493 bonds (distance) P-C4' energy: -80.153 flat angles C4'-P-C4' energy: -98.602 flat angles P-C4'-P energy: -66.898 tors. eta vs tors. theta energy: -142.504 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1563.411192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.411192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.515174 (E_RNA) where: Base-Base interactions energy: -1089.711 where: short stacking energy: -447.074 Base-Backbone interact. energy: -1.432 local terms energy: -473.372141 where: bonds (distance) C4'-P energy: -86.702 bonds (distance) P-C4' energy: -82.247 flat angles C4'-P-C4' energy: -101.138 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -135.915 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1502.503786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.503786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.231795 (E_RNA) where: Base-Base interactions energy: -1066.169 where: short stacking energy: -421.740 Base-Backbone interact. energy: 0.875 local terms energy: -438.937069 where: bonds (distance) C4'-P energy: -78.468 bonds (distance) P-C4' energy: -83.410 flat angles C4'-P-C4' energy: -84.175 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -129.175 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1427.090966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.090966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.263473 (E_RNA) where: Base-Base interactions energy: -1034.158 where: short stacking energy: -411.184 Base-Backbone interact. energy: 0.454 local terms energy: -396.560086 where: bonds (distance) C4'-P energy: -59.303 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -64.273 tors. eta vs tors. theta energy: -113.976 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1394.504869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.504869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.053678 (E_RNA) where: Base-Base interactions energy: -998.854 where: short stacking energy: -410.662 Base-Backbone interact. energy: 1.250 local terms energy: -399.449831 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -95.759 flat angles P-C4'-P energy: -57.057 tors. eta vs tors. theta energy: -111.485 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1360.945155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.945155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.027525 (E_RNA) where: Base-Base interactions energy: -968.866 where: short stacking energy: -407.012 Base-Backbone interact. energy: -1.469 local terms energy: -396.692594 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -72.289 flat angles C4'-P-C4' energy: -75.694 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -116.323 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1240.847775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.847775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.622124 (E_RNA) where: Base-Base interactions energy: -887.162 where: short stacking energy: -347.516 Base-Backbone interact. energy: -1.319 local terms energy: -367.140989 where: bonds (distance) C4'-P energy: -64.677 bonds (distance) P-C4' energy: -80.354 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -96.252 Dist. restrs. and SS energy: 14.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1243.859910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.859910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.304352 (E_RNA) where: Base-Base interactions energy: -889.430 where: short stacking energy: -365.047 Base-Backbone interact. energy: -0.418 local terms energy: -364.456641 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -72.812 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -53.558 tors. eta vs tors. theta energy: -93.703 Dist. restrs. and SS energy: 10.444 (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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1060.429469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.429469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.443814 (E_RNA) where: Base-Base interactions energy: -774.470 where: short stacking energy: -312.650 Base-Backbone interact. energy: 0.237 local terms energy: -309.210911 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -90.501 Dist. restrs. and SS energy: 23.014 (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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1627.846417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.846417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.677057 (E_RNA) where: Base-Base interactions energy: -1161.303 where: short stacking energy: -468.297 Base-Backbone interact. energy: 6.841 local terms energy: -474.215384 where: bonds (distance) C4'-P energy: -89.767 bonds (distance) P-C4' energy: -85.110 flat angles C4'-P-C4' energy: -93.494 flat angles P-C4'-P energy: -65.938 tors. eta vs tors. theta energy: -139.907 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1607.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.049172 (E_RNA) where: Base-Base interactions energy: -1122.358 where: short stacking energy: -465.853 Base-Backbone interact. energy: 0.095 local terms energy: -486.786354 where: bonds (distance) C4'-P energy: -86.698 bonds (distance) P-C4' energy: -92.509 flat angles C4'-P-C4' energy: -97.393 flat angles P-C4'-P energy: -68.510 tors. eta vs tors. theta energy: -141.678 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1520.504162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.504162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.068707 (E_RNA) where: Base-Base interactions energy: -1077.971 where: short stacking energy: -436.337 Base-Backbone interact. energy: -1.441 local terms energy: -442.656918 where: bonds (distance) C4'-P energy: -79.620 bonds (distance) P-C4' energy: -81.919 flat angles C4'-P-C4' energy: -87.770 flat angles P-C4'-P energy: -66.054 tors. eta vs tors. theta energy: -127.294 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1559.329796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.329796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.857698 (E_RNA) where: Base-Base interactions energy: -1119.752 where: short stacking energy: -447.831 Base-Backbone interact. energy: -1.869 local terms energy: -439.236258 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -75.538 flat angles C4'-P-C4' energy: -90.403 flat angles P-C4'-P energy: -58.936 tors. eta vs tors. theta energy: -143.996 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1456.715663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.715663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.462194 (E_RNA) where: Base-Base interactions energy: -1032.079 where: short stacking energy: -421.796 Base-Backbone interact. energy: -1.867 local terms energy: -425.516365 where: bonds (distance) C4'-P energy: -84.954 bonds (distance) P-C4' energy: -75.786 flat angles C4'-P-C4' energy: -92.140 flat angles P-C4'-P energy: -61.413 tors. eta vs tors. theta energy: -111.223 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1393.622380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.622380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.682640 (E_RNA) where: Base-Base interactions energy: -990.736 where: short stacking energy: -385.741 Base-Backbone interact. energy: -2.930 local terms energy: -406.016649 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -86.171 flat angles C4'-P-C4' energy: -85.891 flat angles P-C4'-P energy: -53.908 tors. eta vs tors. theta energy: -106.181 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1370.710495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.710495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.152278 (E_RNA) where: Base-Base interactions energy: -961.574 where: short stacking energy: -397.693 Base-Backbone interact. energy: -0.899 local terms energy: -415.679117 where: bonds (distance) C4'-P energy: -80.969 bonds (distance) P-C4' energy: -78.117 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -62.112 tors. eta vs tors. theta energy: -112.072 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1252.310866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.310866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.438291 (E_RNA) where: Base-Base interactions energy: -899.986 where: short stacking energy: -353.886 Base-Backbone interact. energy: -0.976 local terms energy: -359.475520 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -70.296 flat angles C4'-P-C4' energy: -77.403 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -104.097 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1233.892994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.892994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.231475 (E_RNA) where: Base-Base interactions energy: -902.309 where: short stacking energy: -372.658 Base-Backbone interact. energy: -2.872 local terms energy: -340.050611 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -73.054 flat angles C4'-P-C4' energy: -79.656 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -93.684 Dist. restrs. and SS energy: 11.338 (S_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: 426 Temperature: 1.350000 Total energy: -1042.969300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.969300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.704284 (E_RNA) where: Base-Base interactions energy: -743.928 where: short stacking energy: -297.967 Base-Backbone interact. energy: -0.994 local terms energy: -320.782677 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -76.795 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -73.450 Dist. restrs. and SS energy: 22.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1627.797756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.797756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.540804 (E_RNA) where: Base-Base interactions energy: -1147.029 where: short stacking energy: -480.883 Base-Backbone interact. energy: 2.916 local terms energy: -484.428163 where: bonds (distance) C4'-P energy: -74.982 bonds (distance) P-C4' energy: -92.629 flat angles C4'-P-C4' energy: -101.518 flat angles P-C4'-P energy: -69.929 tors. eta vs tors. theta energy: -145.370 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1574.111088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.111088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.440820 (E_RNA) where: Base-Base interactions energy: -1120.198 where: short stacking energy: -478.685 Base-Backbone interact. energy: -0.420 local terms energy: -454.822347 where: bonds (distance) C4'-P energy: -77.928 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -99.842 flat angles P-C4'-P energy: -61.971 tors. eta vs tors. theta energy: -138.863 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1528.492597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.492597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.508752 (E_RNA) where: Base-Base interactions energy: -1080.793 where: short stacking energy: -453.572 Base-Backbone interact. energy: -1.316 local terms energy: -448.399701 where: bonds (distance) C4'-P energy: -81.778 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -90.919 flat angles P-C4'-P energy: -69.118 tors. eta vs tors. theta energy: -130.144 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1520.478800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.426450 (E_RNA) where: Base-Base interactions energy: -1079.064 where: short stacking energy: -443.505 Base-Backbone interact. energy: -3.130 local terms energy: -440.232445 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -76.875 flat angles C4'-P-C4' energy: -97.880 flat angles P-C4'-P energy: -65.849 tors. eta vs tors. theta energy: -136.250 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1454.540834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.540834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.246246 (E_RNA) where: Base-Base interactions energy: -1044.833 where: short stacking energy: -434.306 Base-Backbone interact. energy: -1.992 local terms energy: -410.420806 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -77.724 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -130.218 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1386.007956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.007956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.665993 (E_RNA) where: Base-Base interactions energy: -978.035 where: short stacking energy: -397.849 Base-Backbone interact. energy: -3.018 local terms energy: -408.612779 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -83.283 flat angles C4'-P-C4' energy: -93.681 flat angles P-C4'-P energy: -61.925 tors. eta vs tors. theta energy: -111.480 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1348.320546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.320546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.278592 (E_RNA) where: Base-Base interactions energy: -959.225 where: short stacking energy: -372.750 Base-Backbone interact. energy: -0.497 local terms energy: -396.556968 where: bonds (distance) C4'-P energy: -73.418 bonds (distance) P-C4' energy: -79.102 flat angles C4'-P-C4' energy: -82.174 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -109.439 Dist. restrs. and SS energy: 7.958 (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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1250.721046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.721046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.999134 (E_RNA) where: Base-Base interactions energy: -889.417 where: short stacking energy: -358.182 Base-Backbone interact. energy: 4.936 local terms energy: -375.518062 where: bonds (distance) C4'-P energy: -88.734 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -74.723 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -104.791 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1236.649235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.649235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.587085 (E_RNA) where: Base-Base interactions energy: -914.101 where: short stacking energy: -358.275 Base-Backbone interact. energy: 0.280 local terms energy: -330.765835 where: bonds (distance) C4'-P energy: -66.042 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 7.938 (S_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: 427 Temperature: 1.350000 Total energy: -1058.242034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.242034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.481835 (E_RNA) where: Base-Base interactions energy: -776.709 where: short stacking energy: -309.474 Base-Backbone interact. energy: 3.944 local terms energy: -301.717311 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -81.272 Dist. restrs. and SS energy: 16.240 (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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1630.979090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.979090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.992719 (E_RNA) where: Base-Base interactions energy: -1150.447 where: short stacking energy: -483.970 Base-Backbone interact. energy: -2.190 local terms energy: -479.355056 where: bonds (distance) C4'-P energy: -86.239 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -94.339 flat angles P-C4'-P energy: -72.527 tors. eta vs tors. theta energy: -145.611 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1623.161294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.161294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.590344 (E_RNA) where: Base-Base interactions energy: -1155.419 where: short stacking energy: -470.523 Base-Backbone interact. energy: 3.959 local terms energy: -473.130434 where: bonds (distance) C4'-P energy: -83.385 bonds (distance) P-C4' energy: -84.516 flat angles C4'-P-C4' energy: -98.237 flat angles P-C4'-P energy: -68.075 tors. eta vs tors. theta energy: -138.917 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1570.672281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.672281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.632739 (E_RNA) where: Base-Base interactions energy: -1129.421 where: short stacking energy: -456.585 Base-Backbone interact. energy: 3.238 local terms energy: -445.449224 where: bonds (distance) C4'-P energy: -74.353 bonds (distance) P-C4' energy: -79.916 flat angles C4'-P-C4' energy: -100.146 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -135.743 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1491.227152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.227152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.449132 (E_RNA) where: Base-Base interactions energy: -1048.309 where: short stacking energy: -440.933 Base-Backbone interact. energy: -2.003 local terms energy: -443.137127 where: bonds (distance) C4'-P energy: -67.877 bonds (distance) P-C4' energy: -81.545 flat angles C4'-P-C4' energy: -94.474 flat angles P-C4'-P energy: -65.192 tors. eta vs tors. theta energy: -134.049 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1420.735418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.735418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.637749 (E_RNA) where: Base-Base interactions energy: -1017.155 where: short stacking energy: -398.659 Base-Backbone interact. energy: -2.247 local terms energy: -405.235219 where: bonds (distance) C4'-P energy: -74.910 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -85.159 flat angles P-C4'-P energy: -60.829 tors. eta vs tors. theta energy: -115.480 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1415.665173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.665173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.360107 (E_RNA) where: Base-Base interactions energy: -1006.510 where: short stacking energy: -421.222 Base-Backbone interact. energy: -1.503 local terms energy: -411.347087 where: bonds (distance) C4'-P energy: -86.970 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -77.013 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -124.387 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1368.786027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.786027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.252555 (E_RNA) where: Base-Base interactions energy: -1000.695 where: short stacking energy: -411.092 Base-Backbone interact. energy: 1.508 local terms energy: -374.065771 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -120.168 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1247.206164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.206164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.566830 (E_RNA) where: Base-Base interactions energy: -912.145 where: short stacking energy: -367.230 Base-Backbone interact. energy: -2.420 local terms energy: -344.002144 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -91.014 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1213.444910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.444910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.674994 (E_RNA) where: Base-Base interactions energy: -891.663 where: short stacking energy: -326.604 Base-Backbone interact. energy: 0.811 local terms energy: -330.823447 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -82.889 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1094.153611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.153611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.902341 (E_RNA) where: Base-Base interactions energy: -756.973 where: short stacking energy: -321.471 Base-Backbone interact. energy: -0.440 local terms energy: -354.488553 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -68.496 flat angles P-C4'-P energy: -52.742 tors. eta vs tors. theta energy: -98.615 Dist. restrs. and SS energy: 17.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1618.946321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.946321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.138178 (E_RNA) where: Base-Base interactions energy: -1132.394 where: short stacking energy: -459.976 Base-Backbone interact. energy: -1.917 local terms energy: -485.827653 where: bonds (distance) C4'-P energy: -87.945 bonds (distance) P-C4' energy: -85.825 flat angles C4'-P-C4' energy: -98.998 flat angles P-C4'-P energy: -74.855 tors. eta vs tors. theta energy: -138.205 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1606.102271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.102271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.192602 (E_RNA) where: Base-Base interactions energy: -1148.990 where: short stacking energy: -493.885 Base-Backbone interact. energy: 6.462 local terms energy: -464.664027 where: bonds (distance) C4'-P energy: -68.423 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -69.614 tors. eta vs tors. theta energy: -146.505 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1554.411117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.411117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.406147 (E_RNA) where: Base-Base interactions energy: -1108.582 where: short stacking energy: -447.092 Base-Backbone interact. energy: -2.564 local terms energy: -444.259869 where: bonds (distance) C4'-P energy: -75.988 bonds (distance) P-C4' energy: -85.093 flat angles C4'-P-C4' energy: -90.290 flat angles P-C4'-P energy: -67.037 tors. eta vs tors. theta energy: -125.853 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1491.934868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.934868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.008442 (E_RNA) where: Base-Base interactions energy: -1080.535 where: short stacking energy: -436.601 Base-Backbone interact. energy: 3.497 local terms energy: -416.969981 where: bonds (distance) C4'-P energy: -73.434 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -94.855 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -124.624 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1451.493035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.493035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.922877 (E_RNA) where: Base-Base interactions energy: -1040.020 where: short stacking energy: -428.885 Base-Backbone interact. energy: 1.663 local terms energy: -417.565983 where: bonds (distance) C4'-P energy: -77.503 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -85.292 flat angles P-C4'-P energy: -67.084 tors. eta vs tors. theta energy: -113.978 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1401.161980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.161980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.139982 (E_RNA) where: Base-Base interactions energy: -1006.762 where: short stacking energy: -400.601 Base-Backbone interact. energy: -3.689 local terms energy: -393.688716 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -73.440 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -113.174 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1344.063288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.063288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.640617 (E_RNA) where: Base-Base interactions energy: -972.706 where: short stacking energy: -394.923 Base-Backbone interact. energy: -0.933 local terms energy: -378.001344 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -75.438 flat angles C4'-P-C4' energy: -85.591 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -108.214 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1237.775894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.775894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.618857 (E_RNA) where: Base-Base interactions energy: -896.463 where: short stacking energy: -331.383 Base-Backbone interact. energy: -1.577 local terms energy: -352.579731 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 12.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1230.790703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.790703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.880094 (E_RNA) where: Base-Base interactions energy: -852.316 where: short stacking energy: -353.288 Base-Backbone interact. energy: -0.833 local terms energy: -387.731615 where: bonds (distance) C4'-P energy: -77.672 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -78.439 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -106.719 Dist. restrs. and SS energy: 10.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1063.554980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.554980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.048307 (E_RNA) where: Base-Base interactions energy: -769.253 where: short stacking energy: -305.815 Base-Backbone interact. energy: -1.949 local terms energy: -308.846705 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -81.388 Dist. restrs. and SS energy: 16.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1634.452164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.452164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.545284 (E_RNA) where: Base-Base interactions energy: -1135.351 where: short stacking energy: -477.957 Base-Backbone interact. energy: 4.829 local terms energy: -505.024031 where: bonds (distance) C4'-P energy: -93.583 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -100.720 flat angles P-C4'-P energy: -80.892 tors. eta vs tors. theta energy: -148.497 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1611.246764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.246764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.885878 (E_RNA) where: Base-Base interactions energy: -1129.203 where: short stacking energy: -473.105 Base-Backbone interact. energy: -1.591 local terms energy: -482.091646 where: bonds (distance) C4'-P energy: -90.806 bonds (distance) P-C4' energy: -78.712 flat angles C4'-P-C4' energy: -99.418 flat angles P-C4'-P energy: -69.937 tors. eta vs tors. theta energy: -143.219 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1533.087638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.587740 (E_RNA) where: Base-Base interactions energy: -1080.783 where: short stacking energy: -443.858 Base-Backbone interact. energy: 7.623 local terms energy: -461.427781 where: bonds (distance) C4'-P energy: -83.764 bonds (distance) P-C4' energy: -88.384 flat angles C4'-P-C4' energy: -90.499 flat angles P-C4'-P energy: -67.275 tors. eta vs tors. theta energy: -131.505 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1524.018912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.018912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.015230 (E_RNA) where: Base-Base interactions energy: -1079.432 where: short stacking energy: -438.018 Base-Backbone interact. energy: -1.263 local terms energy: -444.320668 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -103.353 flat angles P-C4'-P energy: -65.589 tors. eta vs tors. theta energy: -134.923 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1474.617364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.617364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.443061 (E_RNA) where: Base-Base interactions energy: -1073.839 where: short stacking energy: -430.738 Base-Backbone interact. energy: -0.495 local terms energy: -403.109187 where: bonds (distance) C4'-P energy: -83.510 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -85.947 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -111.615 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1411.207675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.207675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.498530 (E_RNA) where: Base-Base interactions energy: -1024.313 where: short stacking energy: -410.322 Base-Backbone interact. energy: -2.509 local terms energy: -386.675966 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -79.494 flat angles C4'-P-C4' energy: -95.166 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -113.236 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1339.446969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.446969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.663856 (E_RNA) where: Base-Base interactions energy: -970.481 where: short stacking energy: -389.573 Base-Backbone interact. energy: 7.913 local terms energy: -385.096113 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -75.346 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -119.912 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1250.580103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.580103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.158060 (E_RNA) where: Base-Base interactions energy: -907.328 where: short stacking energy: -355.874 Base-Backbone interact. energy: -2.163 local terms energy: -358.667461 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -83.155 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -93.574 Dist. restrs. and SS energy: 17.578 (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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1226.244995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.244995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.386582 (E_RNA) where: Base-Base interactions energy: -909.829 where: short stacking energy: -359.417 Base-Backbone interact. energy: 1.946 local terms energy: -325.502969 where: bonds (distance) C4'-P energy: -71.130 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -98.927 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1072.260478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.260478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.677105 (E_RNA) where: Base-Base interactions energy: -777.498 where: short stacking energy: -322.402 Base-Backbone interact. energy: -1.053 local terms energy: -318.125655 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -79.420 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: 24.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1613.089983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.089983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.137811 (E_RNA) where: Base-Base interactions energy: -1153.367 where: short stacking energy: -486.188 Base-Backbone interact. energy: 5.287 local terms energy: -466.058015 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -97.760 flat angles P-C4'-P energy: -67.828 tors. eta vs tors. theta energy: -143.555 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: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1593.342738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.342738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.065486 (E_RNA) where: Base-Base interactions energy: -1117.456 where: short stacking energy: -459.332 Base-Backbone interact. energy: -1.192 local terms energy: -475.417691 where: bonds (distance) C4'-P energy: -76.921 bonds (distance) P-C4' energy: -94.698 flat angles C4'-P-C4' energy: -102.184 flat angles P-C4'-P energy: -60.400 tors. eta vs tors. theta energy: -141.215 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1523.984049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.984049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.138158 (E_RNA) where: Base-Base interactions energy: -1076.466 where: short stacking energy: -455.029 Base-Backbone interact. energy: 0.131 local terms energy: -448.803491 where: bonds (distance) C4'-P energy: -76.088 bonds (distance) P-C4' energy: -78.432 flat angles C4'-P-C4' energy: -99.998 flat angles P-C4'-P energy: -65.561 tors. eta vs tors. theta energy: -128.725 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1556.828905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.828905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.741967 (E_RNA) where: Base-Base interactions energy: -1102.849 where: short stacking energy: -458.503 Base-Backbone interact. energy: -2.948 local terms energy: -451.945412 where: bonds (distance) C4'-P energy: -71.619 bonds (distance) P-C4' energy: -82.928 flat angles C4'-P-C4' energy: -94.924 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -140.772 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1433.440220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.440220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.173075 (E_RNA) where: Base-Base interactions energy: -1021.671 where: short stacking energy: -422.565 Base-Backbone interact. energy: -0.796 local terms energy: -415.706123 where: bonds (distance) C4'-P energy: -75.935 bonds (distance) P-C4' energy: -84.474 flat angles C4'-P-C4' energy: -82.936 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -121.801 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1339.288156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.288156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.362425 (E_RNA) where: Base-Base interactions energy: -954.897 where: short stacking energy: -398.247 Base-Backbone interact. energy: 0.501 local terms energy: -391.966421 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -88.996 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -109.856 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1340.061568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.061568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.490211 (E_RNA) where: Base-Base interactions energy: -971.085 where: short stacking energy: -374.011 Base-Backbone interact. energy: 4.053 local terms energy: -378.459033 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -105.468 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1282.485542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.485542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.006885 (E_RNA) where: Base-Base interactions energy: -932.234 where: short stacking energy: -404.866 Base-Backbone interact. energy: -0.799 local terms energy: -363.973863 where: bonds (distance) C4'-P energy: -67.212 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -109.591 Dist. restrs. and SS energy: 14.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1190.915027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.915027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.711018 (E_RNA) where: Base-Base interactions energy: -852.337 where: short stacking energy: -329.730 Base-Backbone interact. energy: 0.543 local terms energy: -348.916901 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -91.162 Dist. restrs. and SS energy: 9.796 (S_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: 431 Temperature: 1.350000 Total energy: -1103.521999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.521999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.861899 (E_RNA) where: Base-Base interactions energy: -800.909 where: short stacking energy: -319.938 Base-Backbone interact. energy: 0.124 local terms energy: -324.077779 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -72.930 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: 21.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1613.962559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.962559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.325357 (E_RNA) where: Base-Base interactions energy: -1154.558 where: short stacking energy: -476.928 Base-Backbone interact. energy: 10.204 local terms energy: -470.970593 where: bonds (distance) C4'-P energy: -81.806 bonds (distance) P-C4' energy: -87.650 flat angles C4'-P-C4' energy: -89.778 flat angles P-C4'-P energy: -70.365 tors. eta vs tors. theta energy: -141.372 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1603.135660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.135660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.093369 (E_RNA) where: Base-Base interactions energy: -1133.821 where: short stacking energy: -475.643 Base-Backbone interact. energy: 3.762 local terms energy: -474.034141 where: bonds (distance) C4'-P energy: -87.436 bonds (distance) P-C4' energy: -88.152 flat angles C4'-P-C4' energy: -98.244 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -138.868 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1564.776936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.776936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.640539 (E_RNA) where: Base-Base interactions energy: -1123.959 where: short stacking energy: -465.916 Base-Backbone interact. energy: -3.719 local terms energy: -437.962510 where: bonds (distance) C4'-P energy: -69.015 bonds (distance) P-C4' energy: -73.324 flat angles C4'-P-C4' energy: -95.191 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -132.919 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1492.634782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.634782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.203295 (E_RNA) where: Base-Base interactions energy: -1077.339 where: short stacking energy: -433.032 Base-Backbone interact. energy: -0.276 local terms energy: -416.588390 where: bonds (distance) C4'-P energy: -72.937 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -92.622 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -128.830 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1455.863882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.863882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.438097 (E_RNA) where: Base-Base interactions energy: -1030.550 where: short stacking energy: -421.726 Base-Backbone interact. energy: -2.966 local terms energy: -428.922397 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -74.350 flat angles C4'-P-C4' energy: -92.938 flat angles P-C4'-P energy: -61.213 tors. eta vs tors. theta energy: -129.205 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1383.210038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.210038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.853257 (E_RNA) where: Base-Base interactions energy: -1005.128 where: short stacking energy: -409.274 Base-Backbone interact. energy: 3.921 local terms energy: -392.646450 where: bonds (distance) C4'-P energy: -72.507 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -79.035 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -112.213 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1396.865326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.865326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.816013 (E_RNA) where: Base-Base interactions energy: -1003.930 where: short stacking energy: -418.038 Base-Backbone interact. energy: -4.520 local terms energy: -393.366006 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -84.087 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -120.057 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1254.321923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.321923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.700830 (E_RNA) where: Base-Base interactions energy: -911.843 where: short stacking energy: -378.046 Base-Backbone interact. energy: -0.780 local terms energy: -353.077971 where: bonds (distance) C4'-P energy: -62.510 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -78.417 flat angles P-C4'-P energy: -50.570 tors. eta vs tors. theta energy: -97.818 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1212.026769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.026769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.183281 (E_RNA) where: Base-Base interactions energy: -852.478 where: short stacking energy: -333.498 Base-Backbone interact. energy: -0.152 local terms energy: -368.553094 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -76.415 flat angles P-C4'-P energy: -59.522 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: 9.157 (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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1095.438997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.438997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.882411 (E_RNA) where: Base-Base interactions energy: -780.496 where: short stacking energy: -322.727 Base-Backbone interact. energy: 1.744 local terms energy: -333.130783 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -92.260 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1628.441003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.441003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.522849 (E_RNA) where: Base-Base interactions energy: -1160.009 where: short stacking energy: -483.965 Base-Backbone interact. energy: 5.394 local terms energy: -474.907061 where: bonds (distance) C4'-P energy: -91.528 bonds (distance) P-C4' energy: -75.118 flat angles C4'-P-C4' energy: -95.185 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -142.947 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1582.563583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.563583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.782720 (E_RNA) where: Base-Base interactions energy: -1111.150 where: short stacking energy: -469.366 Base-Backbone interact. energy: 8.428 local terms energy: -481.060430 where: bonds (distance) C4'-P energy: -96.689 bonds (distance) P-C4' energy: -77.505 flat angles C4'-P-C4' energy: -92.325 flat angles P-C4'-P energy: -70.067 tors. eta vs tors. theta energy: -144.475 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: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1576.994769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.994769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.669931 (E_RNA) where: Base-Base interactions energy: -1118.351 where: short stacking energy: -458.601 Base-Backbone interact. energy: 0.168 local terms energy: -460.486947 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -83.248 flat angles C4'-P-C4' energy: -100.573 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -139.034 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1486.590113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.590113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.537167 (E_RNA) where: Base-Base interactions energy: -1036.276 where: short stacking energy: -416.607 Base-Backbone interact. energy: -2.764 local terms energy: -449.496487 where: bonds (distance) C4'-P energy: -82.208 bonds (distance) P-C4' energy: -81.220 flat angles C4'-P-C4' energy: -90.136 flat angles P-C4'-P energy: -71.258 tors. eta vs tors. theta energy: -124.674 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1466.260815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.260815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.307942 (E_RNA) where: Base-Base interactions energy: -1047.339 where: short stacking energy: -425.095 Base-Backbone interact. energy: 1.590 local terms energy: -426.558938 where: bonds (distance) C4'-P energy: -67.912 bonds (distance) P-C4' energy: -78.212 flat angles C4'-P-C4' energy: -99.885 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -126.962 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1415.550226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.550226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.120056 (E_RNA) where: Base-Base interactions energy: -1008.354 where: short stacking energy: -436.000 Base-Backbone interact. energy: -0.691 local terms energy: -409.074660 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -87.045 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -121.491 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1339.834500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.834500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.613548 (E_RNA) where: Base-Base interactions energy: -954.974 where: short stacking energy: -379.111 Base-Backbone interact. energy: -2.526 local terms energy: -389.113752 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -57.291 tors. eta vs tors. theta energy: -105.468 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: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1278.617080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.617080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.069894 (E_RNA) where: Base-Base interactions energy: -911.792 where: short stacking energy: -361.192 Base-Backbone interact. energy: -0.853 local terms energy: -373.424528 where: bonds (distance) C4'-P energy: -76.716 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -84.696 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -93.277 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1207.166495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.166495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.600864 (E_RNA) where: Base-Base interactions energy: -867.853 where: short stacking energy: -348.032 Base-Backbone interact. energy: -0.743 local terms energy: -345.004888 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -95.408 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1019.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.388113 (E_RNA) where: Base-Base interactions energy: -735.282 where: short stacking energy: -317.161 Base-Backbone interact. energy: 1.077 local terms energy: -316.182923 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -86.259 Dist. restrs. and SS energy: 30.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1600.202272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.202272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.872724 (E_RNA) where: Base-Base interactions energy: -1127.664 where: short stacking energy: -486.055 Base-Backbone interact. energy: -1.753 local terms energy: -471.456350 where: bonds (distance) C4'-P energy: -78.249 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -95.505 flat angles P-C4'-P energy: -77.259 tors. eta vs tors. theta energy: -141.849 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1594.362253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.362253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.303172 (E_RNA) where: Base-Base interactions energy: -1145.459 where: short stacking energy: -473.710 Base-Backbone interact. energy: 7.364 local terms energy: -457.208955 where: bonds (distance) C4'-P energy: -78.215 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -97.700 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -150.528 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1567.577493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.577493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.352585 (E_RNA) where: Base-Base interactions energy: -1099.016 where: short stacking energy: -457.608 Base-Backbone interact. energy: -3.216 local terms energy: -467.120685 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -81.600 flat angles C4'-P-C4' energy: -98.892 flat angles P-C4'-P energy: -68.079 tors. eta vs tors. theta energy: -139.109 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1488.405802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.405802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.826874 (E_RNA) where: Base-Base interactions energy: -1052.384 where: short stacking energy: -437.069 Base-Backbone interact. energy: -2.445 local terms energy: -435.997511 where: bonds (distance) C4'-P energy: -73.034 bonds (distance) P-C4' energy: -80.380 flat angles C4'-P-C4' energy: -93.011 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -129.159 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1436.280165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.280165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.167677 (E_RNA) where: Base-Base interactions energy: -1025.993 where: short stacking energy: -419.963 Base-Backbone interact. energy: -1.786 local terms energy: -412.388764 where: bonds (distance) C4'-P energy: -69.990 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -91.517 flat angles P-C4'-P energy: -59.391 tors. eta vs tors. theta energy: -122.161 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1417.897374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.897374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.507758 (E_RNA) where: Base-Base interactions energy: -1022.555 where: short stacking energy: -425.169 Base-Backbone interact. energy: 2.234 local terms energy: -401.186988 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -89.323 flat angles P-C4'-P energy: -60.050 tors. eta vs tors. theta energy: -119.492 Dist. restrs. and SS energy: 3.610 (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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1353.080948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.080948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.915142 (E_RNA) where: Base-Base interactions energy: -963.053 where: short stacking energy: -410.356 Base-Backbone interact. energy: -0.724 local terms energy: -396.137594 where: bonds (distance) C4'-P energy: -64.522 bonds (distance) P-C4' energy: -73.798 flat angles C4'-P-C4' energy: -88.597 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -117.526 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1235.788437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.788437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.704559 (E_RNA) where: Base-Base interactions energy: -900.090 where: short stacking energy: -360.506 Base-Backbone interact. energy: 2.740 local terms energy: -346.354390 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -96.383 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: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1198.817005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.817005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.932071 (E_RNA) where: Base-Base interactions energy: -871.354 where: short stacking energy: -357.204 Base-Backbone interact. energy: 0.211 local terms energy: -333.789665 where: bonds (distance) C4'-P energy: -66.891 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -78.683 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1057.277369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.277369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.761228 (E_RNA) where: Base-Base interactions energy: -724.570 where: short stacking energy: -287.249 Base-Backbone interact. energy: 0.070 local terms energy: -346.261423 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -73.515 flat angles C4'-P-C4' energy: -83.652 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1597.776673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.776673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.046687 (E_RNA) where: Base-Base interactions energy: -1126.186 where: short stacking energy: -473.772 Base-Backbone interact. energy: 0.500 local terms energy: -473.359879 where: bonds (distance) C4'-P energy: -90.371 bonds (distance) P-C4' energy: -78.040 flat angles C4'-P-C4' energy: -99.414 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -137.542 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1584.305819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.305819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.489285 (E_RNA) where: Base-Base interactions energy: -1124.811 where: short stacking energy: -467.746 Base-Backbone interact. energy: 3.925 local terms energy: -464.603535 where: bonds (distance) C4'-P energy: -79.305 bonds (distance) P-C4' energy: -75.229 flat angles C4'-P-C4' energy: -96.822 flat angles P-C4'-P energy: -72.362 tors. eta vs tors. theta energy: -140.885 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1577.171400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.171400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.181428 (E_RNA) where: Base-Base interactions energy: -1107.865 where: short stacking energy: -465.183 Base-Backbone interact. energy: -2.587 local terms energy: -467.729843 where: bonds (distance) C4'-P energy: -80.886 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -92.622 flat angles P-C4'-P energy: -67.398 tors. eta vs tors. theta energy: -144.359 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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1510.941375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.941375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.595955 (E_RNA) where: Base-Base interactions energy: -1071.900 where: short stacking energy: -428.321 Base-Backbone interact. energy: -1.714 local terms energy: -438.982314 where: bonds (distance) C4'-P energy: -83.252 bonds (distance) P-C4' energy: -83.250 flat angles C4'-P-C4' energy: -87.671 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -118.638 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1447.730065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.730065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.861505 (E_RNA) where: Base-Base interactions energy: -1039.649 where: short stacking energy: -441.603 Base-Backbone interact. energy: 3.097 local terms energy: -413.310261 where: bonds (distance) C4'-P energy: -74.414 bonds (distance) P-C4' energy: -78.561 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -125.766 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1404.662255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.662255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.186235 (E_RNA) where: Base-Base interactions energy: -1018.395 where: short stacking energy: -428.752 Base-Backbone interact. energy: 0.461 local terms energy: -389.251613 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -86.885 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -114.692 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1346.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.967425 (E_RNA) where: Base-Base interactions energy: -959.157 where: short stacking energy: -397.823 Base-Backbone interact. energy: -1.633 local terms energy: -392.177417 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -81.422 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -123.732 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1242.878165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.878165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.363392 (E_RNA) where: Base-Base interactions energy: -875.626 where: short stacking energy: -349.898 Base-Backbone interact. energy: -0.998 local terms energy: -375.738898 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -82.729 flat angles C4'-P-C4' energy: -78.294 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -93.496 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1192.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.999500 (E_RNA) where: Base-Base interactions energy: -854.158 where: short stacking energy: -337.460 Base-Backbone interact. energy: -1.049 local terms energy: -342.793452 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -87.074 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -91.249 Dist. restrs. and SS energy: 5.143 (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: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1112.205299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.205299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.518229 (E_RNA) where: Base-Base interactions energy: -791.722 where: short stacking energy: -313.791 Base-Backbone interact. energy: 0.932 local terms energy: -335.728408 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -76.315 flat angles P-C4'-P energy: -58.362 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 14.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1607.425350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.425350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.163828 (E_RNA) where: Base-Base interactions energy: -1142.601 where: short stacking energy: -474.817 Base-Backbone interact. energy: 3.852 local terms energy: -469.414763 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -80.704 flat angles C4'-P-C4' energy: -95.100 flat angles P-C4'-P energy: -69.614 tors. eta vs tors. theta energy: -144.005 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1600.541382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.541382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.625295 (E_RNA) where: Base-Base interactions energy: -1126.660 where: short stacking energy: -465.526 Base-Backbone interact. energy: 3.006 local terms energy: -477.971141 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -84.521 flat angles C4'-P-C4' energy: -97.993 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -143.521 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1563.308786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.308786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.932234 (E_RNA) where: Base-Base interactions energy: -1113.969 where: short stacking energy: -468.289 Base-Backbone interact. energy: 1.467 local terms energy: -452.430439 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -80.289 flat angles C4'-P-C4' energy: -96.469 flat angles P-C4'-P energy: -57.342 tors. eta vs tors. theta energy: -144.901 Dist. restrs. and SS energy: 1.623 (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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1486.659121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.659121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.343591 (E_RNA) where: Base-Base interactions energy: -1056.329 where: short stacking energy: -430.922 Base-Backbone interact. energy: -3.756 local terms energy: -429.258615 where: bonds (distance) C4'-P energy: -77.216 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -94.770 flat angles P-C4'-P energy: -68.875 tors. eta vs tors. theta energy: -120.797 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1458.769142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.769142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.810906 (E_RNA) where: Base-Base interactions energy: -1054.571 where: short stacking energy: -424.592 Base-Backbone interact. energy: 0.460 local terms energy: -406.699913 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -128.601 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1459.905631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.905631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.368595 (E_RNA) where: Base-Base interactions energy: -1037.225 where: short stacking energy: -427.812 Base-Backbone interact. energy: 2.766 local terms energy: -427.909644 where: bonds (distance) C4'-P energy: -73.094 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -88.520 flat angles P-C4'-P energy: -66.094 tors. eta vs tors. theta energy: -132.066 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1335.382991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.382991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.750697 (E_RNA) where: Base-Base interactions energy: -971.085 where: short stacking energy: -398.414 Base-Backbone interact. energy: -0.204 local terms energy: -372.461208 where: bonds (distance) C4'-P energy: -84.883 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -105.091 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1230.358839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.358839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.532966 (E_RNA) where: Base-Base interactions energy: -897.361 where: short stacking energy: -373.757 Base-Backbone interact. energy: -2.894 local terms energy: -341.277969 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -98.769 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1193.272013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.272013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.351453 (E_RNA) where: Base-Base interactions energy: -867.777 where: short stacking energy: -332.689 Base-Backbone interact. energy: 1.735 local terms energy: -332.309023 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -94.161 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1061.421345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.421345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.806664 (E_RNA) where: Base-Base interactions energy: -769.735 where: short stacking energy: -311.623 Base-Backbone interact. energy: 2.671 local terms energy: -313.742443 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -80.846 Dist. restrs. and SS energy: 19.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1624.652250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.652250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.495984 (E_RNA) where: Base-Base interactions energy: -1144.007 where: short stacking energy: -486.479 Base-Backbone interact. energy: 5.169 local terms energy: -486.657785 where: bonds (distance) C4'-P energy: -80.256 bonds (distance) P-C4' energy: -83.988 flat angles C4'-P-C4' energy: -98.730 flat angles P-C4'-P energy: -75.197 tors. eta vs tors. theta energy: -148.486 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1607.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.419409 (E_RNA) where: Base-Base interactions energy: -1143.698 where: short stacking energy: -475.196 Base-Backbone interact. energy: 5.534 local terms energy: -470.255388 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -92.188 flat angles C4'-P-C4' energy: -103.989 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -139.540 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: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1574.931570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.931570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.597486 (E_RNA) where: Base-Base interactions energy: -1121.025 where: short stacking energy: -486.936 Base-Backbone interact. energy: -2.475 local terms energy: -453.097642 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -78.244 flat angles C4'-P-C4' energy: -96.691 flat angles P-C4'-P energy: -67.731 tors. eta vs tors. theta energy: -136.950 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1480.553921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.553921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.151911 (E_RNA) where: Base-Base interactions energy: -1061.278 where: short stacking energy: -432.019 Base-Backbone interact. energy: -1.896 local terms energy: -418.978186 where: bonds (distance) C4'-P energy: -80.830 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -93.148 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -119.440 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1439.400611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.400611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.321717 (E_RNA) where: Base-Base interactions energy: -1047.159 where: short stacking energy: -434.284 Base-Backbone interact. energy: 3.491 local terms energy: -401.653576 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -76.216 flat angles C4'-P-C4' energy: -96.582 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -121.925 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1445.061139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.061139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.687631 (E_RNA) where: Base-Base interactions energy: -1021.395 where: short stacking energy: -431.537 Base-Backbone interact. energy: 5.655 local terms energy: -430.948338 where: bonds (distance) C4'-P energy: -74.940 bonds (distance) P-C4' energy: -78.991 flat angles C4'-P-C4' energy: -91.746 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -128.092 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: 437 Temperature: 1.200000 Total energy: -1344.939105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.939105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.505322 (E_RNA) where: Base-Base interactions energy: -967.179 where: short stacking energy: -386.263 Base-Backbone interact. energy: 0.206 local terms energy: -386.532820 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -89.634 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -105.989 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1239.437575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.437575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.075683 (E_RNA) where: Base-Base interactions energy: -899.541 where: short stacking energy: -359.874 Base-Backbone interact. energy: -1.848 local terms energy: -346.686966 where: bonds (distance) C4'-P energy: -68.894 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -69.414 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -89.188 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1207.898284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.898284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.006106 (E_RNA) where: Base-Base interactions energy: -861.527 where: short stacking energy: -331.496 Base-Backbone interact. energy: -3.335 local terms energy: -353.144034 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -81.958 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -94.551 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1109.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.913528 (E_RNA) where: Base-Base interactions energy: -790.420 where: short stacking energy: -324.230 Base-Backbone interact. energy: -0.423 local terms energy: -350.071090 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -82.286 flat angles C4'-P-C4' energy: -83.134 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -86.673 Dist. restrs. and SS energy: 31.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1620.131277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.131277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.126349 (E_RNA) where: Base-Base interactions energy: -1140.133 where: short stacking energy: -467.260 Base-Backbone interact. energy: 4.229 local terms energy: -485.221357 where: bonds (distance) C4'-P energy: -95.704 bonds (distance) P-C4' energy: -81.648 flat angles C4'-P-C4' energy: -100.659 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -142.181 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1588.473155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.473155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.511513 (E_RNA) where: Base-Base interactions energy: -1119.691 where: short stacking energy: -458.570 Base-Backbone interact. energy: 10.050 local terms energy: -479.870608 where: bonds (distance) C4'-P energy: -75.026 bonds (distance) P-C4' energy: -87.315 flat angles C4'-P-C4' energy: -102.627 flat angles P-C4'-P energy: -72.304 tors. eta vs tors. theta energy: -142.598 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1581.087545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.087545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.241614 (E_RNA) where: Base-Base interactions energy: -1118.593 where: short stacking energy: -471.484 Base-Backbone interact. energy: -1.131 local terms energy: -462.517527 where: bonds (distance) C4'-P energy: -77.800 bonds (distance) P-C4' energy: -87.190 flat angles C4'-P-C4' energy: -90.957 flat angles P-C4'-P energy: -71.559 tors. eta vs tors. theta energy: -135.011 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1471.032609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.032609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.220561 (E_RNA) where: Base-Base interactions energy: -1053.174 where: short stacking energy: -423.519 Base-Backbone interact. energy: 0.404 local terms energy: -420.449824 where: bonds (distance) C4'-P energy: -73.852 bonds (distance) P-C4' energy: -69.338 flat angles C4'-P-C4' energy: -91.376 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -123.039 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1437.010591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.010591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.760159 (E_RNA) where: Base-Base interactions energy: -1024.020 where: short stacking energy: -416.266 Base-Backbone interact. energy: 3.004 local terms energy: -418.743853 where: bonds (distance) C4'-P energy: -78.657 bonds (distance) P-C4' energy: -78.297 flat angles C4'-P-C4' energy: -94.621 flat angles P-C4'-P energy: -53.925 tors. eta vs tors. theta energy: -113.244 Dist. restrs. and SS energy: 2.750 (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: 438 Temperature: 1.150000 Total energy: -1443.422927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.422927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.594863 (E_RNA) where: Base-Base interactions energy: -1031.838 where: short stacking energy: -423.540 Base-Backbone interact. energy: -2.527 local terms energy: -410.229358 where: bonds (distance) C4'-P energy: -67.467 bonds (distance) P-C4' energy: -72.086 flat angles C4'-P-C4' energy: -92.908 flat angles P-C4'-P energy: -58.036 tors. eta vs tors. theta energy: -119.733 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1349.320827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.320827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.987879 (E_RNA) where: Base-Base interactions energy: -954.083 where: short stacking energy: -412.465 Base-Backbone interact. energy: 2.631 local terms energy: -411.536755 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -78.423 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -119.366 Dist. restrs. and SS energy: 13.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1252.305514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.305514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.550030 (E_RNA) where: Base-Base interactions energy: -898.954 where: short stacking energy: -372.903 Base-Backbone interact. energy: 3.952 local terms energy: -366.547971 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -74.816 flat angles C4'-P-C4' energy: -74.881 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -104.448 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1188.902381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.902381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.281205 (E_RNA) where: Base-Base interactions energy: -834.456 where: short stacking energy: -346.059 Base-Backbone interact. energy: 3.630 local terms energy: -371.455661 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -79.774 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -96.155 Dist. restrs. and SS energy: 13.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1099.270411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.270411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.562027 (E_RNA) where: Base-Base interactions energy: -777.072 where: short stacking energy: -308.399 Base-Backbone interact. energy: 0.740 local terms energy: -344.230645 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -56.371 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 21.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1617.440919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.440919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.010972 (E_RNA) where: Base-Base interactions energy: -1153.443 where: short stacking energy: -470.521 Base-Backbone interact. energy: 7.345 local terms energy: -472.913019 where: bonds (distance) C4'-P energy: -81.557 bonds (distance) P-C4' energy: -85.942 flat angles C4'-P-C4' energy: -105.482 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -141.466 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1593.992499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.992499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.412210 (E_RNA) where: Base-Base interactions energy: -1126.794 where: short stacking energy: -480.554 Base-Backbone interact. energy: 0.392 local terms energy: -469.010797 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -85.552 flat angles C4'-P-C4' energy: -100.168 flat angles P-C4'-P energy: -64.771 tors. eta vs tors. theta energy: -142.862 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1562.288952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.288952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.071879 (E_RNA) where: Base-Base interactions energy: -1105.357 where: short stacking energy: -483.406 Base-Backbone interact. energy: 4.915 local terms energy: -463.629469 where: bonds (distance) C4'-P energy: -76.460 bonds (distance) P-C4' energy: -80.332 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -66.295 tors. eta vs tors. theta energy: -148.570 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1471.839084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.839084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.991618 (E_RNA) where: Base-Base interactions energy: -1056.981 where: short stacking energy: -428.582 Base-Backbone interact. energy: 3.914 local terms energy: -419.924138 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -75.694 flat angles C4'-P-C4' energy: -90.968 flat angles P-C4'-P energy: -60.068 tors. eta vs tors. theta energy: -124.034 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1413.005680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.005680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.359466 (E_RNA) where: Base-Base interactions energy: -1011.067 where: short stacking energy: -395.052 Base-Backbone interact. energy: 1.134 local terms energy: -407.426400 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -84.418 flat angles C4'-P-C4' energy: -95.332 flat angles P-C4'-P energy: -58.674 tors. eta vs tors. theta energy: -104.203 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1423.874062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.874062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.268797 (E_RNA) where: Base-Base interactions energy: -983.129 where: short stacking energy: -411.732 Base-Backbone interact. energy: -1.760 local terms energy: -441.380115 where: bonds (distance) C4'-P energy: -84.340 bonds (distance) P-C4' energy: -85.422 flat angles C4'-P-C4' energy: -88.471 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -125.537 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1306.485221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.485221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.089402 (E_RNA) where: Base-Base interactions energy: -925.631 where: short stacking energy: -373.251 Base-Backbone interact. energy: -1.116 local terms energy: -388.342320 where: bonds (distance) C4'-P energy: -78.398 bonds (distance) P-C4' energy: -72.060 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -64.638 tors. eta vs tors. theta energy: -105.685 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1268.002281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.002281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.795331 (E_RNA) where: Base-Base interactions energy: -896.343 where: short stacking energy: -365.424 Base-Backbone interact. energy: 0.509 local terms energy: -375.961287 where: bonds (distance) C4'-P energy: -77.403 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -105.223 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1157.658146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.658146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.287885 (E_RNA) where: Base-Base interactions energy: -826.424 where: short stacking energy: -333.143 Base-Backbone interact. energy: -1.098 local terms energy: -339.766263 where: bonds (distance) C4'-P energy: -70.700 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -100.293 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1119.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.892818 (E_RNA) where: Base-Base interactions energy: -817.101 where: short stacking energy: -339.752 Base-Backbone interact. energy: 6.505 local terms energy: -327.296673 where: bonds (distance) C4'-P energy: -75.532 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -83.256 Dist. restrs. and SS energy: 18.224 (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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1599.154642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.154642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.280211 (E_RNA) where: Base-Base interactions energy: -1118.897 where: short stacking energy: -455.944 Base-Backbone interact. energy: -2.567 local terms energy: -478.815793 where: bonds (distance) C4'-P energy: -86.421 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -96.391 flat angles P-C4'-P energy: -67.480 tors. eta vs tors. theta energy: -137.278 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1581.367706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.367706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.410145 (E_RNA) where: Base-Base interactions energy: -1101.644 where: short stacking energy: -444.967 Base-Backbone interact. energy: -0.596 local terms energy: -480.169947 where: bonds (distance) C4'-P energy: -84.453 bonds (distance) P-C4' energy: -84.924 flat angles C4'-P-C4' energy: -99.317 flat angles P-C4'-P energy: -68.113 tors. eta vs tors. theta energy: -143.363 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1556.123272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.123272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.108959 (E_RNA) where: Base-Base interactions energy: -1104.005 where: short stacking energy: -463.419 Base-Backbone interact. energy: 7.013 local terms energy: -460.117703 where: bonds (distance) C4'-P energy: -75.425 bonds (distance) P-C4' energy: -89.280 flat angles C4'-P-C4' energy: -90.088 flat angles P-C4'-P energy: -64.429 tors. eta vs tors. theta energy: -140.896 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1470.188116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.188116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.697024 (E_RNA) where: Base-Base interactions energy: -1050.688 where: short stacking energy: -430.671 Base-Backbone interact. energy: 5.049 local terms energy: -428.057739 where: bonds (distance) C4'-P energy: -84.049 bonds (distance) P-C4' energy: -86.801 flat angles C4'-P-C4' energy: -86.888 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -110.514 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1471.662696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.662696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.456171 (E_RNA) where: Base-Base interactions energy: -1042.873 where: short stacking energy: -445.158 Base-Backbone interact. energy: -1.603 local terms energy: -429.980452 where: bonds (distance) C4'-P energy: -72.450 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -91.834 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -137.582 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1396.447046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.447046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.578174 (E_RNA) where: Base-Base interactions energy: -1007.188 where: short stacking energy: -393.929 Base-Backbone interact. energy: -0.799 local terms energy: -391.591261 where: bonds (distance) C4'-P energy: -69.457 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -90.282 flat angles P-C4'-P energy: -59.582 tors. eta vs tors. theta energy: -101.825 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1313.716184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.716184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.963035 (E_RNA) where: Base-Base interactions energy: -934.809 where: short stacking energy: -397.663 Base-Backbone interact. energy: -0.886 local terms energy: -388.267125 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -60.829 tors. eta vs tors. theta energy: -116.585 Dist. restrs. and SS energy: 10.247 (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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1281.914796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.914796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.633671 (E_RNA) where: Base-Base interactions energy: -915.602 where: short stacking energy: -367.963 Base-Backbone interact. energy: 3.935 local terms energy: -374.966679 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -76.539 flat angles C4'-P-C4' energy: -80.383 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -108.506 Dist. restrs. and SS energy: 4.719 (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: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1162.694081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.694081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.401535 (E_RNA) where: Base-Base interactions energy: -838.410 where: short stacking energy: -331.934 Base-Backbone interact. energy: 3.803 local terms energy: -348.795191 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -85.626 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -91.203 Dist. restrs. and SS energy: 20.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1139.075220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.075220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.690430 (E_RNA) where: Base-Base interactions energy: -832.776 where: short stacking energy: -324.724 Base-Backbone interact. energy: 3.454 local terms energy: -322.368629 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -88.319 Dist. restrs. and SS energy: 12.615 (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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1617.995701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.995701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.958410 (E_RNA) where: Base-Base interactions energy: -1149.535 where: short stacking energy: -470.018 Base-Backbone interact. energy: -1.224 local terms energy: -468.199681 where: bonds (distance) C4'-P energy: -87.481 bonds (distance) P-C4' energy: -81.784 flat angles C4'-P-C4' energy: -99.874 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -136.093 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1585.510338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.510338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.655188 (E_RNA) where: Base-Base interactions energy: -1115.330 where: short stacking energy: -460.396 Base-Backbone interact. energy: -1.050 local terms energy: -470.275457 where: bonds (distance) C4'-P energy: -86.490 bonds (distance) P-C4' energy: -87.091 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -59.442 tors. eta vs tors. theta energy: -137.953 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1569.700809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.700809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.459175 (E_RNA) where: Base-Base interactions energy: -1116.804 where: short stacking energy: -460.258 Base-Backbone interact. energy: 4.379 local terms energy: -458.033798 where: bonds (distance) C4'-P energy: -72.332 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -93.636 flat angles P-C4'-P energy: -79.536 tors. eta vs tors. theta energy: -137.444 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1477.246802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.246802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.794209 (E_RNA) where: Base-Base interactions energy: -1047.953 where: short stacking energy: -429.148 Base-Backbone interact. energy: 2.177 local terms energy: -436.018366 where: bonds (distance) C4'-P energy: -72.685 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -95.737 flat angles P-C4'-P energy: -67.508 tors. eta vs tors. theta energy: -123.211 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1485.979661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.979661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.093303 (E_RNA) where: Base-Base interactions energy: -1051.212 where: short stacking energy: -425.001 Base-Backbone interact. energy: -2.526 local terms energy: -433.356010 where: bonds (distance) C4'-P energy: -79.363 bonds (distance) P-C4' energy: -84.007 flat angles C4'-P-C4' energy: -83.929 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -127.530 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1381.198300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.198300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.391791 (E_RNA) where: Base-Base interactions energy: -998.214 where: short stacking energy: -400.436 Base-Backbone interact. energy: -2.790 local terms energy: -384.387716 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -91.233 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -113.006 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1355.632555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.632555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.147380 (E_RNA) where: Base-Base interactions energy: -954.865 where: short stacking energy: -386.934 Base-Backbone interact. energy: -1.161 local terms energy: -406.121230 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -79.331 flat angles C4'-P-C4' energy: -89.587 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -114.050 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1275.380422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.380422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.539558 (E_RNA) where: Base-Base interactions energy: -920.090 where: short stacking energy: -360.581 Base-Backbone interact. energy: 4.181 local terms energy: -365.630894 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -112.771 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1170.072544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.072544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.002338 (E_RNA) where: Base-Base interactions energy: -850.365 where: short stacking energy: -342.064 Base-Backbone interact. energy: 0.222 local terms energy: -336.859391 where: bonds (distance) C4'-P energy: -72.281 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -96.257 Dist. restrs. and SS energy: 16.930 (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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1110.420718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.420718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.262864 (E_RNA) where: Base-Base interactions energy: -805.093 where: short stacking energy: -337.604 Base-Backbone interact. energy: -0.208 local terms energy: -330.961904 where: bonds (distance) C4'-P energy: -64.311 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -90.363 Dist. restrs. and SS energy: 25.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1632.446909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.446909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.505038 (E_RNA) where: Base-Base interactions energy: -1145.109 where: short stacking energy: -495.296 Base-Backbone interact. energy: -1.997 local terms energy: -486.399518 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -94.231 flat angles C4'-P-C4' energy: -102.148 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -146.959 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1594.671264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.671264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.297166 (E_RNA) where: Base-Base interactions energy: -1115.730 where: short stacking energy: -488.066 Base-Backbone interact. energy: -1.357 local terms energy: -478.210027 where: bonds (distance) C4'-P energy: -86.438 bonds (distance) P-C4' energy: -84.109 flat angles C4'-P-C4' energy: -92.015 flat angles P-C4'-P energy: -68.851 tors. eta vs tors. theta energy: -146.797 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1560.440228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.440228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.587189 (E_RNA) where: Base-Base interactions energy: -1111.851 where: short stacking energy: -477.737 Base-Backbone interact. energy: 4.302 local terms energy: -454.038539 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -83.936 flat angles C4'-P-C4' energy: -97.903 flat angles P-C4'-P energy: -64.497 tors. eta vs tors. theta energy: -142.346 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1490.422632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.422632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.452474 (E_RNA) where: Base-Base interactions energy: -1050.182 where: short stacking energy: -432.640 Base-Backbone interact. energy: 5.075 local terms energy: -449.345351 where: bonds (distance) C4'-P energy: -73.120 bonds (distance) P-C4' energy: -89.209 flat angles C4'-P-C4' energy: -99.448 flat angles P-C4'-P energy: -68.947 tors. eta vs tors. theta energy: -118.621 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1468.587114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.587114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.247075 (E_RNA) where: Base-Base interactions energy: -1059.179 where: short stacking energy: -441.509 Base-Backbone interact. energy: -0.176 local terms energy: -410.891440 where: bonds (distance) C4'-P energy: -68.481 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -89.466 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -121.725 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1408.205060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.205060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.799134 (E_RNA) where: Base-Base interactions energy: -991.079 where: short stacking energy: -391.734 Base-Backbone interact. energy: -1.295 local terms energy: -419.424890 where: bonds (distance) C4'-P energy: -78.597 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -84.761 flat angles P-C4'-P energy: -72.911 tors. eta vs tors. theta energy: -112.546 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1295.631048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.631048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.236265 (E_RNA) where: Base-Base interactions energy: -937.329 where: short stacking energy: -365.165 Base-Backbone interact. energy: 1.974 local terms energy: -366.881353 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -83.268 flat angles P-C4'-P energy: -59.026 tors. eta vs tors. theta energy: -89.177 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1276.356219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.356219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.836254 (E_RNA) where: Base-Base interactions energy: -914.787 where: short stacking energy: -378.550 Base-Backbone interact. energy: 3.164 local terms energy: -372.213185 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -78.933 flat angles P-C4'-P energy: -55.669 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 7.480 (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: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1149.649971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.649971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.554411 (E_RNA) where: Base-Base interactions energy: -823.108 where: short stacking energy: -342.614 Base-Backbone interact. energy: 2.497 local terms energy: -341.942868 where: bonds (distance) C4'-P energy: -72.436 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 12.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1112.874772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.874772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.221726 (E_RNA) where: Base-Base interactions energy: -778.967 where: short stacking energy: -307.119 Base-Backbone interact. energy: -1.590 local terms energy: -353.663914 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -75.394 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -86.414 Dist. restrs. and SS energy: 21.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1616.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.424647 (E_RNA) where: Base-Base interactions energy: -1141.892 where: short stacking energy: -478.151 Base-Backbone interact. energy: -2.566 local terms energy: -472.966727 where: bonds (distance) C4'-P energy: -79.435 bonds (distance) P-C4' energy: -81.320 flat angles C4'-P-C4' energy: -101.526 flat angles P-C4'-P energy: -75.473 tors. eta vs tors. theta energy: -135.213 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1602.166524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.166524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.255304 (E_RNA) where: Base-Base interactions energy: -1122.106 where: short stacking energy: -476.927 Base-Backbone interact. energy: -2.357 local terms energy: -478.792337 where: bonds (distance) C4'-P energy: -75.198 bonds (distance) P-C4' energy: -83.922 flat angles C4'-P-C4' energy: -99.726 flat angles P-C4'-P energy: -75.970 tors. eta vs tors. theta energy: -143.975 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1580.997005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.997005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.980941 (E_RNA) where: Base-Base interactions energy: -1125.328 where: short stacking energy: -476.369 Base-Backbone interact. energy: 6.274 local terms energy: -462.926969 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -84.118 flat angles C4'-P-C4' energy: -98.474 flat angles P-C4'-P energy: -75.972 tors. eta vs tors. theta energy: -136.807 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1494.967831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.967831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.843915 (E_RNA) where: Base-Base interactions energy: -1072.501 where: short stacking energy: -427.537 Base-Backbone interact. energy: -2.646 local terms energy: -423.696238 where: bonds (distance) C4'-P energy: -73.639 bonds (distance) P-C4' energy: -86.415 flat angles C4'-P-C4' energy: -86.793 flat angles P-C4'-P energy: -61.112 tors. eta vs tors. theta energy: -115.737 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1473.372079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.372079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.173002 (E_RNA) where: Base-Base interactions energy: -1046.039 where: short stacking energy: -439.340 Base-Backbone interact. energy: 2.770 local terms energy: -432.904373 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -73.423 flat angles C4'-P-C4' energy: -92.286 flat angles P-C4'-P energy: -69.828 tors. eta vs tors. theta energy: -134.717 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1407.741787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.741787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.274954 (E_RNA) where: Base-Base interactions energy: -1011.741 where: short stacking energy: -413.696 Base-Backbone interact. energy: -0.956 local terms energy: -401.577684 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -90.045 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -113.025 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1283.848272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.848272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.788114 (E_RNA) where: Base-Base interactions energy: -921.227 where: short stacking energy: -376.080 Base-Backbone interact. energy: 0.686 local terms energy: -375.247061 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -87.410 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -105.166 Dist. restrs. and SS energy: 11.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1297.988734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.988734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.081155 (E_RNA) where: Base-Base interactions energy: -910.615 where: short stacking energy: -366.476 Base-Backbone interact. energy: -0.770 local terms energy: -395.695545 where: bonds (distance) C4'-P energy: -72.572 bonds (distance) P-C4' energy: -79.939 flat angles C4'-P-C4' energy: -89.046 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -103.664 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1196.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.438605 (E_RNA) where: Base-Base interactions energy: -831.422 where: short stacking energy: -341.985 Base-Backbone interact. energy: -0.597 local terms energy: -370.419347 where: bonds (distance) C4'-P energy: -71.367 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -91.233 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1127.208577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.208577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.066713 (E_RNA) where: Base-Base interactions energy: -829.121 where: short stacking energy: -320.540 Base-Backbone interact. energy: 6.127 local terms energy: -326.072177 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -78.590 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: 21.858 (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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1614.047571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.047571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.624271 (E_RNA) where: Base-Base interactions energy: -1130.637 where: short stacking energy: -479.175 Base-Backbone interact. energy: -0.939 local terms energy: -483.048282 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -81.243 flat angles C4'-P-C4' energy: -99.853 flat angles P-C4'-P energy: -75.147 tors. eta vs tors. theta energy: -145.046 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1617.998509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.998509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.207284 (E_RNA) where: Base-Base interactions energy: -1127.642 where: short stacking energy: -475.502 Base-Backbone interact. energy: 4.863 local terms energy: -496.428884 where: bonds (distance) C4'-P energy: -82.319 bonds (distance) P-C4' energy: -85.278 flat angles C4'-P-C4' energy: -106.116 flat angles P-C4'-P energy: -73.779 tors. eta vs tors. theta energy: -148.936 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1565.910020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.910020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.895425 (E_RNA) where: Base-Base interactions energy: -1120.658 where: short stacking energy: -463.024 Base-Backbone interact. energy: 7.363 local terms energy: -454.600323 where: bonds (distance) C4'-P energy: -78.332 bonds (distance) P-C4' energy: -80.244 flat angles C4'-P-C4' energy: -91.617 flat angles P-C4'-P energy: -65.652 tors. eta vs tors. theta energy: -138.756 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1465.276065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.276065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.279062 (E_RNA) where: Base-Base interactions energy: -1050.449 where: short stacking energy: -410.431 Base-Backbone interact. energy: 4.510 local terms energy: -422.340589 where: bonds (distance) C4'-P energy: -77.847 bonds (distance) P-C4' energy: -78.516 flat angles C4'-P-C4' energy: -88.670 flat angles P-C4'-P energy: -63.151 tors. eta vs tors. theta energy: -114.156 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1416.158729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.158729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.739223 (E_RNA) where: Base-Base interactions energy: -1024.638 where: short stacking energy: -403.187 Base-Backbone interact. energy: -2.114 local terms energy: -391.987585 where: bonds (distance) C4'-P energy: -67.244 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -84.518 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -106.306 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1444.544556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.544556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.413304 (E_RNA) where: Base-Base interactions energy: -1035.421 where: short stacking energy: -417.299 Base-Backbone interact. energy: 0.927 local terms energy: -411.919038 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -64.761 tors. eta vs tors. theta energy: -124.535 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1299.039637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.039637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.965635 (E_RNA) where: Base-Base interactions energy: -910.211 where: short stacking energy: -373.450 Base-Backbone interact. energy: 0.138 local terms energy: -394.893076 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -76.695 flat angles C4'-P-C4' energy: -85.693 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -106.849 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1259.377639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.377639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.518863 (E_RNA) where: Base-Base interactions energy: -900.016 where: short stacking energy: -382.218 Base-Backbone interact. energy: -2.967 local terms energy: -364.535791 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -89.154 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -109.914 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1156.595995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.595995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.073262 (E_RNA) where: Base-Base interactions energy: -820.259 where: short stacking energy: -330.041 Base-Backbone interact. energy: 5.699 local terms energy: -357.512873 where: bonds (distance) C4'-P energy: -69.280 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -86.457 Dist. restrs. and SS energy: 15.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1114.013418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.013418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.206684 (E_RNA) where: Base-Base interactions energy: -806.105 where: short stacking energy: -321.167 Base-Backbone interact. energy: 1.114 local terms energy: -321.215553 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: 12.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1626.787701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.787701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.688402 (E_RNA) where: Base-Base interactions energy: -1152.591 where: short stacking energy: -479.982 Base-Backbone interact. energy: -1.710 local terms energy: -473.387730 where: bonds (distance) C4'-P energy: -89.377 bonds (distance) P-C4' energy: -76.157 flat angles C4'-P-C4' energy: -93.737 flat angles P-C4'-P energy: -71.525 tors. eta vs tors. theta energy: -142.591 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1595.772743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.772743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.158906 (E_RNA) where: Base-Base interactions energy: -1126.124 where: short stacking energy: -486.980 Base-Backbone interact. energy: 5.950 local terms energy: -476.984478 where: bonds (distance) C4'-P energy: -71.188 bonds (distance) P-C4' energy: -87.102 flat angles C4'-P-C4' energy: -102.705 flat angles P-C4'-P energy: -66.093 tors. eta vs tors. theta energy: -149.896 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1550.676786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.676786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.593249 (E_RNA) where: Base-Base interactions energy: -1101.536 where: short stacking energy: -450.153 Base-Backbone interact. energy: -0.921 local terms energy: -450.135880 where: bonds (distance) C4'-P energy: -82.978 bonds (distance) P-C4' energy: -75.186 flat angles C4'-P-C4' energy: -90.401 flat angles P-C4'-P energy: -64.316 tors. eta vs tors. theta energy: -137.256 Dist. restrs. and SS energy: 1.916 (S_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: 445 Temperature: 1.050000 Total energy: -1471.455717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.899324 (E_RNA) where: Base-Base interactions energy: -1048.467 where: short stacking energy: -431.192 Base-Backbone interact. energy: -3.506 local terms energy: -423.926590 where: bonds (distance) C4'-P energy: -80.534 bonds (distance) P-C4' energy: -79.074 flat angles C4'-P-C4' energy: -75.558 flat angles P-C4'-P energy: -64.030 tors. eta vs tors. theta energy: -124.730 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1408.668060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.668060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.063814 (E_RNA) where: Base-Base interactions energy: -1015.189 where: short stacking energy: -413.584 Base-Backbone interact. energy: -2.482 local terms energy: -394.392723 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -87.304 flat angles P-C4'-P energy: -61.699 tors. eta vs tors. theta energy: -107.274 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1424.464534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.857291 (E_RNA) where: Base-Base interactions energy: -1023.742 where: short stacking energy: -412.900 Base-Backbone interact. energy: -0.079 local terms energy: -403.036877 where: bonds (distance) C4'-P energy: -78.659 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -85.273 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -124.276 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1325.401241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.774424 (E_RNA) where: Base-Base interactions energy: -945.693 where: short stacking energy: -380.969 Base-Backbone interact. energy: -0.089 local terms energy: -383.992076 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -96.230 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1310.058205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.058205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.882952 (E_RNA) where: Base-Base interactions energy: -901.479 where: short stacking energy: -388.878 Base-Backbone interact. energy: -2.636 local terms energy: -414.767432 where: bonds (distance) C4'-P energy: -82.119 bonds (distance) P-C4' energy: -78.041 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -116.090 Dist. restrs. and SS energy: 8.825 (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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1147.998577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.998577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.103360 (E_RNA) where: Base-Base interactions energy: -819.845 where: short stacking energy: -351.838 Base-Backbone interact. energy: 0.426 local terms energy: -342.684992 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -80.222 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -93.543 Dist. restrs. and SS energy: 14.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1096.789602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.789602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.096317 (E_RNA) where: Base-Base interactions energy: -788.817 where: short stacking energy: -299.710 Base-Backbone interact. energy: 1.346 local terms energy: -332.625168 where: bonds (distance) C4'-P energy: -64.508 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -55.162 tors. eta vs tors. theta energy: -75.241 Dist. restrs. and SS energy: 23.307 (S_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: 446 Temperature: 0.900000 Total energy: -1614.423428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.423428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.715512 (E_RNA) where: Base-Base interactions energy: -1152.589 where: short stacking energy: -497.854 Base-Backbone interact. energy: -0.902 local terms energy: -462.224388 where: bonds (distance) C4'-P energy: -80.683 bonds (distance) P-C4' energy: -75.017 flat angles C4'-P-C4' energy: -93.997 flat angles P-C4'-P energy: -73.417 tors. eta vs tors. theta energy: -139.110 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: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1584.270931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.270931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.118130 (E_RNA) where: Base-Base interactions energy: -1128.540 where: short stacking energy: -485.057 Base-Backbone interact. energy: 8.048 local terms energy: -464.626184 where: bonds (distance) C4'-P energy: -76.122 bonds (distance) P-C4' energy: -79.270 flat angles C4'-P-C4' energy: -100.798 flat angles P-C4'-P energy: -68.139 tors. eta vs tors. theta energy: -140.297 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1560.568416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.568416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.066912 (E_RNA) where: Base-Base interactions energy: -1091.514 where: short stacking energy: -443.985 Base-Backbone interact. energy: 2.037 local terms energy: -472.589755 where: bonds (distance) C4'-P energy: -83.424 bonds (distance) P-C4' energy: -91.477 flat angles C4'-P-C4' energy: -94.381 flat angles P-C4'-P energy: -71.997 tors. eta vs tors. theta energy: -131.312 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1469.210035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.210035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.971193 (E_RNA) where: Base-Base interactions energy: -1065.165 where: short stacking energy: -441.210 Base-Backbone interact. energy: 3.500 local terms energy: -411.306874 where: bonds (distance) C4'-P energy: -73.556 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -86.579 flat angles P-C4'-P energy: -50.779 tors. eta vs tors. theta energy: -123.157 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1426.125793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.218480 (E_RNA) where: Base-Base interactions energy: -1011.792 where: short stacking energy: -419.992 Base-Backbone interact. energy: -3.439 local terms energy: -413.987873 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -86.558 flat angles C4'-P-C4' energy: -88.578 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -126.169 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1401.999649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.999649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.730473 (E_RNA) where: Base-Base interactions energy: -995.289 where: short stacking energy: -389.474 Base-Backbone interact. energy: -2.951 local terms energy: -405.490571 where: bonds (distance) C4'-P energy: -76.497 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -91.679 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -120.168 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1331.034573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.034573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.770819 (E_RNA) where: Base-Base interactions energy: -937.711 where: short stacking energy: -380.739 Base-Backbone interact. energy: -0.098 local terms energy: -400.960912 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -86.295 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -120.396 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1317.307934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.307934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.531403 (E_RNA) where: Base-Base interactions energy: -932.977 where: short stacking energy: -382.681 Base-Backbone interact. energy: 2.284 local terms energy: -395.837892 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -97.227 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -107.345 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1140.468242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.468242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.826118 (E_RNA) where: Base-Base interactions energy: -825.076 where: short stacking energy: -326.393 Base-Backbone interact. energy: 0.369 local terms energy: -325.119440 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -93.650 Dist. restrs. and SS energy: 9.358 (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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1063.181317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.181317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.096535 (E_RNA) where: Base-Base interactions energy: -764.525 where: short stacking energy: -345.457 Base-Backbone interact. energy: -2.640 local terms energy: -320.932125 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -92.723 Dist. restrs. and SS energy: 24.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1629.239545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.239545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.066263 (E_RNA) where: Base-Base interactions energy: -1154.694 where: short stacking energy: -468.182 Base-Backbone interact. energy: -1.293 local terms energy: -474.079609 where: bonds (distance) C4'-P energy: -80.950 bonds (distance) P-C4' energy: -85.616 flat angles C4'-P-C4' energy: -100.051 flat angles P-C4'-P energy: -68.980 tors. eta vs tors. theta energy: -138.482 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1586.566306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.566306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.032485 (E_RNA) where: Base-Base interactions energy: -1106.161 where: short stacking energy: -457.639 Base-Backbone interact. energy: -2.626 local terms energy: -479.245991 where: bonds (distance) C4'-P energy: -88.859 bonds (distance) P-C4' energy: -90.271 flat angles C4'-P-C4' energy: -97.939 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -139.361 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1568.025027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.025027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.837645 (E_RNA) where: Base-Base interactions energy: -1113.404 where: short stacking energy: -455.888 Base-Backbone interact. energy: 3.548 local terms energy: -458.982022 where: bonds (distance) C4'-P energy: -85.233 bonds (distance) P-C4' energy: -75.078 flat angles C4'-P-C4' energy: -99.288 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -140.712 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1455.255643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.255643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.330441 (E_RNA) where: Base-Base interactions energy: -1052.277 where: short stacking energy: -437.440 Base-Backbone interact. energy: 4.495 local terms energy: -409.548968 where: bonds (distance) C4'-P energy: -80.826 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -89.394 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -114.595 Dist. restrs. and SS energy: 2.075 (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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1448.232892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.232892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.980814 (E_RNA) where: Base-Base interactions energy: -1043.917 where: short stacking energy: -432.964 Base-Backbone interact. energy: 1.656 local terms energy: -410.720179 where: bonds (distance) C4'-P energy: -76.497 bonds (distance) P-C4' energy: -73.738 flat angles C4'-P-C4' energy: -93.866 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -120.334 Dist. restrs. and SS energy: 4.748 (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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1416.230135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.230135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.038709 (E_RNA) where: Base-Base interactions energy: -1002.795 where: short stacking energy: -409.057 Base-Backbone interact. energy: -1.925 local terms energy: -414.318656 where: bonds (distance) C4'-P energy: -71.529 bonds (distance) P-C4' energy: -77.199 flat angles C4'-P-C4' energy: -79.522 flat angles P-C4'-P energy: -65.042 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1335.907417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.907417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.424430 (E_RNA) where: Base-Base interactions energy: -931.217 where: short stacking energy: -381.960 Base-Backbone interact. energy: 3.598 local terms energy: -418.805803 where: bonds (distance) C4'-P energy: -70.379 bonds (distance) P-C4' energy: -74.962 flat angles C4'-P-C4' energy: -93.406 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -117.668 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1245.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.428165 (E_RNA) where: Base-Base interactions energy: -908.680 where: short stacking energy: -351.460 Base-Backbone interact. energy: 4.101 local terms energy: -350.848394 where: bonds (distance) C4'-P energy: -62.276 bonds (distance) P-C4' energy: -77.078 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -94.560 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1145.530659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.530659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.860075 (E_RNA) where: Base-Base interactions energy: -810.856 where: short stacking energy: -316.491 Base-Backbone interact. energy: -1.896 local terms energy: -352.107618 where: bonds (distance) C4'-P energy: -69.362 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -86.043 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -90.415 Dist. restrs. and SS energy: 19.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1087.578226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.578226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.130223 (E_RNA) where: Base-Base interactions energy: -783.637 where: short stacking energy: -326.640 Base-Backbone interact. energy: -0.500 local terms energy: -320.993226 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -70.325 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -79.076 Dist. restrs. and SS energy: 17.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1627.744108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.744108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.754895 (E_RNA) where: Base-Base interactions energy: -1137.072 where: short stacking energy: -468.688 Base-Backbone interact. energy: -3.188 local terms energy: -488.494982 where: bonds (distance) C4'-P energy: -88.383 bonds (distance) P-C4' energy: -78.217 flat angles C4'-P-C4' energy: -100.714 flat angles P-C4'-P energy: -75.541 tors. eta vs tors. theta energy: -145.640 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1590.407201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.407201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.096009 (E_RNA) where: Base-Base interactions energy: -1134.939 where: short stacking energy: -463.336 Base-Backbone interact. energy: 4.576 local terms energy: -460.732796 where: bonds (distance) C4'-P energy: -83.233 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -99.693 flat angles P-C4'-P energy: -65.960 tors. eta vs tors. theta energy: -139.134 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1579.429758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.429758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.519813 (E_RNA) where: Base-Base interactions energy: -1105.396 where: short stacking energy: -460.351 Base-Backbone interact. energy: 5.791 local terms energy: -480.915396 where: bonds (distance) C4'-P energy: -80.775 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -98.723 flat angles P-C4'-P energy: -66.848 tors. eta vs tors. theta energy: -148.554 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1471.695598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.695598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.490933 (E_RNA) where: Base-Base interactions energy: -1048.299 where: short stacking energy: -435.226 Base-Backbone interact. energy: 4.193 local terms energy: -429.384587 where: bonds (distance) C4'-P energy: -80.791 bonds (distance) P-C4' energy: -75.907 flat angles C4'-P-C4' energy: -83.534 flat angles P-C4'-P energy: -63.516 tors. eta vs tors. theta energy: -125.637 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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1457.005070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.005070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.705084 (E_RNA) where: Base-Base interactions energy: -1036.289 where: short stacking energy: -412.663 Base-Backbone interact. energy: -3.926 local terms energy: -422.490622 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -83.110 flat angles C4'-P-C4' energy: -88.519 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -122.180 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1398.236122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.236122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.427777 (E_RNA) where: Base-Base interactions energy: -999.566 where: short stacking energy: -399.850 Base-Backbone interact. energy: -1.645 local terms energy: -403.216954 where: bonds (distance) C4'-P energy: -71.757 bonds (distance) P-C4' energy: -75.766 flat angles C4'-P-C4' energy: -83.841 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -111.919 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1327.283117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.283117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.801657 (E_RNA) where: Base-Base interactions energy: -966.889 where: short stacking energy: -394.330 Base-Backbone interact. energy: -0.500 local terms energy: -365.412504 where: bonds (distance) C4'-P energy: -69.334 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -113.855 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1285.684885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.684885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.370993 (E_RNA) where: Base-Base interactions energy: -909.642 where: short stacking energy: -373.447 Base-Backbone interact. energy: -2.587 local terms energy: -381.141766 where: bonds (distance) C4'-P energy: -66.368 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -94.361 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -108.433 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1121.957171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.957171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.362321 (E_RNA) where: Base-Base interactions energy: -808.537 where: short stacking energy: -331.050 Base-Backbone interact. energy: -1.001 local terms energy: -321.824254 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -79.167 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -85.522 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1119.899980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.899980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.177906 (E_RNA) where: Base-Base interactions energy: -801.612 where: short stacking energy: -306.908 Base-Backbone interact. energy: -0.833 local terms energy: -335.733198 where: bonds (distance) C4'-P energy: -66.862 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -80.162 Dist. restrs. and SS energy: 18.278 (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: 449 Temperature: 0.900000 Total energy: -1626.878437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.878437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.760045 (E_RNA) where: Base-Base interactions energy: -1157.279 where: short stacking energy: -468.193 Base-Backbone interact. energy: -1.432 local terms energy: -469.049111 where: bonds (distance) C4'-P energy: -71.421 bonds (distance) P-C4' energy: -80.381 flat angles C4'-P-C4' energy: -104.106 flat angles P-C4'-P energy: -72.649 tors. eta vs tors. theta energy: -140.492 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1580.449711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.449711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.886898 (E_RNA) where: Base-Base interactions energy: -1104.488 where: short stacking energy: -452.509 Base-Backbone interact. energy: 5.109 local terms energy: -482.507592 where: bonds (distance) C4'-P energy: -86.414 bonds (distance) P-C4' energy: -81.539 flat angles C4'-P-C4' energy: -100.844 flat angles P-C4'-P energy: -68.910 tors. eta vs tors. theta energy: -144.801 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1577.020187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.020187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.901333 (E_RNA) where: Base-Base interactions energy: -1120.566 where: short stacking energy: -459.090 Base-Backbone interact. energy: -1.463 local terms energy: -456.872902 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -95.149 flat angles P-C4'-P energy: -76.140 tors. eta vs tors. theta energy: -138.728 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1477.531663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.531663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.474346 (E_RNA) where: Base-Base interactions energy: -1072.062 where: short stacking energy: -441.663 Base-Backbone interact. energy: 6.267 local terms energy: -412.680022 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -72.759 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -66.021 tors. eta vs tors. theta energy: -124.301 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: 449 Temperature: 1.100000 Total energy: -1447.265644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.265644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.413642 (E_RNA) where: Base-Base interactions energy: -1013.751 where: short stacking energy: -423.263 Base-Backbone interact. energy: -0.315 local terms energy: -439.347713 where: bonds (distance) C4'-P energy: -79.698 bonds (distance) P-C4' energy: -77.887 flat angles C4'-P-C4' energy: -89.331 flat angles P-C4'-P energy: -67.434 tors. eta vs tors. theta energy: -124.997 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1376.018777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.018777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.738147 (E_RNA) where: Base-Base interactions energy: -1001.367 where: short stacking energy: -421.296 Base-Backbone interact. energy: 3.403 local terms energy: -383.774009 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -80.941 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -113.020 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1372.256076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.256076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.565481 (E_RNA) where: Base-Base interactions energy: -998.497 where: short stacking energy: -413.537 Base-Backbone interact. energy: -2.005 local terms energy: -376.063216 where: bonds (distance) C4'-P energy: -66.102 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -102.801 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: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1298.328269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.328269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.706851 (E_RNA) where: Base-Base interactions energy: -938.578 where: short stacking energy: -376.271 Base-Backbone interact. energy: 3.032 local terms energy: -372.160857 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -109.048 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1186.220656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.220656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.808670 (E_RNA) where: Base-Base interactions energy: -858.258 where: short stacking energy: -323.059 Base-Backbone interact. energy: -0.276 local terms energy: -335.275002 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -96.057 Dist. restrs. and SS energy: 7.588 (S_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: 449 Temperature: 1.350000 Total energy: -1106.497457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.497457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.503064 (E_RNA) where: Base-Base interactions energy: -813.573 where: short stacking energy: -328.187 Base-Backbone interact. energy: 1.335 local terms energy: -315.265143 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -82.378 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -81.051 Dist. restrs. and SS energy: 21.006 (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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1626.251884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.251884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.024036 (E_RNA) where: Base-Base interactions energy: -1153.892 where: short stacking energy: -461.242 Base-Backbone interact. energy: -2.173 local terms energy: -470.958931 where: bonds (distance) C4'-P energy: -77.412 bonds (distance) P-C4' energy: -84.448 flat angles C4'-P-C4' energy: -97.574 flat angles P-C4'-P energy: -69.276 tors. eta vs tors. theta energy: -142.249 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1594.493793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.493793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.211830 (E_RNA) where: Base-Base interactions energy: -1126.211 where: short stacking energy: -477.780 Base-Backbone interact. energy: -1.958 local terms energy: -468.042921 where: bonds (distance) C4'-P energy: -85.411 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -96.352 flat angles P-C4'-P energy: -65.535 tors. eta vs tors. theta energy: -144.939 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1596.963870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.963870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.899184 (E_RNA) where: Base-Base interactions energy: -1137.958 where: short stacking energy: -476.551 Base-Backbone interact. energy: 0.687 local terms energy: -460.628014 where: bonds (distance) C4'-P energy: -92.635 bonds (distance) P-C4' energy: -76.196 flat angles C4'-P-C4' energy: -89.397 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -149.546 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1493.872804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.440468 (E_RNA) where: Base-Base interactions energy: -1065.337 where: short stacking energy: -428.921 Base-Backbone interact. energy: 2.665 local terms energy: -433.768246 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -69.221 tors. eta vs tors. theta energy: -126.857 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1445.261905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.261905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.439783 (E_RNA) where: Base-Base interactions energy: -1012.089 where: short stacking energy: -404.940 Base-Backbone interact. energy: 1.365 local terms energy: -438.715853 where: bonds (distance) C4'-P energy: -88.795 bonds (distance) P-C4' energy: -82.179 flat angles C4'-P-C4' energy: -93.003 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -119.641 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1378.045906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.045906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.669262 (E_RNA) where: Base-Base interactions energy: -1004.335 where: short stacking energy: -394.888 Base-Backbone interact. energy: -1.944 local terms energy: -375.390098 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -89.442 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -108.981 Dist. restrs. and SS energy: 3.623 (S_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: 450 Temperature: 1.200000 Total energy: -1367.677788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.677788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.343760 (E_RNA) where: Base-Base interactions energy: -1007.000 where: short stacking energy: -401.709 Base-Backbone interact. energy: -1.692 local terms energy: -360.651782 where: bonds (distance) C4'-P energy: -76.450 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -86.018 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -95.298 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1289.728109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.728109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.039374 (E_RNA) where: Base-Base interactions energy: -919.327 where: short stacking energy: -391.216 Base-Backbone interact. energy: -3.260 local terms energy: -377.452419 where: bonds (distance) C4'-P energy: -72.903 bonds (distance) P-C4' energy: -72.147 flat angles C4'-P-C4' energy: -78.365 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -109.006 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1182.043484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.043484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.981260 (E_RNA) where: Base-Base interactions energy: -855.957 where: short stacking energy: -339.820 Base-Backbone interact. energy: -0.995 local terms energy: -336.028488 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -91.856 Dist. restrs. and SS energy: 10.938 (S_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: 450 Temperature: 1.350000 Total energy: -1088.861570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.861570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.748927 (E_RNA) where: Base-Base interactions energy: -770.731 where: short stacking energy: -306.858 Base-Backbone interact. energy: -0.664 local terms energy: -329.353580 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -79.643 Dist. restrs. and SS energy: 11.887 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1623.794271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.794271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.578826 (E_RNA) where: Base-Base interactions energy: -1146.267 where: short stacking energy: -477.564 Base-Backbone interact. energy: -0.753 local terms energy: -477.558731 where: bonds (distance) C4'-P energy: -81.854 bonds (distance) P-C4' energy: -94.996 flat angles C4'-P-C4' energy: -100.314 flat angles P-C4'-P energy: -67.623 tors. eta vs tors. theta energy: -132.772 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1592.389352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.389352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.321320 (E_RNA) where: Base-Base interactions energy: -1134.450 where: short stacking energy: -477.088 Base-Backbone interact. energy: 5.709 local terms energy: -464.580587 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -86.820 flat angles C4'-P-C4' energy: -95.685 flat angles P-C4'-P energy: -61.370 tors. eta vs tors. theta energy: -147.846 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1561.723851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.723851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.907789 (E_RNA) where: Base-Base interactions energy: -1101.266 where: short stacking energy: -461.996 Base-Backbone interact. energy: -0.382 local terms energy: -461.260601 where: bonds (distance) C4'-P energy: -73.270 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -98.457 flat angles P-C4'-P energy: -63.448 tors. eta vs tors. theta energy: -150.989 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1501.728522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.728522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.090316 (E_RNA) where: Base-Base interactions energy: -1075.714 where: short stacking energy: -443.199 Base-Backbone interact. energy: 4.849 local terms energy: -435.225468 where: bonds (distance) C4'-P energy: -74.512 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -95.934 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -128.410 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1438.638229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.638229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.404079 (E_RNA) where: Base-Base interactions energy: -1024.331 where: short stacking energy: -409.042 Base-Backbone interact. energy: 2.671 local terms energy: -418.744686 where: bonds (distance) C4'-P energy: -77.451 bonds (distance) P-C4' energy: -74.350 flat angles C4'-P-C4' energy: -98.463 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -114.131 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1376.453574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.453574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.204451 (E_RNA) where: Base-Base interactions energy: -977.276 where: short stacking energy: -393.588 Base-Backbone interact. energy: 0.228 local terms energy: -404.155819 where: bonds (distance) C4'-P energy: -81.724 bonds (distance) P-C4' energy: -79.456 flat angles C4'-P-C4' energy: -96.325 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -106.941 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1327.778116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.778116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.649633 (E_RNA) where: Base-Base interactions energy: -958.064 where: short stacking energy: -393.008 Base-Backbone interact. energy: -0.330 local terms energy: -378.256053 where: bonds (distance) C4'-P energy: -67.728 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -85.258 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -98.688 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1286.295782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.295782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.902122 (E_RNA) where: Base-Base interactions energy: -924.927 where: short stacking energy: -379.786 Base-Backbone interact. energy: -3.399 local terms energy: -367.575683 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -88.084 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -108.543 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1147.866545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.866545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.798047 (E_RNA) where: Base-Base interactions energy: -832.060 where: short stacking energy: -318.980 Base-Backbone interact. energy: -2.172 local terms energy: -324.565306 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -66.894 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: 10.932 (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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1085.772497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.772497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.432395 (E_RNA) where: Base-Base interactions energy: -758.882 where: short stacking energy: -299.712 Base-Backbone interact. energy: -0.654 local terms energy: -341.896494 where: bonds (distance) C4'-P energy: -71.312 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: 15.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1632.913635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.913635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.340832 (E_RNA) where: Base-Base interactions energy: -1148.614 where: short stacking energy: -482.936 Base-Backbone interact. energy: -0.899 local terms energy: -484.827552 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -84.522 flat angles C4'-P-C4' energy: -96.684 flat angles P-C4'-P energy: -74.241 tors. eta vs tors. theta energy: -144.384 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1597.142411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.142411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.800487 (E_RNA) where: Base-Base interactions energy: -1128.567 where: short stacking energy: -466.591 Base-Backbone interact. energy: -0.715 local terms energy: -469.519244 where: bonds (distance) C4'-P energy: -83.450 bonds (distance) P-C4' energy: -82.381 flat angles C4'-P-C4' energy: -100.411 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -136.453 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1601.347184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.347184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.254026 (E_RNA) where: Base-Base interactions energy: -1118.798 where: short stacking energy: -475.266 Base-Backbone interact. energy: -2.212 local terms energy: -481.244688 where: bonds (distance) C4'-P energy: -82.927 bonds (distance) P-C4' energy: -87.725 flat angles C4'-P-C4' energy: -94.889 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -141.186 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1484.211070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.211070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.180193 (E_RNA) where: Base-Base interactions energy: -1050.049 where: short stacking energy: -434.529 Base-Backbone interact. energy: -1.082 local terms energy: -437.049083 where: bonds (distance) C4'-P energy: -71.482 bonds (distance) P-C4' energy: -80.959 flat angles C4'-P-C4' energy: -89.717 flat angles P-C4'-P energy: -69.777 tors. eta vs tors. theta energy: -125.115 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1438.835689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.835689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.488692 (E_RNA) where: Base-Base interactions energy: -1056.166 where: short stacking energy: -432.028 Base-Backbone interact. energy: 2.292 local terms energy: -385.614650 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -83.832 flat angles P-C4'-P energy: -62.495 tors. eta vs tors. theta energy: -114.401 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1371.105268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.105268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.296209 (E_RNA) where: Base-Base interactions energy: -976.044 where: short stacking energy: -400.494 Base-Backbone interact. energy: 3.804 local terms energy: -404.056026 where: bonds (distance) C4'-P energy: -78.782 bonds (distance) P-C4' energy: -70.943 flat angles C4'-P-C4' energy: -82.349 flat angles P-C4'-P energy: -59.140 tors. eta vs tors. theta energy: -112.843 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1347.754196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.754196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.952250 (E_RNA) where: Base-Base interactions energy: -964.522 where: short stacking energy: -380.405 Base-Backbone interact. energy: -0.996 local terms energy: -384.434220 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -90.696 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -101.508 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1256.509286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.509286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.516859 (E_RNA) where: Base-Base interactions energy: -915.276 where: short stacking energy: -354.800 Base-Backbone interact. energy: 1.947 local terms energy: -349.187892 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -82.393 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -97.010 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1134.195420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.195420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.048740 (E_RNA) where: Base-Base interactions energy: -798.428 where: short stacking energy: -329.239 Base-Backbone interact. energy: -1.870 local terms energy: -355.750382 where: bonds (distance) C4'-P energy: -75.531 bonds (distance) P-C4' energy: -79.147 flat angles C4'-P-C4' energy: -77.375 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: 21.853 (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: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1152.772182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.772182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.574810 (E_RNA) where: Base-Base interactions energy: -827.880 where: short stacking energy: -329.231 Base-Backbone interact. energy: 0.137 local terms energy: -338.832316 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -67.500 flat angles C4'-P-C4' energy: -80.298 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -87.492 Dist. restrs. and SS energy: 13.803 (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: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1595.521977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.521977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.436197 (E_RNA) where: Base-Base interactions energy: -1138.844 where: short stacking energy: -477.202 Base-Backbone interact. energy: -2.192 local terms energy: -455.400656 where: bonds (distance) C4'-P energy: -82.089 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -93.449 flat angles P-C4'-P energy: -58.075 tors. eta vs tors. theta energy: -146.437 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1576.234030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.234030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.667446 (E_RNA) where: Base-Base interactions energy: -1109.818 where: short stacking energy: -461.025 Base-Backbone interact. energy: -1.680 local terms energy: -466.169311 where: bonds (distance) C4'-P energy: -81.022 bonds (distance) P-C4' energy: -93.700 flat angles C4'-P-C4' energy: -95.882 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -138.135 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1553.919630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.919630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.100472 (E_RNA) where: Base-Base interactions energy: -1084.615 where: short stacking energy: -457.346 Base-Backbone interact. energy: 1.826 local terms energy: -472.311969 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -93.499 flat angles C4'-P-C4' energy: -96.730 flat angles P-C4'-P energy: -72.612 tors. eta vs tors. theta energy: -141.176 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1487.475567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.475567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.732049 (E_RNA) where: Base-Base interactions energy: -1056.683 where: short stacking energy: -442.228 Base-Backbone interact. energy: -2.030 local terms energy: -437.019229 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -94.418 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -131.185 Dist. restrs. and SS energy: 8.256 (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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1445.052961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.052961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.828145 (E_RNA) where: Base-Base interactions energy: -1031.683 where: short stacking energy: -419.433 Base-Backbone interact. energy: -0.782 local terms energy: -414.363308 where: bonds (distance) C4'-P energy: -71.940 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -86.259 flat angles P-C4'-P energy: -69.754 tors. eta vs tors. theta energy: -118.434 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: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1352.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.792586 (E_RNA) where: Base-Base interactions energy: -958.456 where: short stacking energy: -377.896 Base-Backbone interact. energy: -4.903 local terms energy: -396.433347 where: bonds (distance) C4'-P energy: -65.889 bonds (distance) P-C4' energy: -77.623 flat angles C4'-P-C4' energy: -81.481 flat angles P-C4'-P energy: -60.350 tors. eta vs tors. theta energy: -111.091 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1351.224755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.224755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.425447 (E_RNA) where: Base-Base interactions energy: -987.700 where: short stacking energy: -388.317 Base-Backbone interact. energy: 3.925 local terms energy: -371.650614 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -81.508 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -56.604 tors. eta vs tors. theta energy: -109.737 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1270.952304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.952304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.401129 (E_RNA) where: Base-Base interactions energy: -902.301 where: short stacking energy: -364.093 Base-Backbone interact. energy: -0.919 local terms energy: -374.181302 where: bonds (distance) C4'-P energy: -77.618 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -80.172 flat angles P-C4'-P energy: -54.286 tors. eta vs tors. theta energy: -93.886 Dist. restrs. and SS energy: 6.449 (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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1130.983882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.983882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.465260 (E_RNA) where: Base-Base interactions energy: -816.234 where: short stacking energy: -331.372 Base-Backbone interact. energy: -1.568 local terms energy: -328.663742 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: 15.481 (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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1166.197876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.197876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.068959 (E_RNA) where: Base-Base interactions energy: -854.945 where: short stacking energy: -351.262 Base-Backbone interact. energy: 0.595 local terms energy: -323.718110 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: 11.871 (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: 454 Temperature: 0.900000 Total energy: -1609.871487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.871487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.206529 (E_RNA) where: Base-Base interactions energy: -1139.540 where: short stacking energy: -471.645 Base-Backbone interact. energy: -1.532 local terms energy: -470.133888 where: bonds (distance) C4'-P energy: -73.801 bonds (distance) P-C4' energy: -84.784 flat angles C4'-P-C4' energy: -104.614 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -142.981 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1576.683837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.683837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.628675 (E_RNA) where: Base-Base interactions energy: -1117.134 where: short stacking energy: -471.716 Base-Backbone interact. energy: -1.021 local terms energy: -459.473746 where: bonds (distance) C4'-P energy: -82.232 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -105.085 flat angles P-C4'-P energy: -66.467 tors. eta vs tors. theta energy: -139.536 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1560.569501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.569501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.853501 (E_RNA) where: Base-Base interactions energy: -1105.440 where: short stacking energy: -461.886 Base-Backbone interact. energy: -0.587 local terms energy: -455.825943 where: bonds (distance) C4'-P energy: -83.232 bonds (distance) P-C4' energy: -75.946 flat angles C4'-P-C4' energy: -98.147 flat angles P-C4'-P energy: -62.163 tors. eta vs tors. theta energy: -136.339 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1491.600372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.600372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.256140 (E_RNA) where: Base-Base interactions energy: -1065.940 where: short stacking energy: -451.399 Base-Backbone interact. energy: 8.604 local terms energy: -437.920165 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -95.506 flat angles P-C4'-P energy: -65.901 tors. eta vs tors. theta energy: -134.194 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1465.727904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.727904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.095253 (E_RNA) where: Base-Base interactions energy: -1064.162 where: short stacking energy: -420.685 Base-Backbone interact. energy: 2.419 local terms energy: -405.353096 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -91.676 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -118.728 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1348.800254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.800254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.990467 (E_RNA) where: Base-Base interactions energy: -971.178 where: short stacking energy: -373.734 Base-Backbone interact. energy: -1.373 local terms energy: -385.439831 where: bonds (distance) C4'-P energy: -79.439 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -89.102 flat angles P-C4'-P energy: -56.358 tors. eta vs tors. theta energy: -95.682 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1375.066144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.066144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.128419 (E_RNA) where: Base-Base interactions energy: -972.089 where: short stacking energy: -416.999 Base-Backbone interact. energy: 0.539 local terms energy: -407.578083 where: bonds (distance) C4'-P energy: -65.772 bonds (distance) P-C4' energy: -83.157 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -114.962 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1289.303770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.303770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.608509 (E_RNA) where: Base-Base interactions energy: -918.149 where: short stacking energy: -373.279 Base-Backbone interact. energy: -1.001 local terms energy: -379.458468 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -72.914 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -51.882 tors. eta vs tors. theta energy: -114.737 Dist. restrs. and SS energy: 9.305 (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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1201.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.066610 (E_RNA) where: Base-Base interactions energy: -883.275 where: short stacking energy: -380.858 Base-Backbone interact. energy: -0.435 local terms energy: -330.356650 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -96.811 Dist. restrs. and SS energy: 12.074 (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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1106.060370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.060370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.791002 (E_RNA) where: Base-Base interactions energy: -786.067 where: short stacking energy: -314.715 Base-Backbone interact. energy: 1.335 local terms energy: -345.058681 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -87.827 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -86.768 Dist. restrs. and SS energy: 23.731 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1603.746261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.746261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.491569 (E_RNA) where: Base-Base interactions energy: -1138.393 where: short stacking energy: -469.605 Base-Backbone interact. energy: -1.211 local terms energy: -464.887697 where: bonds (distance) C4'-P energy: -85.220 bonds (distance) P-C4' energy: -81.225 flat angles C4'-P-C4' energy: -103.104 flat angles P-C4'-P energy: -58.989 tors. eta vs tors. theta energy: -136.349 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1590.055162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.055162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.916961 (E_RNA) where: Base-Base interactions energy: -1121.475 where: short stacking energy: -467.952 Base-Backbone interact. energy: -1.443 local terms energy: -467.998913 where: bonds (distance) C4'-P energy: -93.289 bonds (distance) P-C4' energy: -77.845 flat angles C4'-P-C4' energy: -93.413 flat angles P-C4'-P energy: -59.824 tors. eta vs tors. theta energy: -143.628 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1586.100283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.100283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.240121 (E_RNA) where: Base-Base interactions energy: -1126.635 where: short stacking energy: -455.900 Base-Backbone interact. energy: -1.031 local terms energy: -459.574440 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -77.175 flat angles C4'-P-C4' energy: -94.862 flat angles P-C4'-P energy: -73.304 tors. eta vs tors. theta energy: -140.751 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1483.751152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.751152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.143694 (E_RNA) where: Base-Base interactions energy: -1067.416 where: short stacking energy: -453.491 Base-Backbone interact. energy: 7.459 local terms energy: -425.186741 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -84.074 flat angles C4'-P-C4' energy: -92.473 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -132.037 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1423.736162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.736162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.297250 (E_RNA) where: Base-Base interactions energy: -1028.997 where: short stacking energy: -418.743 Base-Backbone interact. energy: 5.800 local terms energy: -402.099892 where: bonds (distance) C4'-P energy: -75.350 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -90.958 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -117.150 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1378.955093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.955093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.066399 (E_RNA) where: Base-Base interactions energy: -1020.288 where: short stacking energy: -410.984 Base-Backbone interact. energy: -3.595 local terms energy: -367.182897 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -82.606 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -104.673 Dist. restrs. and SS energy: 12.111 (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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1349.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.978399 (E_RNA) where: Base-Base interactions energy: -961.487 where: short stacking energy: -377.736 Base-Backbone interact. energy: 2.166 local terms energy: -394.657092 where: bonds (distance) C4'-P energy: -77.927 bonds (distance) P-C4' energy: -72.911 flat angles C4'-P-C4' energy: -86.185 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -104.139 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1261.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.822340 (E_RNA) where: Base-Base interactions energy: -926.562 where: short stacking energy: -357.502 Base-Backbone interact. energy: 9.121 local terms energy: -353.381416 where: bonds (distance) C4'-P energy: -64.924 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -94.297 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1154.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.341241 (E_RNA) where: Base-Base interactions energy: -814.097 where: short stacking energy: -324.581 Base-Backbone interact. energy: -1.240 local terms energy: -352.003913 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -95.284 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1103.970862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.970862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.091749 (E_RNA) where: Base-Base interactions energy: -788.495 where: short stacking energy: -330.941 Base-Backbone interact. energy: -1.872 local terms energy: -328.724176 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -89.595 Dist. restrs. and SS energy: 15.121 (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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1608.260581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.260581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.840628 (E_RNA) where: Base-Base interactions energy: -1139.999 where: short stacking energy: -482.304 Base-Backbone interact. energy: 0.242 local terms energy: -469.084070 where: bonds (distance) C4'-P energy: -76.322 bonds (distance) P-C4' energy: -83.001 flat angles C4'-P-C4' energy: -102.395 flat angles P-C4'-P energy: -67.517 tors. eta vs tors. theta energy: -139.849 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1594.427887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.427887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.522608 (E_RNA) where: Base-Base interactions energy: -1118.008 where: short stacking energy: -478.889 Base-Backbone interact. energy: -1.138 local terms energy: -476.377356 where: bonds (distance) C4'-P energy: -84.712 bonds (distance) P-C4' energy: -87.037 flat angles C4'-P-C4' energy: -102.342 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -143.310 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1579.368606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.368606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.922546 (E_RNA) where: Base-Base interactions energy: -1118.992 where: short stacking energy: -469.489 Base-Backbone interact. energy: 4.014 local terms energy: -465.945192 where: bonds (distance) C4'-P energy: -72.463 bonds (distance) P-C4' energy: -81.363 flat angles C4'-P-C4' energy: -95.426 flat angles P-C4'-P energy: -69.478 tors. eta vs tors. theta energy: -147.216 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1472.091764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.091764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.201776 (E_RNA) where: Base-Base interactions energy: -1062.898 where: short stacking energy: -445.454 Base-Backbone interact. energy: -2.997 local terms energy: -408.306080 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -125.221 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1434.368511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.368511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.526158 (E_RNA) where: Base-Base interactions energy: -1015.490 where: short stacking energy: -409.580 Base-Backbone interact. energy: -0.499 local terms energy: -420.537245 where: bonds (distance) C4'-P energy: -86.379 bonds (distance) P-C4' energy: -80.364 flat angles C4'-P-C4' energy: -91.231 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -115.855 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1378.131865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.131865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.261832 (E_RNA) where: Base-Base interactions energy: -993.464 where: short stacking energy: -396.342 Base-Backbone interact. energy: 0.791 local terms energy: -389.588733 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -87.799 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -108.755 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1357.613580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.613580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.830406 (E_RNA) where: Base-Base interactions energy: -974.646 where: short stacking energy: -390.699 Base-Backbone interact. energy: 2.985 local terms energy: -391.169804 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -82.915 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -106.365 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1255.873780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.873780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.801311 (E_RNA) where: Base-Base interactions energy: -897.591 where: short stacking energy: -371.618 Base-Backbone interact. energy: 1.176 local terms energy: -374.386283 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -92.084 flat angles P-C4'-P energy: -56.869 tors. eta vs tors. theta energy: -102.348 Dist. restrs. and SS energy: 14.928 (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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1161.440094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.440094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.221156 (E_RNA) where: Base-Base interactions energy: -818.364 where: short stacking energy: -343.643 Base-Backbone interact. energy: -0.220 local terms energy: -359.637113 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -69.711 flat angles C4'-P-C4' energy: -69.047 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -91.922 Dist. restrs. and SS energy: 16.781 (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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1103.893793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.893793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.203185 (E_RNA) where: Base-Base interactions energy: -794.747 where: short stacking energy: -338.452 Base-Backbone interact. energy: 3.644 local terms energy: -336.100764 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 23.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1627.357017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.357017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.954950 (E_RNA) where: Base-Base interactions energy: -1157.831 where: short stacking energy: -484.495 Base-Backbone interact. energy: -1.341 local terms energy: -468.783199 where: bonds (distance) C4'-P energy: -80.037 bonds (distance) P-C4' energy: -85.619 flat angles C4'-P-C4' energy: -98.258 flat angles P-C4'-P energy: -61.686 tors. eta vs tors. theta energy: -143.183 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1598.883834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.883834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.678415 (E_RNA) where: Base-Base interactions energy: -1142.999 where: short stacking energy: -475.517 Base-Backbone interact. energy: 3.257 local terms energy: -459.936133 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -99.030 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -145.475 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: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1553.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.989452 (E_RNA) where: Base-Base interactions energy: -1107.844 where: short stacking energy: -458.837 Base-Backbone interact. energy: -1.308 local terms energy: -445.837815 where: bonds (distance) C4'-P energy: -75.441 bonds (distance) P-C4' energy: -78.322 flat angles C4'-P-C4' energy: -93.311 flat angles P-C4'-P energy: -70.043 tors. eta vs tors. theta energy: -128.721 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1473.764714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.764714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.008028 (E_RNA) where: Base-Base interactions energy: -1048.733 where: short stacking energy: -424.853 Base-Backbone interact. energy: -3.329 local terms energy: -422.946126 where: bonds (distance) C4'-P energy: -70.886 bonds (distance) P-C4' energy: -68.106 flat angles C4'-P-C4' energy: -96.545 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -129.406 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1455.955853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.955853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.997061 (E_RNA) where: Base-Base interactions energy: -1032.718 where: short stacking energy: -418.502 Base-Backbone interact. energy: -1.568 local terms energy: -422.710409 where: bonds (distance) C4'-P energy: -89.002 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -89.419 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -118.552 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1393.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.057103 (E_RNA) where: Base-Base interactions energy: -994.472 where: short stacking energy: -395.908 Base-Backbone interact. energy: 4.931 local terms energy: -409.515830 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -83.505 flat angles C4'-P-C4' energy: -92.199 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -110.800 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1354.330141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.330141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.585404 (E_RNA) where: Base-Base interactions energy: -958.846 where: short stacking energy: -382.668 Base-Backbone interact. energy: -0.761 local terms energy: -402.977892 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -79.548 flat angles C4'-P-C4' energy: -92.137 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -103.650 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1254.878660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.878660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.072177 (E_RNA) where: Base-Base interactions energy: -911.872 where: short stacking energy: -372.549 Base-Backbone interact. energy: 2.582 local terms energy: -355.781689 where: bonds (distance) C4'-P energy: -65.538 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -77.265 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -96.276 Dist. restrs. and SS energy: 10.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1222.597601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.597601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.883552 (E_RNA) where: Base-Base interactions energy: -891.370 where: short stacking energy: -355.899 Base-Backbone interact. energy: 4.198 local terms energy: -346.711516 where: bonds (distance) C4'-P energy: -73.800 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -75.080 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -97.711 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1106.821370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.821370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.239463 (E_RNA) where: Base-Base interactions energy: -778.360 where: short stacking energy: -341.251 Base-Backbone interact. energy: -0.148 local terms energy: -350.731282 where: bonds (distance) C4'-P energy: -61.864 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -91.729 Dist. restrs. and SS energy: 22.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1611.394690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.394690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.544431 (E_RNA) where: Base-Base interactions energy: -1132.645 where: short stacking energy: -480.261 Base-Backbone interact. energy: -1.673 local terms energy: -478.226551 where: bonds (distance) C4'-P energy: -88.250 bonds (distance) P-C4' energy: -82.182 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -68.821 tors. eta vs tors. theta energy: -144.697 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1612.152098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.152098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.912599 (E_RNA) where: Base-Base interactions energy: -1156.039 where: short stacking energy: -478.751 Base-Backbone interact. energy: 4.467 local terms energy: -461.340906 where: bonds (distance) C4'-P energy: -78.024 bonds (distance) P-C4' energy: -80.012 flat angles C4'-P-C4' energy: -98.365 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -139.402 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1578.249419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.249419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.414121 (E_RNA) where: Base-Base interactions energy: -1134.024 where: short stacking energy: -470.764 Base-Backbone interact. energy: -0.098 local terms energy: -445.292443 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -82.858 flat angles C4'-P-C4' energy: -89.998 flat angles P-C4'-P energy: -67.927 tors. eta vs tors. theta energy: -143.393 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1486.721082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.721082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.189676 (E_RNA) where: Base-Base interactions energy: -1061.207 where: short stacking energy: -433.135 Base-Backbone interact. energy: 3.704 local terms energy: -430.687045 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -76.732 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -128.778 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1444.549036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.549036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.984978 (E_RNA) where: Base-Base interactions energy: -1045.056 where: short stacking energy: -421.697 Base-Backbone interact. energy: 9.257 local terms energy: -411.186760 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -76.330 flat angles C4'-P-C4' energy: -92.679 flat angles P-C4'-P energy: -63.536 tors. eta vs tors. theta energy: -115.252 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1433.919645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.919645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.488606 (E_RNA) where: Base-Base interactions energy: -1031.005 where: short stacking energy: -410.191 Base-Backbone interact. energy: 2.541 local terms energy: -407.024464 where: bonds (distance) C4'-P energy: -80.093 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -96.419 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -110.728 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1359.073346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.073346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.127582 (E_RNA) where: Base-Base interactions energy: -950.095 where: short stacking energy: -395.481 Base-Backbone interact. energy: -0.821 local terms energy: -417.211423 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -77.826 flat angles C4'-P-C4' energy: -90.270 flat angles P-C4'-P energy: -65.484 tors. eta vs tors. theta energy: -117.874 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1264.837966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.837966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.942259 (E_RNA) where: Base-Base interactions energy: -903.639 where: short stacking energy: -379.098 Base-Backbone interact. energy: -3.730 local terms energy: -374.572957 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -78.560 flat angles C4'-P-C4' energy: -80.606 flat angles P-C4'-P energy: -51.906 tors. eta vs tors. theta energy: -103.582 Dist. restrs. and SS energy: 17.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1220.801348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.801348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.582773 (E_RNA) where: Base-Base interactions energy: -882.259 where: short stacking energy: -360.385 Base-Backbone interact. energy: 6.510 local terms energy: -358.833450 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -77.117 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -104.039 Dist. restrs. and SS energy: 13.781 (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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1067.679458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.679458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.445902 (E_RNA) where: Base-Base interactions energy: -764.457 where: short stacking energy: -302.011 Base-Backbone interact. energy: 0.067 local terms energy: -331.056063 where: bonds (distance) C4'-P energy: -71.886 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 27.766 (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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1640.683171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.683171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.385342 (E_RNA) where: Base-Base interactions energy: -1141.031 where: short stacking energy: -485.803 Base-Backbone interact. energy: 1.786 local terms energy: -502.139701 where: bonds (distance) C4'-P energy: -83.888 bonds (distance) P-C4' energy: -96.907 flat angles C4'-P-C4' energy: -94.340 flat angles P-C4'-P energy: -80.370 tors. eta vs tors. theta energy: -146.634 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1592.830398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.830398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.921275 (E_RNA) where: Base-Base interactions energy: -1111.773 where: short stacking energy: -471.136 Base-Backbone interact. energy: -0.179 local terms energy: -481.969579 where: bonds (distance) C4'-P energy: -83.818 bonds (distance) P-C4' energy: -88.467 flat angles C4'-P-C4' energy: -94.615 flat angles P-C4'-P energy: -69.771 tors. eta vs tors. theta energy: -145.298 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: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1582.752204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.752204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.690775 (E_RNA) where: Base-Base interactions energy: -1140.351 where: short stacking energy: -481.033 Base-Backbone interact. energy: 6.576 local terms energy: -449.915779 where: bonds (distance) C4'-P energy: -76.696 bonds (distance) P-C4' energy: -82.986 flat angles C4'-P-C4' energy: -91.530 flat angles P-C4'-P energy: -58.756 tors. eta vs tors. theta energy: -139.948 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1498.881510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.881510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.657998 (E_RNA) where: Base-Base interactions energy: -1053.966 where: short stacking energy: -432.960 Base-Backbone interact. energy: -3.867 local terms energy: -443.825108 where: bonds (distance) C4'-P energy: -80.593 bonds (distance) P-C4' energy: -82.259 flat angles C4'-P-C4' energy: -98.691 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -116.426 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1436.462205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.462205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.626558 (E_RNA) where: Base-Base interactions energy: -1033.458 where: short stacking energy: -413.501 Base-Backbone interact. energy: 1.366 local terms energy: -410.534842 where: bonds (distance) C4'-P energy: -74.600 bonds (distance) P-C4' energy: -79.202 flat angles C4'-P-C4' energy: -86.695 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -121.385 Dist. restrs. and SS energy: 6.164 (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: 459 Temperature: 1.150000 Total energy: -1405.630843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.630843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.048103 (E_RNA) where: Base-Base interactions energy: -1002.084 where: short stacking energy: -411.282 Base-Backbone interact. energy: -1.870 local terms energy: -405.094062 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -82.960 flat angles C4'-P-C4' energy: -89.391 flat angles P-C4'-P energy: -66.515 tors. eta vs tors. theta energy: -114.946 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1382.585140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.585140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.412474 (E_RNA) where: Base-Base interactions energy: -992.574 where: short stacking energy: -401.033 Base-Backbone interact. energy: -2.642 local terms energy: -391.196364 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -53.870 tors. eta vs tors. theta energy: -114.432 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1270.411975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.411975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.916645 (E_RNA) where: Base-Base interactions energy: -908.402 where: short stacking energy: -383.780 Base-Backbone interact. energy: 6.313 local terms energy: -384.828456 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -67.527 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -102.002 Dist. restrs. and SS energy: 16.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1204.606475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.606475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.794825 (E_RNA) where: Base-Base interactions energy: -888.180 where: short stacking energy: -363.538 Base-Backbone interact. energy: 3.645 local terms energy: -334.260233 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: 14.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1089.092357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.092357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.850482 (E_RNA) where: Base-Base interactions energy: -788.732 where: short stacking energy: -314.847 Base-Backbone interact. energy: 3.746 local terms energy: -323.864179 where: bonds (distance) C4'-P energy: -67.364 bonds (distance) P-C4' energy: -62.544 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -76.900 Dist. restrs. and SS energy: 19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1620.206949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.206949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.241920 (E_RNA) where: Base-Base interactions energy: -1132.096 where: short stacking energy: -469.000 Base-Backbone interact. energy: 0.240 local terms energy: -489.385900 where: bonds (distance) C4'-P energy: -84.620 bonds (distance) P-C4' energy: -91.383 flat angles C4'-P-C4' energy: -96.609 flat angles P-C4'-P energy: -74.739 tors. eta vs tors. theta energy: -142.035 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1604.917095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.917095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.019164 (E_RNA) where: Base-Base interactions energy: -1151.884 where: short stacking energy: -484.602 Base-Backbone interact. energy: -1.106 local terms energy: -453.028931 where: bonds (distance) C4'-P energy: -76.731 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -93.852 flat angles P-C4'-P energy: -65.381 tors. eta vs tors. theta energy: -139.990 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1584.464949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.464949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.276702 (E_RNA) where: Base-Base interactions energy: -1130.639 where: short stacking energy: -477.211 Base-Backbone interact. energy: 1.371 local terms energy: -457.008390 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -97.732 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -135.391 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1518.334082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.334082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.470346 (E_RNA) where: Base-Base interactions energy: -1077.693 where: short stacking energy: -446.492 Base-Backbone interact. energy: -4.630 local terms energy: -438.146966 where: bonds (distance) C4'-P energy: -78.196 bonds (distance) P-C4' energy: -86.751 flat angles C4'-P-C4' energy: -89.358 flat angles P-C4'-P energy: -62.736 tors. eta vs tors. theta energy: -121.106 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1425.128786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.128786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.695729 (E_RNA) where: Base-Base interactions energy: -991.719 where: short stacking energy: -417.525 Base-Backbone interact. energy: 3.525 local terms energy: -441.501592 where: bonds (distance) C4'-P energy: -87.839 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -90.302 flat angles P-C4'-P energy: -71.172 tors. eta vs tors. theta energy: -117.129 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1386.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.824970 (E_RNA) where: Base-Base interactions energy: -996.575 where: short stacking energy: -425.981 Base-Backbone interact. energy: 1.352 local terms energy: -396.602012 where: bonds (distance) C4'-P energy: -78.659 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -79.176 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -116.685 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1401.071225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.071225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.886394 (E_RNA) where: Base-Base interactions energy: -1002.763 where: short stacking energy: -408.356 Base-Backbone interact. energy: 3.459 local terms energy: -414.581886 where: bonds (distance) C4'-P energy: -73.670 bonds (distance) P-C4' energy: -81.997 flat angles C4'-P-C4' energy: -95.115 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1231.154545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.154545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.341332 (E_RNA) where: Base-Base interactions energy: -877.869 where: short stacking energy: -373.679 Base-Backbone interact. energy: -1.180 local terms energy: -365.292179 where: bonds (distance) C4'-P energy: -65.299 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -104.953 Dist. restrs. and SS energy: 13.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1184.384372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.384372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.516109 (E_RNA) where: Base-Base interactions energy: -853.998 where: short stacking energy: -366.335 Base-Backbone interact. energy: 0.526 local terms energy: -347.044272 where: bonds (distance) C4'-P energy: -65.533 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -98.321 Dist. restrs. and SS energy: 16.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1082.993764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.993764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.879401 (E_RNA) where: Base-Base interactions energy: -787.894 where: short stacking energy: -322.461 Base-Backbone interact. energy: -3.711 local terms energy: -307.274256 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 15.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1618.870069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.870069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.125333 (E_RNA) where: Base-Base interactions energy: -1136.078 where: short stacking energy: -476.668 Base-Backbone interact. energy: -2.162 local terms energy: -481.884897 where: bonds (distance) C4'-P energy: -80.667 bonds (distance) P-C4' energy: -86.953 flat angles C4'-P-C4' energy: -101.058 flat angles P-C4'-P energy: -74.822 tors. eta vs tors. theta energy: -138.386 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1605.167702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.167702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.958993 (E_RNA) where: Base-Base interactions energy: -1146.754 where: short stacking energy: -477.686 Base-Backbone interact. energy: -1.525 local terms energy: -457.680480 where: bonds (distance) C4'-P energy: -71.857 bonds (distance) P-C4' energy: -85.760 flat angles C4'-P-C4' energy: -90.242 flat angles P-C4'-P energy: -69.947 tors. eta vs tors. theta energy: -139.876 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1552.749992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.749992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.338072 (E_RNA) where: Base-Base interactions energy: -1071.469 where: short stacking energy: -437.214 Base-Backbone interact. energy: -2.496 local terms energy: -480.372932 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -95.886 flat angles P-C4'-P energy: -79.658 tors. eta vs tors. theta energy: -133.519 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1460.265112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.265112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.135177 (E_RNA) where: Base-Base interactions energy: -1029.345 where: short stacking energy: -424.057 Base-Backbone interact. energy: -0.054 local terms energy: -432.736346 where: bonds (distance) C4'-P energy: -81.538 bonds (distance) P-C4' energy: -78.966 flat angles C4'-P-C4' energy: -91.944 flat angles P-C4'-P energy: -67.197 tors. eta vs tors. theta energy: -113.091 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1471.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.104491 (E_RNA) where: Base-Base interactions energy: -1047.626 where: short stacking energy: -444.551 Base-Backbone interact. energy: -3.715 local terms energy: -424.763092 where: bonds (distance) C4'-P energy: -87.025 bonds (distance) P-C4' energy: -79.093 flat angles C4'-P-C4' energy: -87.543 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -120.449 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1371.934157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.934157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.291035 (E_RNA) where: Base-Base interactions energy: -999.426 where: short stacking energy: -420.033 Base-Backbone interact. energy: -2.639 local terms energy: -373.225700 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -86.588 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -112.973 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1355.078573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.078573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.700201 (E_RNA) where: Base-Base interactions energy: -981.136 where: short stacking energy: -386.128 Base-Backbone interact. energy: -3.451 local terms energy: -377.113455 where: bonds (distance) C4'-P energy: -66.899 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -82.661 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -107.132 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1215.610081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.077947 (E_RNA) where: Base-Base interactions energy: -877.249 where: short stacking energy: -351.120 Base-Backbone interact. energy: 1.391 local terms energy: -352.219288 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -101.351 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1172.040758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.040758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.472030 (E_RNA) where: Base-Base interactions energy: -853.139 where: short stacking energy: -350.380 Base-Backbone interact. energy: 1.493 local terms energy: -336.825929 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: 16.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1088.084798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.084798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.408733 (E_RNA) where: Base-Base interactions energy: -787.149 where: short stacking energy: -315.101 Base-Backbone interact. energy: -1.647 local terms energy: -316.612270 where: bonds (distance) C4'-P energy: -68.340 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1620.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.962694 (E_RNA) where: Base-Base interactions energy: -1145.514 where: short stacking energy: -476.035 Base-Backbone interact. energy: -1.095 local terms energy: -474.353408 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -88.588 flat angles C4'-P-C4' energy: -89.112 flat angles P-C4'-P energy: -70.332 tors. eta vs tors. theta energy: -147.254 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1593.859154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.859154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.924847 (E_RNA) where: Base-Base interactions energy: -1132.916 where: short stacking energy: -460.245 Base-Backbone interact. energy: -1.123 local terms energy: -460.886745 where: bonds (distance) C4'-P energy: -87.452 bonds (distance) P-C4' energy: -78.076 flat angles C4'-P-C4' energy: -97.996 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -143.675 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: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1549.961393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.961393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.753312 (E_RNA) where: Base-Base interactions energy: -1111.286 where: short stacking energy: -441.749 Base-Backbone interact. energy: -1.608 local terms energy: -437.859479 where: bonds (distance) C4'-P energy: -85.057 bonds (distance) P-C4' energy: -79.151 flat angles C4'-P-C4' energy: -93.983 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -126.543 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1472.598609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.598609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.849130 (E_RNA) where: Base-Base interactions energy: -1051.849 where: short stacking energy: -426.107 Base-Backbone interact. energy: -0.772 local terms energy: -423.228387 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -74.601 flat angles C4'-P-C4' energy: -88.553 flat angles P-C4'-P energy: -63.993 tors. eta vs tors. theta energy: -120.750 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1447.397574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.397574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.473397 (E_RNA) where: Base-Base interactions energy: -1039.448 where: short stacking energy: -410.608 Base-Backbone interact. energy: 4.330 local terms energy: -416.356111 where: bonds (distance) C4'-P energy: -67.864 bonds (distance) P-C4' energy: -86.816 flat angles C4'-P-C4' energy: -95.529 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -113.827 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1389.527737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.527737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.802474 (E_RNA) where: Base-Base interactions energy: -1000.990 where: short stacking energy: -406.707 Base-Backbone interact. energy: -3.601 local terms energy: -391.211404 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -87.474 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -114.172 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1349.751263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.751263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.468768 (E_RNA) where: Base-Base interactions energy: -962.888 where: short stacking energy: -368.990 Base-Backbone interact. energy: 0.404 local terms energy: -391.984456 where: bonds (distance) C4'-P energy: -80.065 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -78.308 flat angles P-C4'-P energy: -56.242 tors. eta vs tors. theta energy: -108.542 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1229.026699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.026699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.823275 (E_RNA) where: Base-Base interactions energy: -870.342 where: short stacking energy: -351.861 Base-Backbone interact. energy: 4.884 local terms energy: -372.366050 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -78.422 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -99.747 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1185.648467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.648467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.130031 (E_RNA) where: Base-Base interactions energy: -851.652 where: short stacking energy: -365.387 Base-Backbone interact. energy: 4.190 local terms energy: -354.668367 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 16.482 (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: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1111.405769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.405769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.183245 (E_RNA) where: Base-Base interactions energy: -826.704 where: short stacking energy: -330.625 Base-Backbone interact. energy: 6.225 local terms energy: -304.703753 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -76.645 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: 13.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1611.650788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.650788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.744959 (E_RNA) where: Base-Base interactions energy: -1136.559 where: short stacking energy: -470.296 Base-Backbone interact. energy: 1.333 local terms energy: -477.519285 where: bonds (distance) C4'-P energy: -87.886 bonds (distance) P-C4' energy: -86.205 flat angles C4'-P-C4' energy: -94.587 flat angles P-C4'-P energy: -68.523 tors. eta vs tors. theta energy: -140.318 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: 463 Temperature: 0.950000 Total energy: -1605.376557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.376557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.578044 (E_RNA) where: Base-Base interactions energy: -1142.873 where: short stacking energy: -457.690 Base-Backbone interact. energy: 0.151 local terms energy: -463.855514 where: bonds (distance) C4'-P energy: -90.741 bonds (distance) P-C4' energy: -87.761 flat angles C4'-P-C4' energy: -96.722 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -135.160 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1565.928868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.928868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.296938 (E_RNA) where: Base-Base interactions energy: -1104.973 where: short stacking energy: -463.519 Base-Backbone interact. energy: -1.004 local terms energy: -461.319972 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -81.657 flat angles C4'-P-C4' energy: -97.707 flat angles P-C4'-P energy: -72.911 tors. eta vs tors. theta energy: -137.381 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1458.295476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.295476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.694559 (E_RNA) where: Base-Base interactions energy: -1027.419 where: short stacking energy: -423.471 Base-Backbone interact. energy: 7.554 local terms energy: -440.829923 where: bonds (distance) C4'-P energy: -78.384 bonds (distance) P-C4' energy: -88.808 flat angles C4'-P-C4' energy: -83.012 flat angles P-C4'-P energy: -72.407 tors. eta vs tors. theta energy: -118.219 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: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1447.533217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.533217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.144175 (E_RNA) where: Base-Base interactions energy: -1025.123 where: short stacking energy: -407.169 Base-Backbone interact. energy: 0.684 local terms energy: -428.705222 where: bonds (distance) C4'-P energy: -84.456 bonds (distance) P-C4' energy: -83.162 flat angles C4'-P-C4' energy: -90.402 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -116.475 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1422.710489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.710489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.611717 (E_RNA) where: Base-Base interactions energy: -1044.768 where: short stacking energy: -418.667 Base-Backbone interact. energy: -1.687 local terms energy: -380.157299 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -87.760 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -112.969 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: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1332.387506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.387506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.835167 (E_RNA) where: Base-Base interactions energy: -956.697 where: short stacking energy: -387.841 Base-Backbone interact. energy: -2.073 local terms energy: -378.065385 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -87.177 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -101.947 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1255.033905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.033905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.009016 (E_RNA) where: Base-Base interactions energy: -890.599 where: short stacking energy: -391.093 Base-Backbone interact. energy: 6.668 local terms energy: -389.078264 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -106.524 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1148.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.166876 (E_RNA) where: Base-Base interactions energy: -799.831 where: short stacking energy: -326.224 Base-Backbone interact. energy: -1.559 local terms energy: -359.776661 where: bonds (distance) C4'-P energy: -67.412 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -83.337 flat angles P-C4'-P energy: -53.618 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: 13.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1115.712778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.712778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.163409 (E_RNA) where: Base-Base interactions energy: -789.900 where: short stacking energy: -310.650 Base-Backbone interact. energy: 0.446 local terms energy: -345.709341 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -74.556 flat angles C4'-P-C4' energy: -83.258 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: 19.451 (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: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1605.125800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.125800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.018061 (E_RNA) where: Base-Base interactions energy: -1134.871 where: short stacking energy: -479.371 Base-Backbone interact. energy: -0.522 local terms energy: -470.624886 where: bonds (distance) C4'-P energy: -88.221 bonds (distance) P-C4' energy: -78.925 flat angles C4'-P-C4' energy: -95.974 flat angles P-C4'-P energy: -68.562 tors. eta vs tors. theta energy: -138.942 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1590.297910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.297910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.894703 (E_RNA) where: Base-Base interactions energy: -1129.063 where: short stacking energy: -474.217 Base-Backbone interact. energy: -1.109 local terms energy: -460.722792 where: bonds (distance) C4'-P energy: -81.098 bonds (distance) P-C4' energy: -85.963 flat angles C4'-P-C4' energy: -94.474 flat angles P-C4'-P energy: -63.676 tors. eta vs tors. theta energy: -135.512 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1560.920849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.920849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.052407 (E_RNA) where: Base-Base interactions energy: -1120.764 where: short stacking energy: -488.651 Base-Backbone interact. energy: -1.638 local terms energy: -439.650211 where: bonds (distance) C4'-P energy: -67.929 bonds (distance) P-C4' energy: -84.269 flat angles C4'-P-C4' energy: -89.142 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -137.802 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1455.788494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.788494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.458491 (E_RNA) where: Base-Base interactions energy: -1024.872 where: short stacking energy: -421.591 Base-Backbone interact. energy: -1.288 local terms energy: -434.297673 where: bonds (distance) C4'-P energy: -81.422 bonds (distance) P-C4' energy: -91.153 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -120.484 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1443.854829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.854829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.479111 (E_RNA) where: Base-Base interactions energy: -1027.337 where: short stacking energy: -408.600 Base-Backbone interact. energy: 0.784 local terms energy: -421.925213 where: bonds (distance) C4'-P energy: -70.543 bonds (distance) P-C4' energy: -86.144 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -58.866 tors. eta vs tors. theta energy: -123.034 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1418.483727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.483727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.804558 (E_RNA) where: Base-Base interactions energy: -1031.280 where: short stacking energy: -422.954 Base-Backbone interact. energy: 1.028 local terms energy: -393.552555 where: bonds (distance) C4'-P energy: -71.482 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -119.946 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1332.348844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.348844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.189997 (E_RNA) where: Base-Base interactions energy: -966.985 where: short stacking energy: -383.453 Base-Backbone interact. energy: 3.825 local terms energy: -377.029531 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -67.547 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -115.043 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1241.165141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.165141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.446034 (E_RNA) where: Base-Base interactions energy: -890.820 where: short stacking energy: -376.753 Base-Backbone interact. energy: 3.612 local terms energy: -366.237946 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -75.681 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -102.263 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1150.184081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.184081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.739106 (E_RNA) where: Base-Base interactions energy: -829.124 where: short stacking energy: -310.601 Base-Backbone interact. energy: 5.178 local terms energy: -341.793272 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -86.439 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 15.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1089.849227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.849227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.591419 (E_RNA) where: Base-Base interactions energy: -775.428 where: short stacking energy: -313.725 Base-Backbone interact. energy: 1.568 local terms energy: -335.731107 where: bonds (distance) C4'-P energy: -72.127 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -78.782 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: 19.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1622.095080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.095080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.157361 (E_RNA) where: Base-Base interactions energy: -1130.201 where: short stacking energy: -464.512 Base-Backbone interact. energy: -1.990 local terms energy: -490.966094 where: bonds (distance) C4'-P energy: -95.651 bonds (distance) P-C4' energy: -85.038 flat angles C4'-P-C4' energy: -98.181 flat angles P-C4'-P energy: -72.846 tors. eta vs tors. theta energy: -139.250 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1581.707943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.707943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.775090 (E_RNA) where: Base-Base interactions energy: -1107.462 where: short stacking energy: -477.553 Base-Backbone interact. energy: -0.854 local terms energy: -474.458899 where: bonds (distance) C4'-P energy: -88.020 bonds (distance) P-C4' energy: -83.542 flat angles C4'-P-C4' energy: -92.997 flat angles P-C4'-P energy: -64.976 tors. eta vs tors. theta energy: -144.924 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1559.184135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.184135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.512448 (E_RNA) where: Base-Base interactions energy: -1111.989 where: short stacking energy: -477.573 Base-Backbone interact. energy: -1.415 local terms energy: -447.108971 where: bonds (distance) C4'-P energy: -70.059 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -96.210 flat angles P-C4'-P energy: -70.461 tors. eta vs tors. theta energy: -136.647 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1490.066304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.066304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.051251 (E_RNA) where: Base-Base interactions energy: -1059.460 where: short stacking energy: -433.046 Base-Backbone interact. energy: -3.089 local terms energy: -432.501810 where: bonds (distance) C4'-P energy: -86.074 bonds (distance) P-C4' energy: -74.574 flat angles C4'-P-C4' energy: -83.585 flat angles P-C4'-P energy: -67.948 tors. eta vs tors. theta energy: -120.321 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1416.131406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.131406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.411547 (E_RNA) where: Base-Base interactions energy: -1019.693 where: short stacking energy: -404.609 Base-Backbone interact. energy: 4.679 local terms energy: -407.396868 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -83.189 flat angles C4'-P-C4' energy: -91.093 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -106.069 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1402.319784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.319784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.003615 (E_RNA) where: Base-Base interactions energy: -1022.640 where: short stacking energy: -402.511 Base-Backbone interact. energy: 6.081 local terms energy: -391.444645 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -89.464 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -110.340 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1336.110148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.110148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.482300 (E_RNA) where: Base-Base interactions energy: -961.533 where: short stacking energy: -395.004 Base-Backbone interact. energy: 2.896 local terms energy: -384.845449 where: bonds (distance) C4'-P energy: -69.745 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -92.493 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -104.510 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1220.451600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.451600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.277604 (E_RNA) where: Base-Base interactions energy: -845.096 where: short stacking energy: -342.708 Base-Backbone interact. energy: 6.326 local terms energy: -397.507650 where: bonds (distance) C4'-P energy: -74.792 bonds (distance) P-C4' energy: -79.983 flat angles C4'-P-C4' energy: -81.381 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -108.575 Dist. restrs. and SS energy: 15.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1116.314052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.314052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.801013 (E_RNA) where: Base-Base interactions energy: -790.560 where: short stacking energy: -324.063 Base-Backbone interact. energy: 1.919 local terms energy: -343.159906 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -75.456 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -92.475 Dist. restrs. and SS energy: 15.487 (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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1103.001622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.001622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.280019 (E_RNA) where: Base-Base interactions energy: -807.558 where: short stacking energy: -329.400 Base-Backbone interact. energy: -0.287 local terms energy: -311.435472 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -92.141 Dist. restrs. and SS energy: 16.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1614.645115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.645115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.579874 (E_RNA) where: Base-Base interactions energy: -1151.736 where: short stacking energy: -477.521 Base-Backbone interact. energy: 3.677 local terms energy: -467.520623 where: bonds (distance) C4'-P energy: -83.109 bonds (distance) P-C4' energy: -78.731 flat angles C4'-P-C4' energy: -96.182 flat angles P-C4'-P energy: -67.004 tors. eta vs tors. theta energy: -142.495 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: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1586.858621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.858621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.299357 (E_RNA) where: Base-Base interactions energy: -1125.904 where: short stacking energy: -476.520 Base-Backbone interact. energy: 0.687 local terms energy: -463.082306 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -83.963 flat angles C4'-P-C4' energy: -98.725 flat angles P-C4'-P energy: -66.123 tors. eta vs tors. theta energy: -142.385 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1551.309243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.309243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.214998 (E_RNA) where: Base-Base interactions energy: -1106.664 where: short stacking energy: -463.787 Base-Backbone interact. energy: 0.150 local terms energy: -445.700424 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -71.857 flat angles C4'-P-C4' energy: -91.367 flat angles P-C4'-P energy: -67.323 tors. eta vs tors. theta energy: -134.063 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: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1467.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.325423 (E_RNA) where: Base-Base interactions energy: -1035.472 where: short stacking energy: -433.442 Base-Backbone interact. energy: -0.462 local terms energy: -435.391348 where: bonds (distance) C4'-P energy: -71.639 bonds (distance) P-C4' energy: -76.772 flat angles C4'-P-C4' energy: -91.039 flat angles P-C4'-P energy: -64.488 tors. eta vs tors. theta energy: -131.454 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1465.305217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.305217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.069880 (E_RNA) where: Base-Base interactions energy: -1053.084 where: short stacking energy: -439.918 Base-Backbone interact. energy: 9.403 local terms energy: -423.388507 where: bonds (distance) C4'-P energy: -75.799 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -90.246 flat angles P-C4'-P energy: -68.879 tors. eta vs tors. theta energy: -125.773 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. 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: -1395.871412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.871412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.948695 (E_RNA) where: Base-Base interactions energy: -1014.044 where: short stacking energy: -407.273 Base-Backbone interact. energy: -2.008 local terms energy: -382.895902 where: bonds (distance) C4'-P energy: -68.126 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -116.477 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1364.776165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.776165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.285879 (E_RNA) where: Base-Base interactions energy: -1004.079 where: short stacking energy: -390.902 Base-Backbone interact. energy: 5.903 local terms energy: -370.109791 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -82.539 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -107.379 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: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1258.354033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.354033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.613943 (E_RNA) where: Base-Base interactions energy: -901.554 where: short stacking energy: -376.716 Base-Backbone interact. energy: -2.250 local terms energy: -367.810333 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -49.977 tors. eta vs tors. theta energy: -107.602 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1168.275358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.275358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.647330 (E_RNA) where: Base-Base interactions energy: -819.972 where: short stacking energy: -339.647 Base-Backbone interact. energy: 3.128 local terms energy: -366.803824 where: bonds (distance) C4'-P energy: -69.606 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -86.308 flat angles P-C4'-P energy: -50.093 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: 15.372 (S_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: 466 Temperature: 1.350000 Total energy: -1133.383740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.383740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.723119 (E_RNA) where: Base-Base interactions energy: -794.360 where: short stacking energy: -328.164 Base-Backbone interact. energy: -0.688 local terms energy: -356.674866 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -80.180 flat angles P-C4'-P energy: -64.231 tors. eta vs tors. theta energy: -88.169 Dist. restrs. and SS energy: 18.339 (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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1622.883176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.883176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.010346 (E_RNA) where: Base-Base interactions energy: -1143.299 where: short stacking energy: -475.260 Base-Backbone interact. energy: 0.415 local terms energy: -481.125850 where: bonds (distance) C4'-P energy: -93.149 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -101.832 flat angles P-C4'-P energy: -71.461 tors. eta vs tors. theta energy: -145.018 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1609.705823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.705823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.443910 (E_RNA) where: Base-Base interactions energy: -1139.675 where: short stacking energy: -486.710 Base-Backbone interact. energy: -1.466 local terms energy: -470.302853 where: bonds (distance) C4'-P energy: -76.593 bonds (distance) P-C4' energy: -83.346 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -70.916 tors. eta vs tors. theta energy: -140.529 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1551.652323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.652323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.842444 (E_RNA) where: Base-Base interactions energy: -1145.137 where: short stacking energy: -474.745 Base-Backbone interact. energy: 6.381 local terms energy: -414.086603 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -70.656 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -137.311 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1482.182188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.182188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.851391 (E_RNA) where: Base-Base interactions energy: -1065.221 where: short stacking energy: -431.569 Base-Backbone interact. energy: 6.404 local terms energy: -425.034865 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -67.410 flat angles C4'-P-C4' energy: -96.355 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -127.505 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1459.322342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.322342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.011243 (E_RNA) where: Base-Base interactions energy: -1051.385 where: short stacking energy: -429.907 Base-Backbone interact. energy: 1.189 local terms energy: -411.814679 where: bonds (distance) C4'-P energy: -75.766 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -81.124 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -122.024 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1417.543806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.543806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.264465 (E_RNA) where: Base-Base interactions energy: -1003.982 where: short stacking energy: -423.009 Base-Backbone interact. energy: 6.210 local terms energy: -425.492611 where: bonds (distance) C4'-P energy: -77.126 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -97.779 flat angles P-C4'-P energy: -64.702 tors. eta vs tors. theta energy: -116.691 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: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1348.189382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.189382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.472305 (E_RNA) where: Base-Base interactions energy: -958.093 where: short stacking energy: -375.827 Base-Backbone interact. energy: 0.829 local terms energy: -394.209203 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -94.210 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -110.926 Dist. restrs. and SS energy: 3.283 (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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1258.183697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.183697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.601570 (E_RNA) where: Base-Base interactions energy: -891.723 where: short stacking energy: -347.013 Base-Backbone interact. energy: -1.375 local terms energy: -381.503704 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -80.523 flat angles C4'-P-C4' energy: -89.984 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -88.560 Dist. restrs. and SS energy: 16.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1142.310759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.310759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.842511 (E_RNA) where: Base-Base interactions energy: -822.555 where: short stacking energy: -327.161 Base-Backbone interact. energy: 8.818 local terms energy: -340.105624 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -71.217 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -85.966 Dist. restrs. and SS energy: 11.532 (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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1116.935363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.935363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.307257 (E_RNA) where: Base-Base interactions energy: -798.366 where: short stacking energy: -337.028 Base-Backbone interact. energy: -0.374 local terms energy: -335.566582 where: bonds (distance) C4'-P energy: -71.814 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: 17.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1631.993650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.993650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.502566 (E_RNA) where: Base-Base interactions energy: -1158.510 where: short stacking energy: -484.425 Base-Backbone interact. energy: -1.682 local terms energy: -473.311460 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -91.658 flat angles C4'-P-C4' energy: -96.811 flat angles P-C4'-P energy: -68.121 tors. eta vs tors. theta energy: -141.283 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1596.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.654911 (E_RNA) where: Base-Base interactions energy: -1145.791 where: short stacking energy: -477.582 Base-Backbone interact. energy: -0.942 local terms energy: -450.921630 where: bonds (distance) C4'-P energy: -83.697 bonds (distance) P-C4' energy: -64.979 flat angles C4'-P-C4' energy: -94.975 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -139.014 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1575.685483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.685483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.560268 (E_RNA) where: Base-Base interactions energy: -1130.019 where: short stacking energy: -468.115 Base-Backbone interact. energy: 6.882 local terms energy: -453.422687 where: bonds (distance) C4'-P energy: -84.312 bonds (distance) P-C4' energy: -72.437 flat angles C4'-P-C4' energy: -98.282 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -134.757 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1501.149857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.149857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.343491 (E_RNA) where: Base-Base interactions energy: -1073.847 where: short stacking energy: -442.249 Base-Backbone interact. energy: 8.595 local terms energy: -437.091149 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -85.203 flat angles C4'-P-C4' energy: -87.479 flat angles P-C4'-P energy: -60.162 tors. eta vs tors. theta energy: -135.441 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1488.066339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.066339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.033077 (E_RNA) where: Base-Base interactions energy: -1060.280 where: short stacking energy: -427.312 Base-Backbone interact. energy: -2.227 local terms energy: -427.525969 where: bonds (distance) C4'-P energy: -75.068 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -62.251 tors. eta vs tors. theta energy: -123.173 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1400.474352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.474352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.599686 (E_RNA) where: Base-Base interactions energy: -990.340 where: short stacking energy: -401.634 Base-Backbone interact. energy: -1.938 local terms energy: -411.321977 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -59.567 tors. eta vs tors. theta energy: -118.413 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1363.581353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.581353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.752146 (E_RNA) where: Base-Base interactions energy: -977.408 where: short stacking energy: -395.874 Base-Backbone interact. energy: 4.698 local terms energy: -395.042291 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -115.731 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1261.984093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.984093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.261240 (E_RNA) where: Base-Base interactions energy: -908.747 where: short stacking energy: -350.404 Base-Backbone interact. energy: -0.530 local terms energy: -361.984460 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -84.121 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -93.773 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1129.659836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.659836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.035781 (E_RNA) where: Base-Base interactions energy: -807.137 where: short stacking energy: -321.339 Base-Backbone interact. energy: 1.751 local terms energy: -338.649929 where: bonds (distance) C4'-P energy: -71.098 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -90.898 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: 14.376 (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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1066.169941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.169941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.704805 (E_RNA) where: Base-Base interactions energy: -763.804 where: short stacking energy: -320.759 Base-Backbone interact. energy: 0.137 local terms energy: -324.037373 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -73.543 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: 21.535 (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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1643.607551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.607551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.739256 (E_RNA) where: Base-Base interactions energy: -1160.940 where: short stacking energy: -472.355 Base-Backbone interact. energy: 2.056 local terms energy: -485.855164 where: bonds (distance) C4'-P energy: -94.349 bonds (distance) P-C4' energy: -90.900 flat angles C4'-P-C4' energy: -97.613 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -139.419 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1580.617818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.617818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.522196 (E_RNA) where: Base-Base interactions energy: -1118.734 where: short stacking energy: -478.905 Base-Backbone interact. energy: -1.192 local terms energy: -461.597030 where: bonds (distance) C4'-P energy: -84.005 bonds (distance) P-C4' energy: -74.926 flat angles C4'-P-C4' energy: -95.183 flat angles P-C4'-P energy: -69.503 tors. eta vs tors. theta energy: -137.981 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: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1577.721730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.721730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.574508 (E_RNA) where: Base-Base interactions energy: -1105.734 where: short stacking energy: -473.790 Base-Backbone interact. energy: 0.533 local terms energy: -473.373161 where: bonds (distance) C4'-P energy: -82.498 bonds (distance) P-C4' energy: -84.673 flat angles C4'-P-C4' energy: -91.933 flat angles P-C4'-P energy: -70.667 tors. eta vs tors. theta energy: -143.602 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1481.970365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.970365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.556640 (E_RNA) where: Base-Base interactions energy: -1048.094 where: short stacking energy: -438.948 Base-Backbone interact. energy: 2.044 local terms energy: -437.506961 where: bonds (distance) C4'-P energy: -82.215 bonds (distance) P-C4' energy: -89.786 flat angles C4'-P-C4' energy: -86.022 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -126.880 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1432.189046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.189046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.237827 (E_RNA) where: Base-Base interactions energy: -1025.927 where: short stacking energy: -409.773 Base-Backbone interact. energy: -3.168 local terms energy: -407.143100 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -87.494 flat angles P-C4'-P energy: -56.894 tors. eta vs tors. theta energy: -118.756 Dist. restrs. and SS energy: 4.049 (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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1403.959461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.959461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.613967 (E_RNA) where: Base-Base interactions energy: -992.060 where: short stacking energy: -427.023 Base-Backbone interact. energy: -2.112 local terms energy: -418.442050 where: bonds (distance) C4'-P energy: -74.574 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -86.440 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -128.101 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1358.039563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.039563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.654301 (E_RNA) where: Base-Base interactions energy: -950.076 where: short stacking energy: -376.853 Base-Backbone interact. energy: -1.083 local terms energy: -412.495693 where: bonds (distance) C4'-P energy: -78.992 bonds (distance) P-C4' energy: -74.444 flat angles C4'-P-C4' energy: -89.257 flat angles P-C4'-P energy: -62.308 tors. eta vs tors. theta energy: -107.494 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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1261.085786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.085786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.790776 (E_RNA) where: Base-Base interactions energy: -921.087 where: short stacking energy: -385.308 Base-Backbone interact. energy: 8.689 local terms energy: -358.392630 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -71.156 flat angles C4'-P-C4' energy: -84.572 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -104.575 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1167.692602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.692602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.020569 (E_RNA) where: Base-Base interactions energy: -843.455 where: short stacking energy: -344.113 Base-Backbone interact. energy: -2.143 local terms energy: -340.422192 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -74.433 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -85.491 Dist. restrs. and SS energy: 18.328 (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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1050.705680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.705680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.488821 (E_RNA) where: Base-Base interactions energy: -738.213 where: short stacking energy: -315.931 Base-Backbone interact. energy: -2.048 local terms energy: -332.228105 where: bonds (distance) C4'-P energy: -81.170 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -72.293 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -80.117 Dist. restrs. and SS energy: 21.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1631.511725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.511725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.212672 (E_RNA) where: Base-Base interactions energy: -1141.024 where: short stacking energy: -465.489 Base-Backbone interact. energy: -1.776 local terms energy: -490.412911 where: bonds (distance) C4'-P energy: -88.903 bonds (distance) P-C4' energy: -91.987 flat angles C4'-P-C4' energy: -101.260 flat angles P-C4'-P energy: -70.912 tors. eta vs tors. theta energy: -137.351 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1612.614985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.614985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.878527 (E_RNA) where: Base-Base interactions energy: -1151.333 where: short stacking energy: -480.903 Base-Backbone interact. energy: -1.317 local terms energy: -461.228891 where: bonds (distance) C4'-P energy: -78.751 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -96.607 flat angles P-C4'-P energy: -70.928 tors. eta vs tors. theta energy: -139.466 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1570.135874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.135874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.068916 (E_RNA) where: Base-Base interactions energy: -1117.291 where: short stacking energy: -447.916 Base-Backbone interact. energy: 4.558 local terms energy: -458.336197 where: bonds (distance) C4'-P energy: -76.821 bonds (distance) P-C4' energy: -93.658 flat angles C4'-P-C4' energy: -92.427 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -133.680 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1508.843631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.843631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.973489 (E_RNA) where: Base-Base interactions energy: -1075.330 where: short stacking energy: -438.095 Base-Backbone interact. energy: -1.135 local terms energy: -433.508787 where: bonds (distance) C4'-P energy: -75.033 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -89.629 flat angles P-C4'-P energy: -75.948 tors. eta vs tors. theta energy: -123.548 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1450.497003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.497003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.014339 (E_RNA) where: Base-Base interactions energy: -1046.544 where: short stacking energy: -421.841 Base-Backbone interact. energy: 6.339 local terms energy: -413.809660 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -85.563 flat angles P-C4'-P energy: -60.252 tors. eta vs tors. theta energy: -132.380 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: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1400.280184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.280184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.998091 (E_RNA) where: Base-Base interactions energy: -990.841 where: short stacking energy: -430.232 Base-Backbone interact. energy: -2.004 local terms energy: -414.153467 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -86.544 flat angles P-C4'-P energy: -64.861 tors. eta vs tors. theta energy: -126.403 Dist. restrs. and SS energy: 6.718 (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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1361.794491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.794491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.233777 (E_RNA) where: Base-Base interactions energy: -966.283 where: short stacking energy: -384.652 Base-Backbone interact. energy: -1.378 local terms energy: -396.572925 where: bonds (distance) C4'-P energy: -76.253 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -82.269 flat angles P-C4'-P energy: -62.675 tors. eta vs tors. theta energy: -108.076 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: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1225.845077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.845077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.498806 (E_RNA) where: Base-Base interactions energy: -871.313 where: short stacking energy: -365.714 Base-Backbone interact. energy: -0.368 local terms energy: -365.817253 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -101.320 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1142.913069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.913069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.711919 (E_RNA) where: Base-Base interactions energy: -827.412 where: short stacking energy: -330.214 Base-Backbone interact. energy: -0.302 local terms energy: -333.998034 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -86.277 Dist. restrs. and SS energy: 18.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1093.774071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.774071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.318381 (E_RNA) where: Base-Base interactions energy: -786.764 where: short stacking energy: -319.715 Base-Backbone interact. energy: -1.115 local terms energy: -329.439266 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: 23.544 (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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1624.862776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.862776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.504978 (E_RNA) where: Base-Base interactions energy: -1150.181 where: short stacking energy: -489.798 Base-Backbone interact. energy: -2.148 local terms energy: -473.175895 where: bonds (distance) C4'-P energy: -77.272 bonds (distance) P-C4' energy: -81.932 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -70.198 tors. eta vs tors. theta energy: -148.287 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1605.666809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.666809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.652363 (E_RNA) where: Base-Base interactions energy: -1142.731 where: short stacking energy: -493.207 Base-Backbone interact. energy: 1.961 local terms energy: -465.882572 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -84.176 flat angles C4'-P-C4' energy: -94.274 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -137.243 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1560.470407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.470407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.529157 (E_RNA) where: Base-Base interactions energy: -1116.329 where: short stacking energy: -483.162 Base-Backbone interact. energy: 4.831 local terms energy: -450.030913 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -86.785 flat angles C4'-P-C4' energy: -90.818 flat angles P-C4'-P energy: -60.061 tors. eta vs tors. theta energy: -140.072 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1504.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.794329 (E_RNA) where: Base-Base interactions energy: -1069.978 where: short stacking energy: -438.008 Base-Backbone interact. energy: 1.498 local terms energy: -437.314901 where: bonds (distance) C4'-P energy: -86.253 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -90.863 flat angles P-C4'-P energy: -58.185 tors. eta vs tors. theta energy: -130.134 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: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1472.606785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.606785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.490100 (E_RNA) where: Base-Base interactions energy: -1057.430 where: short stacking energy: -438.365 Base-Backbone interact. energy: 4.449 local terms energy: -422.509232 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -75.836 flat angles C4'-P-C4' energy: -85.781 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -135.142 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: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1363.941435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.941435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.730467 (E_RNA) where: Base-Base interactions energy: -992.557 where: short stacking energy: -394.107 Base-Backbone interact. energy: -2.425 local terms energy: -371.749263 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -105.641 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1357.599991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.599991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.520240 (E_RNA) where: Base-Base interactions energy: -961.823 where: short stacking energy: -384.816 Base-Backbone interact. energy: 1.458 local terms energy: -400.154861 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -85.054 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -118.844 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1243.387860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.387860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.530229 (E_RNA) where: Base-Base interactions energy: -896.099 where: short stacking energy: -337.142 Base-Backbone interact. energy: -0.380 local terms energy: -357.050694 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -101.142 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1127.681157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.681157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.825603 (E_RNA) where: Base-Base interactions energy: -799.819 where: short stacking energy: -319.840 Base-Backbone interact. energy: -0.693 local terms energy: -345.313419 where: bonds (distance) C4'-P energy: -81.700 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -87.017 Dist. restrs. and SS energy: 18.144 (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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1088.270357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.270357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.572093 (E_RNA) where: Base-Base interactions energy: -785.728 where: short stacking energy: -329.691 Base-Backbone interact. energy: -1.564 local terms energy: -320.279376 where: bonds (distance) C4'-P energy: -63.625 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -86.836 Dist. restrs. and SS energy: 19.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1631.191627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.191627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.674412 (E_RNA) where: Base-Base interactions energy: -1149.095 where: short stacking energy: -481.926 Base-Backbone interact. energy: -1.993 local terms energy: -480.586928 where: bonds (distance) C4'-P energy: -79.542 bonds (distance) P-C4' energy: -88.038 flat angles C4'-P-C4' energy: -99.345 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -137.628 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1575.405088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.405088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.209332 (E_RNA) where: Base-Base interactions energy: -1134.500 where: short stacking energy: -473.645 Base-Backbone interact. energy: -0.744 local terms energy: -440.965007 where: bonds (distance) C4'-P energy: -77.830 bonds (distance) P-C4' energy: -77.444 flat angles C4'-P-C4' energy: -84.839 flat angles P-C4'-P energy: -67.243 tors. eta vs tors. theta energy: -133.609 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1544.691079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.691079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.478025 (E_RNA) where: Base-Base interactions energy: -1113.155 where: short stacking energy: -452.339 Base-Backbone interact. energy: 6.867 local terms energy: -439.189873 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -94.176 flat angles P-C4'-P energy: -68.587 tors. eta vs tors. theta energy: -133.479 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1484.820153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.820153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.815609 (E_RNA) where: Base-Base interactions energy: -1076.406 where: short stacking energy: -424.904 Base-Backbone interact. energy: 3.893 local terms energy: -414.302805 where: bonds (distance) C4'-P energy: -68.612 bonds (distance) P-C4' energy: -86.760 flat angles C4'-P-C4' energy: -86.680 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -115.356 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1423.387080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.387080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.875870 (E_RNA) where: Base-Base interactions energy: -1026.446 where: short stacking energy: -432.561 Base-Backbone interact. energy: -1.983 local terms energy: -398.446256 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -78.126 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -115.563 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1393.913802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.913802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.513840 (E_RNA) where: Base-Base interactions energy: -989.176 where: short stacking energy: -410.256 Base-Backbone interact. energy: -1.392 local terms energy: -405.945708 where: bonds (distance) C4'-P energy: -67.559 bonds (distance) P-C4' energy: -78.030 flat angles C4'-P-C4' energy: -87.732 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -117.405 Dist. restrs. and SS energy: 2.600 (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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1404.115137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.115137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.361798 (E_RNA) where: Base-Base interactions energy: -1018.884 where: short stacking energy: -420.630 Base-Backbone interact. energy: 3.232 local terms energy: -391.710279 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -84.153 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -113.927 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1246.894193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.894193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.088063 (E_RNA) where: Base-Base interactions energy: -894.210 where: short stacking energy: -358.919 Base-Backbone interact. energy: -0.912 local terms energy: -360.966016 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -74.706 flat angles C4'-P-C4' energy: -88.011 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -87.346 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1139.318303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.318303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.582661 (E_RNA) where: Base-Base interactions energy: -811.005 where: short stacking energy: -357.682 Base-Backbone interact. energy: 0.453 local terms energy: -347.031091 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -82.457 Dist. restrs. and SS energy: 18.264 (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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1082.085423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.085423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.191149 (E_RNA) where: Base-Base interactions energy: -814.687 where: short stacking energy: -344.230 Base-Backbone interact. energy: 5.739 local terms energy: -297.243073 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -84.061 Dist. restrs. and SS energy: 24.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1612.041973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.041973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.847669 (E_RNA) where: Base-Base interactions energy: -1148.610 where: short stacking energy: -476.222 Base-Backbone interact. energy: -1.319 local terms energy: -462.918676 where: bonds (distance) C4'-P energy: -69.962 bonds (distance) P-C4' energy: -82.960 flat angles C4'-P-C4' energy: -104.970 flat angles P-C4'-P energy: -61.313 tors. eta vs tors. theta energy: -143.714 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1582.873232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.873232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.689044 (E_RNA) where: Base-Base interactions energy: -1122.644 where: short stacking energy: -456.437 Base-Backbone interact. energy: -1.853 local terms energy: -459.192799 where: bonds (distance) C4'-P energy: -86.509 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -94.513 flat angles P-C4'-P energy: -67.653 tors. eta vs tors. theta energy: -140.526 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1543.045776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.045776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.622196 (E_RNA) where: Base-Base interactions energy: -1088.434 where: short stacking energy: -453.134 Base-Backbone interact. energy: 5.689 local terms energy: -461.877826 where: bonds (distance) C4'-P energy: -79.298 bonds (distance) P-C4' energy: -83.192 flat angles C4'-P-C4' energy: -99.283 flat angles P-C4'-P energy: -64.696 tors. eta vs tors. theta energy: -135.409 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1502.624795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.624795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.459079 (E_RNA) where: Base-Base interactions energy: -1069.432 where: short stacking energy: -432.383 Base-Backbone interact. energy: 4.961 local terms energy: -438.987805 where: bonds (distance) C4'-P energy: -78.659 bonds (distance) P-C4' energy: -79.219 flat angles C4'-P-C4' energy: -92.553 flat angles P-C4'-P energy: -67.641 tors. eta vs tors. theta energy: -120.916 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1438.659732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.659732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.241846 (E_RNA) where: Base-Base interactions energy: -1013.843 where: short stacking energy: -416.818 Base-Backbone interact. energy: 0.017 local terms energy: -427.415775 where: bonds (distance) C4'-P energy: -78.478 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -93.126 flat angles P-C4'-P energy: -59.391 tors. eta vs tors. theta energy: -119.405 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1387.334978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.299351 (E_RNA) where: Base-Base interactions energy: -995.127 where: short stacking energy: -393.384 Base-Backbone interact. energy: 0.314 local terms energy: -399.486249 where: bonds (distance) C4'-P energy: -76.367 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -82.753 flat angles P-C4'-P energy: -63.960 tors. eta vs tors. theta energy: -105.306 Dist. restrs. and SS energy: 6.964 (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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1366.800669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.800669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.060666 (E_RNA) where: Base-Base interactions energy: -982.553 where: short stacking energy: -408.131 Base-Backbone interact. energy: -0.551 local terms energy: -388.957057 where: bonds (distance) C4'-P energy: -72.777 bonds (distance) P-C4' energy: -79.146 flat angles C4'-P-C4' energy: -77.541 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -113.264 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: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1232.329706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.329706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.411841 (E_RNA) where: Base-Base interactions energy: -888.126 where: short stacking energy: -333.713 Base-Backbone interact. energy: -0.576 local terms energy: -350.710318 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -91.105 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1147.852745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.852745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.899327 (E_RNA) where: Base-Base interactions energy: -818.022 where: short stacking energy: -321.231 Base-Backbone interact. energy: -1.598 local terms energy: -359.279248 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -61.549 tors. eta vs tors. theta energy: -87.749 Dist. restrs. and SS energy: 31.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1076.270256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.270256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.107986 (E_RNA) where: Base-Base interactions energy: -786.519 where: short stacking energy: -325.836 Base-Backbone interact. energy: -2.293 local terms energy: -305.296337 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -83.153 Dist. restrs. and SS energy: 17.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1608.173441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.173441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.471705 (E_RNA) where: Base-Base interactions energy: -1127.750 where: short stacking energy: -483.472 Base-Backbone interact. energy: 0.198 local terms energy: -481.919438 where: bonds (distance) C4'-P energy: -87.635 bonds (distance) P-C4' energy: -84.096 flat angles C4'-P-C4' energy: -97.333 flat angles P-C4'-P energy: -66.904 tors. eta vs tors. theta energy: -145.952 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1600.205493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.205493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.508145 (E_RNA) where: Base-Base interactions energy: -1152.267 where: short stacking energy: -481.983 Base-Backbone interact. energy: -1.146 local terms energy: -448.095191 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -79.136 flat angles C4'-P-C4' energy: -91.430 flat angles P-C4'-P energy: -67.861 tors. eta vs tors. theta energy: -138.926 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1555.189386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.189386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.227328 (E_RNA) where: Base-Base interactions energy: -1099.887 where: short stacking energy: -464.424 Base-Backbone interact. energy: 4.172 local terms energy: -460.512364 where: bonds (distance) C4'-P energy: -83.953 bonds (distance) P-C4' energy: -80.957 flat angles C4'-P-C4' energy: -86.755 flat angles P-C4'-P energy: -65.654 tors. eta vs tors. theta energy: -143.193 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1513.318656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.318656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.277808 (E_RNA) where: Base-Base interactions energy: -1088.928 where: short stacking energy: -422.418 Base-Backbone interact. energy: -0.737 local terms energy: -424.612525 where: bonds (distance) C4'-P energy: -76.026 bonds (distance) P-C4' energy: -81.119 flat angles C4'-P-C4' energy: -91.021 flat angles P-C4'-P energy: -61.224 tors. eta vs tors. theta energy: -115.222 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1447.037860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.037860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.749473 (E_RNA) where: Base-Base interactions energy: -1021.723 where: short stacking energy: -428.279 Base-Backbone interact. energy: -0.916 local terms energy: -427.111094 where: bonds (distance) C4'-P energy: -78.486 bonds (distance) P-C4' energy: -78.717 flat angles C4'-P-C4' energy: -85.999 flat angles P-C4'-P energy: -61.277 tors. eta vs tors. theta energy: -122.632 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1410.115050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.115050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.274679 (E_RNA) where: Base-Base interactions energy: -990.951 where: short stacking energy: -385.017 Base-Backbone interact. energy: 1.541 local terms energy: -422.864456 where: bonds (distance) C4'-P energy: -82.180 bonds (distance) P-C4' energy: -89.809 flat angles C4'-P-C4' energy: -82.431 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1341.522402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.522402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.164388 (E_RNA) where: Base-Base interactions energy: -979.750 where: short stacking energy: -383.512 Base-Backbone interact. energy: -1.124 local terms energy: -368.290282 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -70.858 flat angles C4'-P-C4' energy: -79.185 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -102.367 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1241.176978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.176978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.958915 (E_RNA) where: Base-Base interactions energy: -893.069 where: short stacking energy: -355.906 Base-Backbone interact. energy: -0.944 local terms energy: -355.945971 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -86.431 flat angles P-C4'-P energy: -52.533 tors. eta vs tors. theta energy: -94.662 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1136.147925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.147925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.346860 (E_RNA) where: Base-Base interactions energy: -800.192 where: short stacking energy: -319.472 Base-Backbone interact. energy: -0.521 local terms energy: -353.633718 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -76.587 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -90.440 Dist. restrs. and SS energy: 18.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1103.959699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.959699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.528101 (E_RNA) where: Base-Base interactions energy: -779.501 where: short stacking energy: -322.425 Base-Backbone interact. energy: -3.168 local terms energy: -343.859513 where: bonds (distance) C4'-P energy: -73.097 bonds (distance) P-C4' energy: -73.156 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -77.939 Dist. restrs. and SS energy: 22.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1628.421050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.421050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.981327 (E_RNA) where: Base-Base interactions energy: -1134.278 where: short stacking energy: -479.174 Base-Backbone interact. energy: -0.885 local terms energy: -494.818084 where: bonds (distance) C4'-P energy: -88.582 bonds (distance) P-C4' energy: -90.327 flat angles C4'-P-C4' energy: -103.273 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -148.402 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1606.585095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.585095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.899569 (E_RNA) where: Base-Base interactions energy: -1139.118 where: short stacking energy: -470.566 Base-Backbone interact. energy: -2.888 local terms energy: -465.892993 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -85.082 flat angles C4'-P-C4' energy: -102.983 flat angles P-C4'-P energy: -64.118 tors. eta vs tors. theta energy: -138.607 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1542.169568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.169568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.557822 (E_RNA) where: Base-Base interactions energy: -1105.014 where: short stacking energy: -449.922 Base-Backbone interact. energy: 6.770 local terms energy: -445.314355 where: bonds (distance) C4'-P energy: -82.018 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -94.328 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -137.928 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1513.048677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.048677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.834807 (E_RNA) where: Base-Base interactions energy: -1109.427 where: short stacking energy: -444.139 Base-Backbone interact. energy: -4.068 local terms energy: -400.339395 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -87.926 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -118.961 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: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1413.787676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.787676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.519449 (E_RNA) where: Base-Base interactions energy: -1013.291 where: short stacking energy: -411.796 Base-Backbone interact. energy: 5.327 local terms energy: -413.556261 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -80.791 flat angles C4'-P-C4' energy: -86.996 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -125.035 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1369.790321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.790321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.223446 (E_RNA) where: Base-Base interactions energy: -966.531 where: short stacking energy: -392.355 Base-Backbone interact. energy: -1.351 local terms energy: -411.342041 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -73.737 flat angles C4'-P-C4' energy: -92.840 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -125.106 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1344.409135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.409135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.830376 (E_RNA) where: Base-Base interactions energy: -982.994 where: short stacking energy: -380.114 Base-Backbone interact. energy: -1.230 local terms energy: -362.606196 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -71.042 flat angles C4'-P-C4' energy: -81.606 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -104.780 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1190.564178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.564178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.685615 (E_RNA) where: Base-Base interactions energy: -876.835 where: short stacking energy: -355.952 Base-Backbone interact. energy: 1.773 local terms energy: -328.623535 where: bonds (distance) C4'-P energy: -67.627 bonds (distance) P-C4' energy: -60.701 flat angles C4'-P-C4' energy: -70.711 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -90.330 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1193.608407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.608407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.506470 (E_RNA) where: Base-Base interactions energy: -842.446 where: short stacking energy: -330.978 Base-Backbone interact. energy: 0.085 local terms energy: -362.145535 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -80.402 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -92.245 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1081.339202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.339202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.884589 (E_RNA) where: Base-Base interactions energy: -768.119 where: short stacking energy: -329.814 Base-Backbone interact. energy: -2.847 local terms energy: -334.919109 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -94.156 Dist. restrs. and SS energy: 24.545 (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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1622.974082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.974082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.480860 (E_RNA) where: Base-Base interactions energy: -1147.719 where: short stacking energy: -489.008 Base-Backbone interact. energy: -2.738 local terms energy: -474.023338 where: bonds (distance) C4'-P energy: -88.662 bonds (distance) P-C4' energy: -79.768 flat angles C4'-P-C4' energy: -96.126 flat angles P-C4'-P energy: -69.952 tors. eta vs tors. theta energy: -139.516 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1595.132261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.132261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.827610 (E_RNA) where: Base-Base interactions energy: -1157.261 where: short stacking energy: -480.100 Base-Backbone interact. energy: 0.060 local terms energy: -439.627366 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -81.941 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -143.647 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1573.027490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.027490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.616054 (E_RNA) where: Base-Base interactions energy: -1122.063 where: short stacking energy: -457.796 Base-Backbone interact. energy: 10.702 local terms energy: -462.255687 where: bonds (distance) C4'-P energy: -69.237 bonds (distance) P-C4' energy: -83.734 flat angles C4'-P-C4' energy: -100.183 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -140.851 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1469.928270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.928270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.649649 (E_RNA) where: Base-Base interactions energy: -1063.068 where: short stacking energy: -428.307 Base-Backbone interact. energy: -2.753 local terms energy: -404.828157 where: bonds (distance) C4'-P energy: -77.110 bonds (distance) P-C4' energy: -65.869 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -60.347 tors. eta vs tors. theta energy: -120.224 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1448.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.746780 (E_RNA) where: Base-Base interactions energy: -1016.824 where: short stacking energy: -411.928 Base-Backbone interact. energy: 4.601 local terms energy: -440.523593 where: bonds (distance) C4'-P energy: -80.852 bonds (distance) P-C4' energy: -75.735 flat angles C4'-P-C4' energy: -92.596 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -126.343 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1409.761574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.761574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.376488 (E_RNA) where: Base-Base interactions energy: -985.716 where: short stacking energy: -417.407 Base-Backbone interact. energy: -3.184 local terms energy: -425.476427 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -86.717 flat angles C4'-P-C4' energy: -88.154 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -119.087 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1396.332280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.332280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.441895 (E_RNA) where: Base-Base interactions energy: -997.729 where: short stacking energy: -396.996 Base-Backbone interact. energy: -1.365 local terms energy: -400.348501 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -86.972 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -120.075 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: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1206.857986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.857986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.011364 (E_RNA) where: Base-Base interactions energy: -869.138 where: short stacking energy: -343.172 Base-Backbone interact. energy: 4.997 local terms energy: -354.870029 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -80.520 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -98.249 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1183.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.621406 (E_RNA) where: Base-Base interactions energy: -838.499 where: short stacking energy: -342.795 Base-Backbone interact. energy: 0.901 local terms energy: -361.023339 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -81.146 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -49.477 tors. eta vs tors. theta energy: -86.988 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1116.962232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.962232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.701235 (E_RNA) where: Base-Base interactions energy: -796.691 where: short stacking energy: -333.934 Base-Backbone interact. energy: 0.209 local terms energy: -339.218955 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -51.824 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: 18.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1629.473036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.473036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.008389 (E_RNA) where: Base-Base interactions energy: -1155.028 where: short stacking energy: -480.905 Base-Backbone interact. energy: -1.029 local terms energy: -473.951605 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -81.644 flat angles C4'-P-C4' energy: -99.957 flat angles P-C4'-P energy: -66.857 tors. eta vs tors. theta energy: -142.430 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1620.467038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.467038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.314969 (E_RNA) where: Base-Base interactions energy: -1164.527 where: short stacking energy: -480.077 Base-Backbone interact. energy: 0.789 local terms energy: -457.577226 where: bonds (distance) C4'-P energy: -83.318 bonds (distance) P-C4' energy: -78.142 flat angles C4'-P-C4' energy: -88.498 flat angles P-C4'-P energy: -66.099 tors. eta vs tors. theta energy: -141.521 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1565.106964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.106964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.500984 (E_RNA) where: Base-Base interactions energy: -1118.953 where: short stacking energy: -463.570 Base-Backbone interact. energy: 4.477 local terms energy: -452.024212 where: bonds (distance) C4'-P energy: -68.004 bonds (distance) P-C4' energy: -81.355 flat angles C4'-P-C4' energy: -96.832 flat angles P-C4'-P energy: -61.442 tors. eta vs tors. theta energy: -144.391 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1496.028875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.028875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.407276 (E_RNA) where: Base-Base interactions energy: -1078.361 where: short stacking energy: -437.171 Base-Backbone interact. energy: -3.250 local terms energy: -415.796634 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -97.256 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -125.219 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1453.378433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.378433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.846452 (E_RNA) where: Base-Base interactions energy: -1035.310 where: short stacking energy: -430.225 Base-Backbone interact. energy: 1.173 local terms energy: -424.709192 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -86.661 flat angles C4'-P-C4' energy: -91.877 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -128.089 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1379.485125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.485125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.510777 (E_RNA) where: Base-Base interactions energy: -985.152 where: short stacking energy: -404.989 Base-Backbone interact. energy: -3.362 local terms energy: -393.997456 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -84.067 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -124.829 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1379.375425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.375425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.049325 (E_RNA) where: Base-Base interactions energy: -981.719 where: short stacking energy: -387.356 Base-Backbone interact. energy: -1.323 local terms energy: -400.007651 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -67.410 flat angles C4'-P-C4' energy: -85.392 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -119.373 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1215.860288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.172765 (E_RNA) where: Base-Base interactions energy: -883.278 where: short stacking energy: -351.153 Base-Backbone interact. energy: -2.800 local terms energy: -340.095019 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -69.021 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -94.995 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1189.101465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.101465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.349979 (E_RNA) where: Base-Base interactions energy: -845.859 where: short stacking energy: -339.970 Base-Backbone interact. energy: 6.997 local terms energy: -371.488411 where: bonds (distance) C4'-P energy: -67.160 bonds (distance) P-C4' energy: -89.013 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -60.292 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 21.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1080.604424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.604424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.223356 (E_RNA) where: Base-Base interactions energy: -787.107 where: short stacking energy: -324.144 Base-Backbone interact. energy: 1.434 local terms energy: -322.549943 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -76.223 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: 27.619 (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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1636.434482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.434482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.294625 (E_RNA) where: Base-Base interactions energy: -1147.427 where: short stacking energy: -487.662 Base-Backbone interact. energy: -1.007 local terms energy: -488.860108 where: bonds (distance) C4'-P energy: -73.838 bonds (distance) P-C4' energy: -87.962 flat angles C4'-P-C4' energy: -105.906 flat angles P-C4'-P energy: -71.953 tors. eta vs tors. theta energy: -149.201 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1607.453548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.453548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.039386 (E_RNA) where: Base-Base interactions energy: -1144.333 where: short stacking energy: -494.177 Base-Backbone interact. energy: -0.726 local terms energy: -462.981036 where: bonds (distance) C4'-P energy: -73.670 bonds (distance) P-C4' energy: -79.249 flat angles C4'-P-C4' energy: -94.407 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -146.277 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: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1569.375676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.375676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.731597 (E_RNA) where: Base-Base interactions energy: -1130.413 where: short stacking energy: -475.659 Base-Backbone interact. energy: 4.921 local terms energy: -444.240044 where: bonds (distance) C4'-P energy: -75.528 bonds (distance) P-C4' energy: -82.403 flat angles C4'-P-C4' energy: -87.903 flat angles P-C4'-P energy: -56.006 tors. eta vs tors. theta energy: -142.400 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1497.836491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.836491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.893858 (E_RNA) where: Base-Base interactions energy: -1080.794 where: short stacking energy: -426.831 Base-Backbone interact. energy: -4.180 local terms energy: -413.920012 where: bonds (distance) C4'-P energy: -75.205 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -92.170 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -111.439 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1430.383012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.383012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.466035 (E_RNA) where: Base-Base interactions energy: -1020.188 where: short stacking energy: -432.660 Base-Backbone interact. energy: 0.963 local terms energy: -414.241542 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -86.741 flat angles C4'-P-C4' energy: -84.703 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -112.873 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1418.411185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.411185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.378453 (E_RNA) where: Base-Base interactions energy: -1008.925 where: short stacking energy: -408.645 Base-Backbone interact. energy: -2.147 local terms energy: -410.306704 where: bonds (distance) C4'-P energy: -69.678 bonds (distance) P-C4' energy: -83.840 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -119.166 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1351.231170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.231170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.367331 (E_RNA) where: Base-Base interactions energy: -968.299 where: short stacking energy: -407.247 Base-Backbone interact. energy: -1.938 local terms energy: -384.129915 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -79.228 flat angles C4'-P-C4' energy: -82.337 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -112.370 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1232.080860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.080860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.049027 (E_RNA) where: Base-Base interactions energy: -891.642 where: short stacking energy: -350.598 Base-Backbone interact. energy: 1.885 local terms energy: -354.291732 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -96.763 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1175.017273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.017273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.972657 (E_RNA) where: Base-Base interactions energy: -834.066 where: short stacking energy: -334.660 Base-Backbone interact. energy: 4.808 local terms energy: -370.715021 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -89.091 flat angles P-C4'-P energy: -65.989 tors. eta vs tors. theta energy: -99.799 Dist. restrs. and SS energy: 24.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1110.053783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.429635 (E_RNA) where: Base-Base interactions energy: -803.311 where: short stacking energy: -350.684 Base-Backbone interact. energy: -0.869 local terms energy: -326.250280 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -66.820 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -98.647 Dist. restrs. and SS energy: 20.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1644.237886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.237886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.118175 (E_RNA) where: Base-Base interactions energy: -1153.198 where: short stacking energy: -498.531 Base-Backbone interact. energy: 0.818 local terms energy: -492.738752 where: bonds (distance) C4'-P energy: -88.320 bonds (distance) P-C4' energy: -94.848 flat angles C4'-P-C4' energy: -94.362 flat angles P-C4'-P energy: -72.781 tors. eta vs tors. theta energy: -142.428 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1606.379739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.379739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.243189 (E_RNA) where: Base-Base interactions energy: -1131.141 where: short stacking energy: -469.144 Base-Backbone interact. energy: 5.113 local terms energy: -481.214931 where: bonds (distance) C4'-P energy: -83.805 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -101.494 flat angles P-C4'-P energy: -74.060 tors. eta vs tors. theta energy: -148.533 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: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1552.546504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.546504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.112319 (E_RNA) where: Base-Base interactions energy: -1108.545 where: short stacking energy: -455.517 Base-Backbone interact. energy: 3.442 local terms energy: -449.008615 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -74.771 flat angles C4'-P-C4' energy: -96.093 flat angles P-C4'-P energy: -62.347 tors. eta vs tors. theta energy: -134.991 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1496.341628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.341628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.415392 (E_RNA) where: Base-Base interactions energy: -1087.313 where: short stacking energy: -425.668 Base-Backbone interact. energy: 4.236 local terms energy: -414.338144 where: bonds (distance) C4'-P energy: -75.958 bonds (distance) P-C4' energy: -74.233 flat angles C4'-P-C4' energy: -92.443 flat angles P-C4'-P energy: -59.567 tors. eta vs tors. theta energy: -112.137 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1422.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.541650 (E_RNA) where: Base-Base interactions energy: -1030.682 where: short stacking energy: -416.024 Base-Backbone interact. energy: -1.107 local terms energy: -394.752695 where: bonds (distance) C4'-P energy: -71.694 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -73.148 flat angles P-C4'-P energy: -57.024 tors. eta vs tors. theta energy: -121.482 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1420.700479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.700479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.463505 (E_RNA) where: Base-Base interactions energy: -1019.505 where: short stacking energy: -418.999 Base-Backbone interact. energy: -0.343 local terms energy: -403.615462 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -86.201 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -120.154 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: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1364.667704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.667704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.990356 (E_RNA) where: Base-Base interactions energy: -988.729 where: short stacking energy: -403.958 Base-Backbone interact. energy: -1.047 local terms energy: -379.214508 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -84.582 flat angles P-C4'-P energy: -59.060 tors. eta vs tors. theta energy: -113.977 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: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1208.522619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.522619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.259222 (E_RNA) where: Base-Base interactions energy: -869.642 where: short stacking energy: -351.861 Base-Backbone interact. energy: -3.013 local terms energy: -351.604841 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -73.830 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -89.329 Dist. restrs. and SS energy: 15.737 (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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1189.279232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.279232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.671356 (E_RNA) where: Base-Base interactions energy: -849.516 where: short stacking energy: -365.609 Base-Backbone interact. energy: -1.645 local terms energy: -351.510616 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -80.169 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: 13.392 (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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1116.002955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.002955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.087634 (E_RNA) where: Base-Base interactions energy: -805.955 where: short stacking energy: -350.251 Base-Backbone interact. energy: -1.648 local terms energy: -331.484225 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -72.674 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -96.725 Dist. restrs. and SS energy: 23.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1645.502894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.502894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.866552 (E_RNA) where: Base-Base interactions energy: -1158.965 where: short stacking energy: -474.061 Base-Backbone interact. energy: -2.333 local terms energy: -484.568230 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -85.942 flat angles C4'-P-C4' energy: -100.612 flat angles P-C4'-P energy: -70.965 tors. eta vs tors. theta energy: -140.484 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1603.804339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.958871 (E_RNA) where: Base-Base interactions energy: -1134.583 where: short stacking energy: -454.206 Base-Backbone interact. energy: 5.464 local terms energy: -475.840000 where: bonds (distance) C4'-P energy: -89.236 bonds (distance) P-C4' energy: -86.353 flat angles C4'-P-C4' energy: -99.498 flat angles P-C4'-P energy: -62.856 tors. eta vs tors. theta energy: -137.897 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: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1555.121760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.121760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.995099 (E_RNA) where: Base-Base interactions energy: -1117.446 where: short stacking energy: -461.066 Base-Backbone interact. energy: -3.293 local terms energy: -435.255474 where: bonds (distance) C4'-P energy: -76.447 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -99.010 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -133.301 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1488.966675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.966675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.087008 (E_RNA) where: Base-Base interactions energy: -1066.312 where: short stacking energy: -427.481 Base-Backbone interact. energy: 0.041 local terms energy: -423.816795 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -85.562 flat angles C4'-P-C4' energy: -95.187 flat angles P-C4'-P energy: -67.951 tors. eta vs tors. theta energy: -113.523 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1447.982596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.982596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.137590 (E_RNA) where: Base-Base interactions energy: -1026.175 where: short stacking energy: -425.613 Base-Backbone interact. energy: 2.936 local terms energy: -431.898284 where: bonds (distance) C4'-P energy: -82.808 bonds (distance) P-C4' energy: -74.253 flat angles C4'-P-C4' energy: -91.275 flat angles P-C4'-P energy: -59.196 tors. eta vs tors. theta energy: -124.367 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1388.745275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.745275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.386145 (E_RNA) where: Base-Base interactions energy: -981.567 where: short stacking energy: -400.364 Base-Backbone interact. energy: -2.162 local terms energy: -409.657771 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -91.770 flat angles P-C4'-P energy: -54.670 tors. eta vs tors. theta energy: -120.706 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: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1351.370338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.370338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.738039 (E_RNA) where: Base-Base interactions energy: -962.705 where: short stacking energy: -393.841 Base-Backbone interact. energy: 1.549 local terms energy: -392.582940 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -90.494 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -53.391 tors. eta vs tors. theta energy: -115.718 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1218.574914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.574914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.573095 (E_RNA) where: Base-Base interactions energy: -863.310 where: short stacking energy: -360.315 Base-Backbone interact. energy: -2.515 local terms energy: -365.747996 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -88.579 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 12.998 (S_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: 480 Temperature: 1.300000 Total energy: -1124.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.064218 (E_RNA) where: Base-Base interactions energy: -804.837 where: short stacking energy: -331.380 Base-Backbone interact. energy: -1.081 local terms energy: -329.146763 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -92.403 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1170.201158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.201158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.471914 (E_RNA) where: Base-Base interactions energy: -830.151 where: short stacking energy: -335.905 Base-Backbone interact. energy: -1.389 local terms energy: -349.931828 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -88.379 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -84.561 Dist. restrs. and SS energy: 11.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1640.892306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.892306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.611586 (E_RNA) where: Base-Base interactions energy: -1163.528 where: short stacking energy: -477.373 Base-Backbone interact. energy: -1.047 local terms energy: -477.036059 where: bonds (distance) C4'-P energy: -86.355 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -100.338 flat angles P-C4'-P energy: -71.884 tors. eta vs tors. theta energy: -143.330 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1594.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.606952 (E_RNA) where: Base-Base interactions energy: -1132.777 where: short stacking energy: -473.728 Base-Backbone interact. energy: 4.963 local terms energy: -467.793005 where: bonds (distance) C4'-P energy: -87.590 bonds (distance) P-C4' energy: -79.418 flat angles C4'-P-C4' energy: -91.182 flat angles P-C4'-P energy: -67.817 tors. eta vs tors. theta energy: -141.785 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1569.962862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.962862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.918761 (E_RNA) where: Base-Base interactions energy: -1098.157 where: short stacking energy: -450.683 Base-Backbone interact. energy: 0.902 local terms energy: -473.664200 where: bonds (distance) C4'-P energy: -79.459 bonds (distance) P-C4' energy: -84.264 flat angles C4'-P-C4' energy: -103.734 flat angles P-C4'-P energy: -63.252 tors. eta vs tors. theta energy: -142.956 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1481.861649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.861649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.961108 (E_RNA) where: Base-Base interactions energy: -1065.913 where: short stacking energy: -422.110 Base-Backbone interact. energy: -0.117 local terms energy: -416.931736 where: bonds (distance) C4'-P energy: -83.528 bonds (distance) P-C4' energy: -78.105 flat angles C4'-P-C4' energy: -94.571 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -106.658 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1391.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.816625 (E_RNA) where: Base-Base interactions energy: -977.185 where: short stacking energy: -392.374 Base-Backbone interact. energy: 2.941 local terms energy: -421.572835 where: bonds (distance) C4'-P energy: -80.756 bonds (distance) P-C4' energy: -80.174 flat angles C4'-P-C4' energy: -83.068 flat angles P-C4'-P energy: -62.506 tors. eta vs tors. theta energy: -115.069 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1427.961160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.961160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.768698 (E_RNA) where: Base-Base interactions energy: -1016.994 where: short stacking energy: -429.624 Base-Backbone interact. energy: -1.467 local terms energy: -411.307801 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -76.772 flat angles C4'-P-C4' energy: -91.132 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -121.905 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1351.066401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.066401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.077517 (E_RNA) where: Base-Base interactions energy: -958.670 where: short stacking energy: -413.412 Base-Backbone interact. energy: -1.743 local terms energy: -396.664482 where: bonds (distance) C4'-P energy: -81.586 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -83.748 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -112.619 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1222.796671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.796671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.797650 (E_RNA) where: Base-Base interactions energy: -881.604 where: short stacking energy: -350.190 Base-Backbone interact. energy: 1.828 local terms energy: -351.022349 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -78.525 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -88.684 Dist. restrs. and SS energy: 8.001 (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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1142.784462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.784462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.491843 (E_RNA) where: Base-Base interactions energy: -805.904 where: short stacking energy: -324.606 Base-Backbone interact. energy: -1.602 local terms energy: -353.985045 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -90.406 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -88.520 Dist. restrs. and SS energy: 18.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1129.895943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.895943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.938726 (E_RNA) where: Base-Base interactions energy: -819.352 where: short stacking energy: -334.415 Base-Backbone interact. energy: 1.103 local terms energy: -332.689759 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -79.485 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -88.269 Dist. restrs. and SS energy: 21.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1625.583137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.583137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.532072 (E_RNA) where: Base-Base interactions energy: -1156.122 where: short stacking energy: -480.508 Base-Backbone interact. energy: 0.545 local terms energy: -471.954904 where: bonds (distance) C4'-P energy: -77.062 bonds (distance) P-C4' energy: -88.591 flat angles C4'-P-C4' energy: -104.532 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -138.730 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1594.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.887127 (E_RNA) where: Base-Base interactions energy: -1111.976 where: short stacking energy: -459.668 Base-Backbone interact. energy: 3.645 local terms energy: -486.556255 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -85.123 flat angles C4'-P-C4' energy: -104.212 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -143.844 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1552.467299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.467299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.949495 (E_RNA) where: Base-Base interactions energy: -1109.913 where: short stacking energy: -464.318 Base-Backbone interact. energy: 0.703 local terms energy: -444.739438 where: bonds (distance) C4'-P energy: -69.755 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -100.288 flat angles P-C4'-P energy: -64.787 tors. eta vs tors. theta energy: -141.619 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1471.472635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.472635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.223467 (E_RNA) where: Base-Base interactions energy: -1047.221 where: short stacking energy: -424.920 Base-Backbone interact. energy: -0.016 local terms energy: -425.986790 where: bonds (distance) C4'-P energy: -80.925 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -92.206 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -111.882 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1416.432716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.432716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.258699 (E_RNA) where: Base-Base interactions energy: -1008.859 where: short stacking energy: -418.475 Base-Backbone interact. energy: -0.159 local terms energy: -410.241347 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -88.424 flat angles C4'-P-C4' energy: -97.025 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -115.564 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1393.904992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.904992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.702096 (E_RNA) where: Base-Base interactions energy: -996.421 where: short stacking energy: -406.929 Base-Backbone interact. energy: 0.899 local terms energy: -404.179833 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -70.570 flat angles C4'-P-C4' energy: -92.966 flat angles P-C4'-P energy: -64.411 tors. eta vs tors. theta energy: -116.140 Dist. restrs. and SS energy: 5.797 (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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1382.265008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.265008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.928722 (E_RNA) where: Base-Base interactions energy: -992.143 where: short stacking energy: -409.657 Base-Backbone interact. energy: -1.719 local terms energy: -392.066779 where: bonds (distance) C4'-P energy: -72.199 bonds (distance) P-C4' energy: -75.639 flat angles C4'-P-C4' energy: -86.412 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -116.812 Dist. restrs. and SS energy: 3.664 (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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1224.924454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.924454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.481778 (E_RNA) where: Base-Base interactions energy: -883.972 where: short stacking energy: -362.601 Base-Backbone interact. energy: 5.612 local terms energy: -364.121188 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -105.291 Dist. restrs. and SS energy: 17.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1151.319517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.319517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.267970 (E_RNA) where: Base-Base interactions energy: -842.729 where: short stacking energy: -341.950 Base-Backbone interact. energy: 4.087 local terms energy: -338.625470 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -85.803 Dist. restrs. and SS energy: 25.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1065.337851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.337851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.044558 (E_RNA) where: Base-Base interactions energy: -763.330 where: short stacking energy: -312.594 Base-Backbone interact. energy: 3.600 local terms energy: -338.314677 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -65.726 flat angles P-C4'-P energy: -54.989 tors. eta vs tors. theta energy: -90.938 Dist. restrs. and SS energy: 32.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1628.493661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.493661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.353145 (E_RNA) where: Base-Base interactions energy: -1151.447 where: short stacking energy: -468.672 Base-Backbone interact. energy: -1.507 local terms energy: -476.399507 where: bonds (distance) C4'-P energy: -90.305 bonds (distance) P-C4' energy: -77.270 flat angles C4'-P-C4' energy: -99.125 flat angles P-C4'-P energy: -71.914 tors. eta vs tors. theta energy: -137.785 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1617.804070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.804070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.001374 (E_RNA) where: Base-Base interactions energy: -1132.342 where: short stacking energy: -471.261 Base-Backbone interact. energy: -0.735 local terms energy: -485.924047 where: bonds (distance) C4'-P energy: -87.690 bonds (distance) P-C4' energy: -86.681 flat angles C4'-P-C4' energy: -96.654 flat angles P-C4'-P energy: -66.939 tors. eta vs tors. theta energy: -147.961 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: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1573.570564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.197594 (E_RNA) where: Base-Base interactions energy: -1124.602 where: short stacking energy: -463.468 Base-Backbone interact. energy: 5.166 local terms energy: -455.761849 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -79.937 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -67.757 tors. eta vs tors. theta energy: -143.772 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1478.185886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.185886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.228440 (E_RNA) where: Base-Base interactions energy: -1039.310 where: short stacking energy: -424.586 Base-Backbone interact. energy: 4.214 local terms energy: -445.132034 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -90.989 flat angles C4'-P-C4' energy: -90.005 flat angles P-C4'-P energy: -69.158 tors. eta vs tors. theta energy: -121.332 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1432.928745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.928745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.853889 (E_RNA) where: Base-Base interactions energy: -1010.653 where: short stacking energy: -425.636 Base-Backbone interact. energy: -0.673 local terms energy: -423.528180 where: bonds (distance) C4'-P energy: -79.797 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -62.533 tors. eta vs tors. theta energy: -117.883 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1410.625761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.625761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.612451 (E_RNA) where: Base-Base interactions energy: -1024.084 where: short stacking energy: -432.934 Base-Backbone interact. energy: 6.887 local terms energy: -402.415201 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -92.599 flat angles C4'-P-C4' energy: -86.864 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -118.131 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: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1351.597062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.597062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.736061 (E_RNA) where: Base-Base interactions energy: -988.050 where: short stacking energy: -386.709 Base-Backbone interact. energy: 7.327 local terms energy: -374.013197 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -89.619 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -102.355 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1212.787562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.787562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.421110 (E_RNA) where: Base-Base interactions energy: -873.405 where: short stacking energy: -361.053 Base-Backbone interact. energy: 1.439 local terms energy: -353.455894 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -76.144 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -92.310 Dist. restrs. and SS energy: 12.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1199.183156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.183156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.565872 (E_RNA) where: Base-Base interactions energy: -864.936 where: short stacking energy: -358.903 Base-Backbone interact. energy: 2.008 local terms energy: -354.638294 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -76.766 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -92.805 Dist. restrs. and SS energy: 18.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1068.459348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.459348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.076646 (E_RNA) where: Base-Base interactions energy: -757.576 where: short stacking energy: -288.448 Base-Backbone interact. energy: -2.619 local terms energy: -330.880896 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -77.739 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: 22.617 (S_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: -1628.548528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.548528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.420297 (E_RNA) where: Base-Base interactions energy: -1135.186 where: short stacking energy: -476.238 Base-Backbone interact. energy: -1.929 local terms energy: -492.305235 where: bonds (distance) C4'-P energy: -92.365 bonds (distance) P-C4' energy: -88.129 flat angles C4'-P-C4' energy: -95.292 flat angles P-C4'-P energy: -64.545 tors. eta vs tors. theta energy: -151.974 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1612.727154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.727154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.989093 (E_RNA) where: Base-Base interactions energy: -1166.259 where: short stacking energy: -500.769 Base-Backbone interact. energy: 0.458 local terms energy: -448.187971 where: bonds (distance) C4'-P energy: -68.081 bonds (distance) P-C4' energy: -81.886 flat angles C4'-P-C4' energy: -94.567 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -146.868 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1572.690653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.690653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.441484 (E_RNA) where: Base-Base interactions energy: -1134.733 where: short stacking energy: -477.077 Base-Backbone interact. energy: 5.417 local terms energy: -445.124698 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -79.528 flat angles C4'-P-C4' energy: -91.235 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -139.307 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1539.528290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.528290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.550199 (E_RNA) where: Base-Base interactions energy: -1100.693 where: short stacking energy: -444.738 Base-Backbone interact. energy: 5.269 local terms energy: -445.125346 where: bonds (distance) C4'-P energy: -85.066 bonds (distance) P-C4' energy: -80.721 flat angles C4'-P-C4' energy: -94.440 flat angles P-C4'-P energy: -58.309 tors. eta vs tors. theta energy: -126.590 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1439.969243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.969243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.700876 (E_RNA) where: Base-Base interactions energy: -1014.067 where: short stacking energy: -430.581 Base-Backbone interact. energy: 0.746 local terms energy: -434.379892 where: bonds (distance) C4'-P energy: -79.262 bonds (distance) P-C4' energy: -76.770 flat angles C4'-P-C4' energy: -87.575 flat angles P-C4'-P energy: -61.371 tors. eta vs tors. theta energy: -129.403 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1360.228068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.228068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.133243 (E_RNA) where: Base-Base interactions energy: -968.131 where: short stacking energy: -405.729 Base-Backbone interact. energy: 8.275 local terms energy: -404.277035 where: bonds (distance) C4'-P energy: -71.364 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -95.845 flat angles P-C4'-P energy: -57.899 tors. eta vs tors. theta energy: -107.367 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1344.465654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.465654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.068104 (E_RNA) where: Base-Base interactions energy: -960.027 where: short stacking energy: -400.648 Base-Backbone interact. energy: 0.418 local terms energy: -390.459141 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -72.608 flat angles C4'-P-C4' energy: -85.839 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -115.377 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1223.368606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.368606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.783592 (E_RNA) where: Base-Base interactions energy: -877.500 where: short stacking energy: -347.005 Base-Backbone interact. energy: -2.431 local terms energy: -354.852586 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -97.010 Dist. restrs. and SS energy: 11.415 (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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1193.337008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.337008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.205870 (E_RNA) where: Base-Base interactions energy: -839.245 where: short stacking energy: -344.595 Base-Backbone interact. energy: -0.689 local terms energy: -369.272008 where: bonds (distance) C4'-P energy: -80.346 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -81.430 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -98.114 Dist. restrs. and SS energy: 15.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1114.306612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.306612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.759155 (E_RNA) where: Base-Base interactions energy: -770.775 where: short stacking energy: -302.022 Base-Backbone interact. energy: -1.450 local terms energy: -363.534284 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -80.169 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -81.903 Dist. restrs. and SS energy: 21.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1615.671869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.671869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.727040 (E_RNA) where: Base-Base interactions energy: -1140.053 where: short stacking energy: -467.898 Base-Backbone interact. energy: -1.178 local terms energy: -475.495730 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -84.673 flat angles C4'-P-C4' energy: -103.758 flat angles P-C4'-P energy: -66.229 tors. eta vs tors. theta energy: -142.460 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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1614.829638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.829638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.947282 (E_RNA) where: Base-Base interactions energy: -1142.995 where: short stacking energy: -464.375 Base-Backbone interact. energy: -2.262 local terms energy: -471.690337 where: bonds (distance) C4'-P energy: -86.218 bonds (distance) P-C4' energy: -81.394 flat angles C4'-P-C4' energy: -91.195 flat angles P-C4'-P energy: -69.289 tors. eta vs tors. theta energy: -143.594 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1560.812212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.812212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.938702 (E_RNA) where: Base-Base interactions energy: -1101.136 where: short stacking energy: -463.847 Base-Backbone interact. energy: 4.321 local terms energy: -466.124450 where: bonds (distance) C4'-P energy: -78.209 bonds (distance) P-C4' energy: -86.200 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -65.648 tors. eta vs tors. theta energy: -140.467 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1502.627268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.627268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.783694 (E_RNA) where: Base-Base interactions energy: -1075.799 where: short stacking energy: -427.472 Base-Backbone interact. energy: 3.842 local terms energy: -431.826811 where: bonds (distance) C4'-P energy: -74.463 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -94.622 flat angles P-C4'-P energy: -64.542 tors. eta vs tors. theta energy: -118.424 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: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1434.448732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.448732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.859903 (E_RNA) where: Base-Base interactions energy: -1041.595 where: short stacking energy: -440.094 Base-Backbone interact. energy: 4.980 local terms energy: -404.245331 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -90.026 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -132.688 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1357.465270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.925018 (E_RNA) where: Base-Base interactions energy: -976.878 where: short stacking energy: -409.405 Base-Backbone interact. energy: 0.290 local terms energy: -384.336888 where: bonds (distance) C4'-P energy: -65.573 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -114.479 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1346.364785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.364785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.183118 (E_RNA) where: Base-Base interactions energy: -956.811 where: short stacking energy: -409.152 Base-Backbone interact. energy: 0.248 local terms energy: -394.619394 where: bonds (distance) C4'-P energy: -81.774 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -85.413 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -112.663 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: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1272.948598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.948598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.244328 (E_RNA) where: Base-Base interactions energy: -904.575 where: short stacking energy: -359.050 Base-Backbone interact. energy: 8.078 local terms energy: -384.748168 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -78.638 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -61.969 tors. eta vs tors. theta energy: -102.983 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1187.556404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.556404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.678774 (E_RNA) where: Base-Base interactions energy: -875.660 where: short stacking energy: -376.442 Base-Backbone interact. energy: -1.980 local terms energy: -330.038380 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -96.013 Dist. restrs. and SS energy: 20.122 (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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1058.684487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.684487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.368221 (E_RNA) where: Base-Base interactions energy: -769.579 where: short stacking energy: -311.579 Base-Backbone interact. energy: 5.380 local terms energy: -318.169676 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -66.631 flat angles P-C4'-P energy: -51.948 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: 23.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1621.220168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.220168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.306655 (E_RNA) where: Base-Base interactions energy: -1149.520 where: short stacking energy: -470.252 Base-Backbone interact. energy: -1.833 local terms energy: -470.953384 where: bonds (distance) C4'-P energy: -85.369 bonds (distance) P-C4' energy: -71.348 flat angles C4'-P-C4' energy: -98.789 flat angles P-C4'-P energy: -75.829 tors. eta vs tors. theta energy: -139.619 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1604.721864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.721864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.736112 (E_RNA) where: Base-Base interactions energy: -1125.672 where: short stacking energy: -471.903 Base-Backbone interact. energy: -2.236 local terms energy: -477.828808 where: bonds (distance) C4'-P energy: -82.669 bonds (distance) P-C4' energy: -85.889 flat angles C4'-P-C4' energy: -101.395 flat angles P-C4'-P energy: -67.023 tors. eta vs tors. theta energy: -140.852 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1565.103523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.103523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.183364 (E_RNA) where: Base-Base interactions energy: -1115.827 where: short stacking energy: -466.355 Base-Backbone interact. energy: 4.103 local terms energy: -454.459254 where: bonds (distance) C4'-P energy: -79.559 bonds (distance) P-C4' energy: -75.667 flat angles C4'-P-C4' energy: -93.171 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -143.327 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1500.437876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.437876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.138979 (E_RNA) where: Base-Base interactions energy: -1090.958 where: short stacking energy: -448.679 Base-Backbone interact. energy: -0.648 local terms energy: -410.532900 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -65.899 flat angles C4'-P-C4' energy: -83.247 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -125.996 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1434.164503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.164503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.811686 (E_RNA) where: Base-Base interactions energy: -1019.063 where: short stacking energy: -424.473 Base-Backbone interact. energy: -0.310 local terms energy: -419.439343 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -75.708 flat angles C4'-P-C4' energy: -92.143 flat angles P-C4'-P energy: -64.956 tors. eta vs tors. theta energy: -119.413 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1412.570705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.570705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.339497 (E_RNA) where: Base-Base interactions energy: -1005.545 where: short stacking energy: -424.232 Base-Backbone interact. energy: -2.540 local terms energy: -410.254739 where: bonds (distance) C4'-P energy: -65.398 bonds (distance) P-C4' energy: -75.083 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -124.820 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: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1297.806367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.806367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.266294 (E_RNA) where: Base-Base interactions energy: -907.037 where: short stacking energy: -383.090 Base-Backbone interact. energy: 6.711 local terms energy: -415.940021 where: bonds (distance) C4'-P energy: -86.475 bonds (distance) P-C4' energy: -82.901 flat angles C4'-P-C4' energy: -84.525 flat angles P-C4'-P energy: -62.402 tors. eta vs tors. theta energy: -99.637 Dist. restrs. and SS energy: 18.460 (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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1286.271737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.271737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.405330 (E_RNA) where: Base-Base interactions energy: -905.390 where: short stacking energy: -379.924 Base-Backbone interact. energy: -1.326 local terms energy: -387.689575 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -92.329 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -111.366 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: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1180.874560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.874560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.042139 (E_RNA) where: Base-Base interactions energy: -854.584 where: short stacking energy: -338.963 Base-Backbone interact. energy: 0.731 local terms energy: -350.189236 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -80.426 flat angles P-C4'-P energy: -58.578 tors. eta vs tors. theta energy: -87.216 Dist. restrs. and SS energy: 23.168 (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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1035.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.776275 (E_RNA) where: Base-Base interactions energy: -745.147 where: short stacking energy: -291.259 Base-Backbone interact. energy: -1.174 local terms energy: -320.454906 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -78.750 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -78.564 Dist. restrs. and SS energy: 31.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1625.540450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.540450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.406645 (E_RNA) where: Base-Base interactions energy: -1151.797 where: short stacking energy: -488.049 Base-Backbone interact. energy: -0.502 local terms energy: -474.107618 where: bonds (distance) C4'-P energy: -82.321 bonds (distance) P-C4' energy: -81.776 flat angles C4'-P-C4' energy: -91.446 flat angles P-C4'-P energy: -72.143 tors. eta vs tors. theta energy: -146.422 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1605.206385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.206385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.568517 (E_RNA) where: Base-Base interactions energy: -1126.268 where: short stacking energy: -467.810 Base-Backbone interact. energy: -3.513 local terms energy: -476.788047 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -81.749 flat angles C4'-P-C4' energy: -98.855 flat angles P-C4'-P energy: -70.848 tors. eta vs tors. theta energy: -141.251 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1566.957672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.957672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.430998 (E_RNA) where: Base-Base interactions energy: -1109.837 where: short stacking energy: -466.789 Base-Backbone interact. energy: 4.391 local terms energy: -462.985141 where: bonds (distance) C4'-P energy: -76.929 bonds (distance) P-C4' energy: -82.040 flat angles C4'-P-C4' energy: -97.891 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -145.344 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1491.830450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.830450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.890347 (E_RNA) where: Base-Base interactions energy: -1069.158 where: short stacking energy: -425.069 Base-Backbone interact. energy: 4.487 local terms energy: -428.219086 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -72.392 tors. eta vs tors. theta energy: -124.476 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: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1428.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.528596 (E_RNA) where: Base-Base interactions energy: -1006.872 where: short stacking energy: -404.478 Base-Backbone interact. energy: -0.529 local terms energy: -428.127753 where: bonds (distance) C4'-P energy: -78.418 bonds (distance) P-C4' energy: -76.404 flat angles C4'-P-C4' energy: -89.398 flat angles P-C4'-P energy: -63.050 tors. eta vs tors. theta energy: -120.858 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1368.506270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.506270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.864103 (E_RNA) where: Base-Base interactions energy: -983.277 where: short stacking energy: -390.414 Base-Backbone interact. energy: 7.148 local terms energy: -396.734931 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -111.915 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1260.612449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.612449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.072419 (E_RNA) where: Base-Base interactions energy: -898.619 where: short stacking energy: -353.893 Base-Backbone interact. energy: -1.100 local terms energy: -369.353345 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -81.087 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -56.549 tors. eta vs tors. theta energy: -97.942 Dist. restrs. and SS energy: 8.460 (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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1318.216997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.216997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.333474 (E_RNA) where: Base-Base interactions energy: -922.350 where: short stacking energy: -389.948 Base-Backbone interact. energy: 13.223 local terms energy: -416.206727 where: bonds (distance) C4'-P energy: -77.903 bonds (distance) P-C4' energy: -78.993 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -69.144 tors. eta vs tors. theta energy: -109.864 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1203.552959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.552959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.849928 (E_RNA) where: Base-Base interactions energy: -832.250 where: short stacking energy: -347.883 Base-Backbone interact. energy: -2.589 local terms energy: -386.010992 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -91.618 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -109.510 Dist. restrs. and SS energy: 17.297 (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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1054.478595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.478595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.371454 (E_RNA) where: Base-Base interactions energy: -783.029 where: short stacking energy: -317.908 Base-Backbone interact. energy: -1.270 local terms energy: -304.072882 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -83.537 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 33.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1639.914869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.914869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.256678 (E_RNA) where: Base-Base interactions energy: -1152.334 where: short stacking energy: -485.882 Base-Backbone interact. energy: -1.456 local terms energy: -487.467073 where: bonds (distance) C4'-P energy: -84.162 bonds (distance) P-C4' energy: -84.130 flat angles C4'-P-C4' energy: -100.700 flat angles P-C4'-P energy: -71.758 tors. eta vs tors. theta energy: -146.718 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1619.437982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.437982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.777363 (E_RNA) where: Base-Base interactions energy: -1158.367 where: short stacking energy: -487.153 Base-Backbone interact. energy: -1.319 local terms energy: -461.091988 where: bonds (distance) C4'-P energy: -81.050 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -99.338 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -142.068 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1566.948484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.948484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.403257 (E_RNA) where: Base-Base interactions energy: -1131.913 where: short stacking energy: -455.663 Base-Backbone interact. energy: 3.902 local terms energy: -439.392240 where: bonds (distance) C4'-P energy: -78.575 bonds (distance) P-C4' energy: -73.970 flat angles C4'-P-C4' energy: -96.768 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -140.126 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1491.539298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.539298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.338615 (E_RNA) where: Base-Base interactions energy: -1066.552 where: short stacking energy: -434.200 Base-Backbone interact. energy: 9.311 local terms energy: -436.097816 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -85.112 flat angles C4'-P-C4' energy: -91.298 flat angles P-C4'-P energy: -66.300 tors. eta vs tors. theta energy: -127.341 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1436.057081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.057081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.876070 (E_RNA) where: Base-Base interactions energy: -1020.474 where: short stacking energy: -410.936 Base-Backbone interact. energy: 3.509 local terms energy: -425.911753 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -83.472 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -120.787 Dist. restrs. and SS energy: 6.819 (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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1387.142651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.142651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.562960 (E_RNA) where: Base-Base interactions energy: -975.919 where: short stacking energy: -400.452 Base-Backbone interact. energy: -1.347 local terms energy: -414.297356 where: bonds (distance) C4'-P energy: -76.801 bonds (distance) P-C4' energy: -81.496 flat angles C4'-P-C4' energy: -86.360 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -119.840 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1325.351537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.351537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.029304 (E_RNA) where: Base-Base interactions energy: -946.013 where: short stacking energy: -379.886 Base-Backbone interact. energy: -0.035 local terms energy: -386.980883 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -89.382 flat angles C4'-P-C4' energy: -78.685 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -100.188 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1239.906001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.906001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.063214 (E_RNA) where: Base-Base interactions energy: -885.984 where: short stacking energy: -353.730 Base-Backbone interact. energy: 4.926 local terms energy: -375.005252 where: bonds (distance) C4'-P energy: -71.546 bonds (distance) P-C4' energy: -89.573 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -90.125 Dist. restrs. and SS energy: 16.157 (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: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1228.207205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.207205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.049377 (E_RNA) where: Base-Base interactions energy: -874.853 where: short stacking energy: -368.350 Base-Backbone interact. energy: -1.534 local terms energy: -362.662363 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -109.078 Dist. restrs. and SS energy: 10.842 (S_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: 488 Temperature: 1.350000 Total energy: -1090.416338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.416338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.779105 (E_RNA) where: Base-Base interactions energy: -778.204 where: short stacking energy: -310.469 Base-Backbone interact. energy: -1.051 local terms energy: -331.524117 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -86.476 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 20.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1640.587515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.587515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.492151 (E_RNA) where: Base-Base interactions energy: -1160.283 where: short stacking energy: -480.142 Base-Backbone interact. energy: -2.670 local terms energy: -478.538828 where: bonds (distance) C4'-P energy: -83.920 bonds (distance) P-C4' energy: -88.448 flat angles C4'-P-C4' energy: -94.710 flat angles P-C4'-P energy: -67.674 tors. eta vs tors. theta energy: -143.786 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1606.533369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.533369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.897462 (E_RNA) where: Base-Base interactions energy: -1124.784 where: short stacking energy: -468.076 Base-Backbone interact. energy: -1.194 local terms energy: -481.919605 where: bonds (distance) C4'-P energy: -81.937 bonds (distance) P-C4' energy: -85.534 flat angles C4'-P-C4' energy: -100.740 flat angles P-C4'-P energy: -69.276 tors. eta vs tors. theta energy: -144.432 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: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1573.412222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.412222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.868437 (E_RNA) where: Base-Base interactions energy: -1101.751 where: short stacking energy: -468.688 Base-Backbone interact. energy: 6.946 local terms energy: -480.063361 where: bonds (distance) C4'-P energy: -79.971 bonds (distance) P-C4' energy: -94.248 flat angles C4'-P-C4' energy: -100.194 flat angles P-C4'-P energy: -65.943 tors. eta vs tors. theta energy: -139.708 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1493.666665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.666665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.217184 (E_RNA) where: Base-Base interactions energy: -1081.277 where: short stacking energy: -432.795 Base-Backbone interact. energy: 10.257 local terms energy: -424.197349 where: bonds (distance) C4'-P energy: -73.230 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -92.533 flat angles P-C4'-P energy: -63.079 tors. eta vs tors. theta energy: -123.051 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1420.665251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.665251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.931685 (E_RNA) where: Base-Base interactions energy: -1008.541 where: short stacking energy: -438.350 Base-Backbone interact. energy: 8.780 local terms energy: -428.170930 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -78.091 flat angles C4'-P-C4' energy: -95.887 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -127.840 Dist. restrs. and SS energy: 7.266 (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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1390.031546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.031546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.907916 (E_RNA) where: Base-Base interactions energy: -977.260 where: short stacking energy: -398.154 Base-Backbone interact. energy: -0.781 local terms energy: -414.866871 where: bonds (distance) C4'-P energy: -74.884 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -88.827 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -120.790 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1345.741294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.741294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.428700 (E_RNA) where: Base-Base interactions energy: -964.594 where: short stacking energy: -405.821 Base-Backbone interact. energy: 1.452 local terms energy: -386.286674 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -90.126 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -104.463 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1262.061528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.061528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.170774 (E_RNA) where: Base-Base interactions energy: -894.147 where: short stacking energy: -346.485 Base-Backbone interact. energy: -0.432 local terms energy: -375.591486 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -75.764 flat angles C4'-P-C4' energy: -84.018 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -99.089 Dist. restrs. and SS energy: 8.109 (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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1212.760078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.760078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.195159 (E_RNA) where: Base-Base interactions energy: -864.599 where: short stacking energy: -361.897 Base-Backbone interact. energy: -3.067 local terms energy: -353.528753 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -78.746 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -92.791 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1102.851074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.851074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.942563 (E_RNA) where: Base-Base interactions energy: -758.893 where: short stacking energy: -306.166 Base-Backbone interact. energy: -2.400 local terms energy: -356.650001 where: bonds (distance) C4'-P energy: -71.418 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -79.563 Dist. restrs. and SS energy: 15.091 (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: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1636.749667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.749667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.592232 (E_RNA) where: Base-Base interactions energy: -1173.307 where: short stacking energy: -483.710 Base-Backbone interact. energy: -3.820 local terms energy: -460.464873 where: bonds (distance) C4'-P energy: -76.833 bonds (distance) P-C4' energy: -77.329 flat angles C4'-P-C4' energy: -92.563 flat angles P-C4'-P energy: -69.623 tors. eta vs tors. theta energy: -144.117 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1598.997525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.997525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.412555 (E_RNA) where: Base-Base interactions energy: -1133.947 where: short stacking energy: -476.043 Base-Backbone interact. energy: 0.071 local terms energy: -466.536476 where: bonds (distance) C4'-P energy: -88.448 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -102.522 flat angles P-C4'-P energy: -70.874 tors. eta vs tors. theta energy: -142.603 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: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1572.228065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.228065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.108970 (E_RNA) where: Base-Base interactions energy: -1104.344 where: short stacking energy: -464.015 Base-Backbone interact. energy: 7.857 local terms energy: -476.622220 where: bonds (distance) C4'-P energy: -86.196 bonds (distance) P-C4' energy: -75.502 flat angles C4'-P-C4' energy: -102.842 flat angles P-C4'-P energy: -66.237 tors. eta vs tors. theta energy: -145.846 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1499.836114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.836114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.966068 (E_RNA) where: Base-Base interactions energy: -1074.202 where: short stacking energy: -438.335 Base-Backbone interact. energy: 6.514 local terms energy: -434.277566 where: bonds (distance) C4'-P energy: -75.143 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -98.022 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -125.795 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1438.116282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.116282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.916816 (E_RNA) where: Base-Base interactions energy: -1016.528 where: short stacking energy: -408.806 Base-Backbone interact. energy: 5.199 local terms energy: -432.587468 where: bonds (distance) C4'-P energy: -77.495 bonds (distance) P-C4' energy: -79.707 flat angles C4'-P-C4' energy: -87.276 flat angles P-C4'-P energy: -56.456 tors. eta vs tors. theta energy: -131.654 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1362.238193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.238193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.147318 (E_RNA) where: Base-Base interactions energy: -986.064 where: short stacking energy: -393.432 Base-Backbone interact. energy: 0.223 local terms energy: -379.305642 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -82.119 flat angles P-C4'-P energy: -60.982 tors. eta vs tors. theta energy: -103.231 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1332.194421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.194421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.716848 (E_RNA) where: Base-Base interactions energy: -935.389 where: short stacking energy: -392.079 Base-Backbone interact. energy: 0.085 local terms energy: -402.412908 where: bonds (distance) C4'-P energy: -72.865 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -77.861 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: -116.757 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: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1263.817157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.817157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.709439 (E_RNA) where: Base-Base interactions energy: -900.273 where: short stacking energy: -370.792 Base-Backbone interact. energy: 0.455 local terms energy: -374.891166 where: bonds (distance) C4'-P energy: -66.181 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -58.172 tors. eta vs tors. theta energy: -106.028 Dist. restrs. and SS energy: 10.892 (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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1145.568275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.568275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.326538 (E_RNA) where: Base-Base interactions energy: -842.585 where: short stacking energy: -344.311 Base-Backbone interact. energy: 0.218 local terms energy: -314.959418 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1068.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.808579 (E_RNA) where: Base-Base interactions energy: -771.939 where: short stacking energy: -313.635 Base-Backbone interact. energy: -2.786 local terms energy: -321.083746 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -75.474 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -82.345 Dist. restrs. and SS energy: 27.588 (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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1644.084716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.084716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.913968 (E_RNA) where: Base-Base interactions energy: -1180.289 where: short stacking energy: -494.963 Base-Backbone interact. energy: -0.118 local terms energy: -464.506814 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -88.706 flat angles C4'-P-C4' energy: -102.969 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -142.231 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1604.807214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.807214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.451655 (E_RNA) where: Base-Base interactions energy: -1134.472 where: short stacking energy: -466.254 Base-Backbone interact. energy: -0.812 local terms energy: -471.167911 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -72.577 flat angles C4'-P-C4' energy: -99.192 flat angles P-C4'-P energy: -64.504 tors. eta vs tors. theta energy: -149.463 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: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1561.153791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.153791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.365124 (E_RNA) where: Base-Base interactions energy: -1117.254 where: short stacking energy: -467.154 Base-Backbone interact. energy: 4.033 local terms energy: -450.144415 where: bonds (distance) C4'-P energy: -79.097 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -84.672 flat angles P-C4'-P energy: -66.911 tors. eta vs tors. theta energy: -137.396 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: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1499.649679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.649679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.248111 (E_RNA) where: Base-Base interactions energy: -1071.979 where: short stacking energy: -426.310 Base-Backbone interact. energy: -1.066 local terms energy: -428.203031 where: bonds (distance) C4'-P energy: -75.238 bonds (distance) P-C4' energy: -82.771 flat angles C4'-P-C4' energy: -94.249 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -120.653 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1410.741351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.741351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.328904 (E_RNA) where: Base-Base interactions energy: -998.939 where: short stacking energy: -433.671 Base-Backbone interact. energy: -0.939 local terms energy: -417.450644 where: bonds (distance) C4'-P energy: -76.431 bonds (distance) P-C4' energy: -76.639 flat angles C4'-P-C4' energy: -89.951 flat angles P-C4'-P energy: -60.048 tors. eta vs tors. theta energy: -114.381 Dist. restrs. and SS energy: 6.588 (S_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: 491 Temperature: 1.150000 Total energy: -1406.767854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.767854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.535803 (E_RNA) where: Base-Base interactions energy: -996.687 where: short stacking energy: -403.394 Base-Backbone interact. energy: -1.338 local terms energy: -411.510744 where: bonds (distance) C4'-P energy: -76.111 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -118.269 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: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1338.130052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.130052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.141554 (E_RNA) where: Base-Base interactions energy: -953.916 where: short stacking energy: -385.247 Base-Backbone interact. energy: 2.753 local terms energy: -390.978847 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -75.700 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -60.250 tors. eta vs tors. theta energy: -117.972 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1315.601804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.601804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.674027 (E_RNA) where: Base-Base interactions energy: -913.407 where: short stacking energy: -384.757 Base-Backbone interact. energy: -1.013 local terms energy: -405.254019 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -63.136 tors. eta vs tors. theta energy: -108.050 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1171.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.148579 (E_RNA) where: Base-Base interactions energy: -851.769 where: short stacking energy: -362.673 Base-Backbone interact. energy: 3.159 local terms energy: -334.538453 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -100.398 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1058.541436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.541436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.117195 (E_RNA) where: Base-Base interactions energy: -786.065 where: short stacking energy: -308.248 Base-Backbone interact. energy: 0.910 local terms energy: -299.962068 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: 26.576 (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: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1651.511446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.511446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.209773 (E_RNA) where: Base-Base interactions energy: -1172.010 where: short stacking energy: -468.951 Base-Backbone interact. energy: -0.246 local terms energy: -479.953717 where: bonds (distance) C4'-P energy: -88.384 bonds (distance) P-C4' energy: -85.155 flat angles C4'-P-C4' energy: -96.602 flat angles P-C4'-P energy: -68.393 tors. eta vs tors. theta energy: -141.420 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: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1612.763319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.763319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.627649 (E_RNA) where: Base-Base interactions energy: -1137.339 where: short stacking energy: -493.338 Base-Backbone interact. energy: -1.007 local terms energy: -476.282222 where: bonds (distance) C4'-P energy: -76.622 bonds (distance) P-C4' energy: -82.525 flat angles C4'-P-C4' energy: -102.910 flat angles P-C4'-P energy: -67.383 tors. eta vs tors. theta energy: -146.841 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1553.635569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.635569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.624878 (E_RNA) where: Base-Base interactions energy: -1093.059 where: short stacking energy: -457.561 Base-Backbone interact. energy: -1.342 local terms energy: -461.223991 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -102.386 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -140.383 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1511.784232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.784232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.839597 (E_RNA) where: Base-Base interactions energy: -1071.725 where: short stacking energy: -423.870 Base-Backbone interact. energy: -0.269 local terms energy: -441.846191 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -80.819 flat angles C4'-P-C4' energy: -99.140 flat angles P-C4'-P energy: -66.292 tors. eta vs tors. theta energy: -125.233 Dist. restrs. and SS energy: 2.055 (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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1459.402738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.402738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.130440 (E_RNA) where: Base-Base interactions energy: -1032.609 where: short stacking energy: -409.568 Base-Backbone interact. energy: -2.232 local terms energy: -429.289323 where: bonds (distance) C4'-P energy: -80.038 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -93.385 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -120.264 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1400.733595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.733595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.005050 (E_RNA) where: Base-Base interactions energy: -985.748 where: short stacking energy: -393.775 Base-Backbone interact. energy: -1.205 local terms energy: -419.052169 where: bonds (distance) C4'-P energy: -77.290 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -67.801 tors. eta vs tors. theta energy: -114.694 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1311.519401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.519401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.711237 (E_RNA) where: Base-Base interactions energy: -940.036 where: short stacking energy: -371.083 Base-Backbone interact. energy: 7.439 local terms energy: -381.114144 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -94.952 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -97.853 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: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1273.086912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.086912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.325869 (E_RNA) where: Base-Base interactions energy: -906.728 where: short stacking energy: -361.480 Base-Backbone interact. energy: -1.865 local terms energy: -373.732536 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -83.103 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -109.320 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1203.743152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.743152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.632677 (E_RNA) where: Base-Base interactions energy: -849.935 where: short stacking energy: -344.610 Base-Backbone interact. energy: 2.417 local terms energy: -364.114268 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -85.290 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -96.909 Dist. restrs. and SS energy: 7.890 (S_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: 492 Temperature: 1.350000 Total energy: -1080.862650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.862650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.566864 (E_RNA) where: Base-Base interactions energy: -777.092 where: short stacking energy: -318.682 Base-Backbone interact. energy: -1.651 local terms energy: -326.823684 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -80.879 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 24.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1633.410829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.410829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.424714 (E_RNA) where: Base-Base interactions energy: -1159.043 where: short stacking energy: -487.303 Base-Backbone interact. energy: -1.667 local terms energy: -473.714029 where: bonds (distance) C4'-P energy: -84.896 bonds (distance) P-C4' energy: -82.983 flat angles C4'-P-C4' energy: -95.135 flat angles P-C4'-P energy: -70.115 tors. eta vs tors. theta energy: -140.585 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1619.495658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.495658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.452895 (E_RNA) where: Base-Base interactions energy: -1157.862 where: short stacking energy: -484.061 Base-Backbone interact. energy: -1.010 local terms energy: -461.581351 where: bonds (distance) C4'-P energy: -73.418 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -100.337 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -141.069 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1564.794739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.794739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.677626 (E_RNA) where: Base-Base interactions energy: -1115.828 where: short stacking energy: -452.434 Base-Backbone interact. energy: -2.318 local terms energy: -447.531974 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -84.091 flat angles C4'-P-C4' energy: -92.162 flat angles P-C4'-P energy: -67.373 tors. eta vs tors. theta energy: -141.548 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1505.884543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.884543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.213181 (E_RNA) where: Base-Base interactions energy: -1052.747 where: short stacking energy: -432.667 Base-Backbone interact. energy: 0.083 local terms energy: -454.549737 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -82.103 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -68.333 tors. eta vs tors. theta energy: -129.045 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1450.558144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.558144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.354498 (E_RNA) where: Base-Base interactions energy: -1040.495 where: short stacking energy: -427.699 Base-Backbone interact. energy: 4.993 local terms energy: -416.852685 where: bonds (distance) C4'-P energy: -71.526 bonds (distance) P-C4' energy: -68.043 flat angles C4'-P-C4' energy: -96.099 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -119.728 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: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1395.113496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.113496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.155364 (E_RNA) where: Base-Base interactions energy: -1001.513 where: short stacking energy: -401.124 Base-Backbone interact. energy: 2.640 local terms energy: -398.281831 where: bonds (distance) C4'-P energy: -78.389 bonds (distance) P-C4' energy: -79.781 flat angles C4'-P-C4' energy: -87.251 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -109.170 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1371.529590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.529590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.941491 (E_RNA) where: Base-Base interactions energy: -979.025 where: short stacking energy: -413.538 Base-Backbone interact. energy: -1.350 local terms energy: -398.565552 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -65.200 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -125.200 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1314.503263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.503263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.995615 (E_RNA) where: Base-Base interactions energy: -935.123 where: short stacking energy: -377.717 Base-Backbone interact. energy: 7.713 local terms energy: -391.585641 where: bonds (distance) C4'-P energy: -74.026 bonds (distance) P-C4' energy: -83.623 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -109.888 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1187.081485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.081485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.550658 (E_RNA) where: Base-Base interactions energy: -859.530 where: short stacking energy: -351.247 Base-Backbone interact. energy: 1.620 local terms energy: -344.640444 where: bonds (distance) C4'-P energy: -80.329 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -90.256 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1115.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.543263 (E_RNA) where: Base-Base interactions energy: -780.637 where: short stacking energy: -337.967 Base-Backbone interact. energy: -2.589 local terms energy: -353.317696 where: bonds (distance) C4'-P energy: -65.824 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -95.573 Dist. restrs. and SS energy: 20.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1646.580223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.580223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.398161 (E_RNA) where: Base-Base interactions energy: -1164.978 where: short stacking energy: -481.525 Base-Backbone interact. energy: -2.953 local terms energy: -479.466830 where: bonds (distance) C4'-P energy: -78.794 bonds (distance) P-C4' energy: -90.639 flat angles C4'-P-C4' energy: -98.669 flat angles P-C4'-P energy: -72.398 tors. eta vs tors. theta energy: -138.967 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1610.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.970011 (E_RNA) where: Base-Base interactions energy: -1142.978 where: short stacking energy: -470.237 Base-Backbone interact. energy: -1.597 local terms energy: -466.395286 where: bonds (distance) C4'-P energy: -79.526 bonds (distance) P-C4' energy: -77.875 flat angles C4'-P-C4' energy: -92.116 flat angles P-C4'-P energy: -74.592 tors. eta vs tors. theta energy: -142.285 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1556.591607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.591607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.173110 (E_RNA) where: Base-Base interactions energy: -1117.135 where: short stacking energy: -465.426 Base-Backbone interact. energy: 2.253 local terms energy: -443.290956 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -87.182 flat angles C4'-P-C4' energy: -88.652 flat angles P-C4'-P energy: -65.863 tors. eta vs tors. theta energy: -134.031 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1495.284401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.284401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.530588 (E_RNA) where: Base-Base interactions energy: -1058.017 where: short stacking energy: -433.948 Base-Backbone interact. energy: 0.323 local terms energy: -438.836687 where: bonds (distance) C4'-P energy: -78.392 bonds (distance) P-C4' energy: -79.539 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -67.208 tors. eta vs tors. theta energy: -119.799 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1474.223347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.223347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.037150 (E_RNA) where: Base-Base interactions energy: -1061.874 where: short stacking energy: -435.732 Base-Backbone interact. energy: -1.233 local terms energy: -411.930442 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -76.127 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -71.903 tors. eta vs tors. theta energy: -118.499 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1402.485975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.485975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.999819 (E_RNA) where: Base-Base interactions energy: -999.241 where: short stacking energy: -403.543 Base-Backbone interact. energy: 0.257 local terms energy: -406.015300 where: bonds (distance) C4'-P energy: -86.633 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -85.115 flat angles P-C4'-P energy: -62.237 tors. eta vs tors. theta energy: -108.472 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: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1376.869332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.869332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.925687 (E_RNA) where: Base-Base interactions energy: -999.875 where: short stacking energy: -384.244 Base-Backbone interact. energy: 4.996 local terms energy: -383.046855 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -81.602 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -109.282 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: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1307.941157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.941157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.137016 (E_RNA) where: Base-Base interactions energy: -947.885 where: short stacking energy: -378.952 Base-Backbone interact. energy: 2.420 local terms energy: -369.672459 where: bonds (distance) C4'-P energy: -59.717 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -93.273 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -107.417 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1149.010696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.010696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.179890 (E_RNA) where: Base-Base interactions energy: -820.549 where: short stacking energy: -332.409 Base-Backbone interact. energy: -1.824 local terms energy: -351.806702 where: bonds (distance) C4'-P energy: -70.599 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -82.171 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: 25.169 (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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1159.726601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.726601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.133884 (E_RNA) where: Base-Base interactions energy: -835.082 where: short stacking energy: -336.493 Base-Backbone interact. energy: 1.926 local terms energy: -340.977432 where: bonds (distance) C4'-P energy: -69.971 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -90.892 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1631.104255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.104255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.253004 (E_RNA) where: Base-Base interactions energy: -1163.940 where: short stacking energy: -445.759 Base-Backbone interact. energy: -2.841 local terms energy: -465.471988 where: bonds (distance) C4'-P energy: -83.239 bonds (distance) P-C4' energy: -87.900 flat angles C4'-P-C4' energy: -97.418 flat angles P-C4'-P energy: -64.877 tors. eta vs tors. theta energy: -132.038 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1620.816915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.816915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.103212 (E_RNA) where: Base-Base interactions energy: -1146.355 where: short stacking energy: -459.042 Base-Backbone interact. energy: -1.861 local terms energy: -473.887240 where: bonds (distance) C4'-P energy: -86.935 bonds (distance) P-C4' energy: -85.056 flat angles C4'-P-C4' energy: -96.555 flat angles P-C4'-P energy: -60.558 tors. eta vs tors. theta energy: -144.784 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: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1568.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.378780 (E_RNA) where: Base-Base interactions energy: -1115.204 where: short stacking energy: -460.240 Base-Backbone interact. energy: 2.033 local terms energy: -456.207699 where: bonds (distance) C4'-P energy: -78.028 bonds (distance) P-C4' energy: -80.095 flat angles C4'-P-C4' energy: -93.340 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -139.052 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1503.507607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.507607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.568309 (E_RNA) where: Base-Base interactions energy: -1068.163 where: short stacking energy: -451.431 Base-Backbone interact. energy: 4.435 local terms energy: -440.839788 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -80.440 flat angles C4'-P-C4' energy: -88.011 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -134.694 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1446.930431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.930431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.958199 (E_RNA) where: Base-Base interactions energy: -1015.205 where: short stacking energy: -419.668 Base-Backbone interact. energy: 0.464 local terms energy: -434.217467 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -81.065 flat angles C4'-P-C4' energy: -92.141 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -115.462 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1427.647237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.647237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.902789 (E_RNA) where: Base-Base interactions energy: -1017.536 where: short stacking energy: -416.560 Base-Backbone interact. energy: 9.758 local terms energy: -421.124461 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -83.479 flat angles C4'-P-C4' energy: -89.434 flat angles P-C4'-P energy: -70.098 tors. eta vs tors. theta energy: -116.654 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: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1343.708063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.708063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.912016 (E_RNA) where: Base-Base interactions energy: -942.980 where: short stacking energy: -378.054 Base-Backbone interact. energy: 0.253 local terms energy: -403.184954 where: bonds (distance) C4'-P energy: -72.067 bonds (distance) P-C4' energy: -83.322 flat angles C4'-P-C4' energy: -81.226 flat angles P-C4'-P energy: -59.993 tors. eta vs tors. theta energy: -106.577 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: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1330.188854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.188854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.243505 (E_RNA) where: Base-Base interactions energy: -955.033 where: short stacking energy: -378.496 Base-Backbone interact. energy: -0.985 local terms energy: -380.225084 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -54.289 tors. eta vs tors. theta energy: -112.234 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1155.859513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.859513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.855884 (E_RNA) where: Base-Base interactions energy: -844.202 where: short stacking energy: -332.134 Base-Backbone interact. energy: 2.778 local terms energy: -329.431564 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -80.248 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 14.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1103.050963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.050963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.052449 (E_RNA) where: Base-Base interactions energy: -792.822 where: short stacking energy: -314.811 Base-Backbone interact. energy: -2.677 local terms energy: -315.553906 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -68.947 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1613.621476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.777169 (E_RNA) where: Base-Base interactions energy: -1148.682 where: short stacking energy: -470.412 Base-Backbone interact. energy: -0.738 local terms energy: -465.357468 where: bonds (distance) C4'-P energy: -77.973 bonds (distance) P-C4' energy: -89.706 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -65.249 tors. eta vs tors. theta energy: -147.265 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: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1614.136695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.136695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.002843 (E_RNA) where: Base-Base interactions energy: -1157.444 where: short stacking energy: -477.501 Base-Backbone interact. energy: 0.133 local terms energy: -457.691920 where: bonds (distance) C4'-P energy: -85.946 bonds (distance) P-C4' energy: -77.783 flat angles C4'-P-C4' energy: -94.552 flat angles P-C4'-P energy: -63.470 tors. eta vs tors. theta energy: -135.941 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1574.739224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.739224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.906960 (E_RNA) where: Base-Base interactions energy: -1114.417 where: short stacking energy: -470.321 Base-Backbone interact. energy: 0.717 local terms energy: -462.206118 where: bonds (distance) C4'-P energy: -77.952 bonds (distance) P-C4' energy: -80.238 flat angles C4'-P-C4' energy: -91.922 flat angles P-C4'-P energy: -64.474 tors. eta vs tors. theta energy: -147.619 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1493.397592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.397592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.508926 (E_RNA) where: Base-Base interactions energy: -1078.058 where: short stacking energy: -436.819 Base-Backbone interact. energy: 3.645 local terms energy: -421.095928 where: bonds (distance) C4'-P energy: -77.743 bonds (distance) P-C4' energy: -78.901 flat angles C4'-P-C4' energy: -85.277 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -128.219 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1485.146795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.146795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.650743 (E_RNA) where: Base-Base interactions energy: -1077.190 where: short stacking energy: -447.492 Base-Backbone interact. energy: -1.449 local terms energy: -408.011606 where: bonds (distance) C4'-P energy: -71.881 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -91.172 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -120.529 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1389.412537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.412537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.102408 (E_RNA) where: Base-Base interactions energy: -989.091 where: short stacking energy: -403.013 Base-Backbone interact. energy: -1.032 local terms energy: -401.979820 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -83.448 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -56.954 tors. eta vs tors. theta energy: -116.367 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1342.299935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.299935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.552119 (E_RNA) where: Base-Base interactions energy: -962.530 where: short stacking energy: -380.870 Base-Backbone interact. energy: 8.847 local terms energy: -393.868674 where: bonds (distance) C4'-P energy: -68.413 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -91.519 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -103.059 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1327.614896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.614896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.932174 (E_RNA) where: Base-Base interactions energy: -944.544 where: short stacking energy: -383.845 Base-Backbone interact. energy: -0.169 local terms energy: -390.219688 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -78.087 flat angles C4'-P-C4' energy: -87.103 flat angles P-C4'-P energy: -52.876 tors. eta vs tors. theta energy: -111.319 Dist. restrs. and SS energy: 7.317 (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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1170.335830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.335830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.823942 (E_RNA) where: Base-Base interactions energy: -857.417 where: short stacking energy: -346.826 Base-Backbone interact. energy: 1.211 local terms energy: -323.618184 where: bonds (distance) C4'-P energy: -72.335 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -90.781 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1102.965319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.965319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.187619 (E_RNA) where: Base-Base interactions energy: -819.583 where: short stacking energy: -331.205 Base-Backbone interact. energy: -1.403 local terms energy: -306.201640 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -80.393 Dist. restrs. and SS energy: 24.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1636.169202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.169202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.720524 (E_RNA) where: Base-Base interactions energy: -1165.736 where: short stacking energy: -471.078 Base-Backbone interact. energy: 3.194 local terms energy: -475.178842 where: bonds (distance) C4'-P energy: -72.411 bonds (distance) P-C4' energy: -97.389 flat angles C4'-P-C4' energy: -97.715 flat angles P-C4'-P energy: -69.477 tors. eta vs tors. theta energy: -138.187 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1610.926808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.926808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.425391 (E_RNA) where: Base-Base interactions energy: -1130.265 where: short stacking energy: -462.804 Base-Backbone interact. energy: -1.395 local terms energy: -480.765696 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -82.477 flat angles C4'-P-C4' energy: -106.838 flat angles P-C4'-P energy: -65.282 tors. eta vs tors. theta energy: -146.310 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1552.355170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.355170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.010366 (E_RNA) where: Base-Base interactions energy: -1095.632 where: short stacking energy: -459.245 Base-Backbone interact. energy: 1.222 local terms energy: -459.599820 where: bonds (distance) C4'-P energy: -77.905 bonds (distance) P-C4' energy: -82.653 flat angles C4'-P-C4' energy: -96.335 flat angles P-C4'-P energy: -63.316 tors. eta vs tors. theta energy: -139.391 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1510.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.304924 (E_RNA) where: Base-Base interactions energy: -1080.023 where: short stacking energy: -440.778 Base-Backbone interact. energy: 3.335 local terms energy: -436.617379 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -81.889 flat angles C4'-P-C4' energy: -90.047 flat angles P-C4'-P energy: -68.575 tors. eta vs tors. theta energy: -124.035 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: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1449.283864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.283864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.303565 (E_RNA) where: Base-Base interactions energy: -1034.804 where: short stacking energy: -425.231 Base-Backbone interact. energy: -0.483 local terms energy: -415.016346 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -82.361 flat angles C4'-P-C4' energy: -94.978 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -105.395 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: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1400.629225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.629225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.610961 (E_RNA) where: Base-Base interactions energy: -973.208 where: short stacking energy: -396.133 Base-Backbone interact. energy: -1.868 local terms energy: -428.534127 where: bonds (distance) C4'-P energy: -80.884 bonds (distance) P-C4' energy: -78.123 flat angles C4'-P-C4' energy: -98.684 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -116.704 Dist. restrs. and SS energy: 2.982 (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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1351.310603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.310603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.575708 (E_RNA) where: Base-Base interactions energy: -970.316 where: short stacking energy: -372.221 Base-Backbone interact. energy: 4.687 local terms energy: -389.946578 where: bonds (distance) C4'-P energy: -81.534 bonds (distance) P-C4' energy: -67.524 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -59.078 tors. eta vs tors. theta energy: -100.371 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1339.282810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.282810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.259390 (E_RNA) where: Base-Base interactions energy: -970.858 where: short stacking energy: -392.242 Base-Backbone interact. energy: 0.873 local terms energy: -375.274944 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -106.758 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1119.638458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.638458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.033881 (E_RNA) where: Base-Base interactions energy: -795.648 where: short stacking energy: -325.070 Base-Backbone interact. energy: 7.008 local terms energy: -353.393589 where: bonds (distance) C4'-P energy: -62.973 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -70.695 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -96.743 Dist. restrs. and SS energy: 22.395 (S_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: 497 Temperature: 1.350000 Total energy: -1104.784175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.784175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.818905 (E_RNA) where: Base-Base interactions energy: -792.825 where: short stacking energy: -310.173 Base-Backbone interact. energy: 6.500 local terms energy: -337.493677 where: bonds (distance) C4'-P energy: -76.153 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -77.348 Dist. restrs. and SS energy: 19.035 (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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1626.737452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.737452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.787880 (E_RNA) where: Base-Base interactions energy: -1137.558 where: short stacking energy: -478.984 Base-Backbone interact. energy: -2.688 local terms energy: -487.542152 where: bonds (distance) C4'-P energy: -99.914 bonds (distance) P-C4' energy: -85.021 flat angles C4'-P-C4' energy: -92.616 flat angles P-C4'-P energy: -69.449 tors. eta vs tors. theta energy: -140.543 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1621.831970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.831970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.881306 (E_RNA) where: Base-Base interactions energy: -1162.215 where: short stacking energy: -481.349 Base-Backbone interact. energy: -1.643 local terms energy: -459.023899 where: bonds (distance) C4'-P energy: -77.057 bonds (distance) P-C4' energy: -85.406 flat angles C4'-P-C4' energy: -98.415 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -138.621 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: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1593.105914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.105914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.397803 (E_RNA) where: Base-Base interactions energy: -1142.021 where: short stacking energy: -470.990 Base-Backbone interact. energy: -1.752 local terms energy: -450.624746 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -77.875 flat angles C4'-P-C4' energy: -100.780 flat angles P-C4'-P energy: -60.733 tors. eta vs tors. theta energy: -144.322 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1497.412384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.412384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.431500 (E_RNA) where: Base-Base interactions energy: -1054.456 where: short stacking energy: -441.937 Base-Backbone interact. energy: -1.273 local terms energy: -443.702190 where: bonds (distance) C4'-P energy: -80.380 bonds (distance) P-C4' energy: -81.738 flat angles C4'-P-C4' energy: -93.861 flat angles P-C4'-P energy: -62.999 tors. eta vs tors. theta energy: -124.724 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: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1441.377160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.377160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.383452 (E_RNA) where: Base-Base interactions energy: -1029.596 where: short stacking energy: -426.103 Base-Backbone interact. energy: 1.177 local terms energy: -414.964224 where: bonds (distance) C4'-P energy: -82.161 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -93.795 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -121.012 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: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1416.554186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.554186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.283822 (E_RNA) where: Base-Base interactions energy: -1007.689 where: short stacking energy: -414.340 Base-Backbone interact. energy: 0.841 local terms energy: -411.435877 where: bonds (distance) C4'-P energy: -72.029 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -91.738 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -118.702 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1364.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.059670 (E_RNA) where: Base-Base interactions energy: -1003.223 where: short stacking energy: -404.992 Base-Backbone interact. energy: 10.702 local terms energy: -379.538689 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -85.748 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -111.499 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1310.955408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.955408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.494012 (E_RNA) where: Base-Base interactions energy: -947.920 where: short stacking energy: -366.660 Base-Backbone interact. energy: 2.936 local terms energy: -374.510577 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -72.929 flat angles C4'-P-C4' energy: -79.052 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -104.514 Dist. restrs. and SS energy: 8.539 (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: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1124.231735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.518781 (E_RNA) where: Base-Base interactions energy: -792.461 where: short stacking energy: -323.477 Base-Backbone interact. energy: -1.403 local terms energy: -348.655230 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -73.252 flat angles C4'-P-C4' energy: -82.327 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: 18.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1096.582450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.582450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.543681 (E_RNA) where: Base-Base interactions energy: -776.417 where: short stacking energy: -319.765 Base-Backbone interact. energy: 0.282 local terms energy: -345.409403 where: bonds (distance) C4'-P energy: -73.989 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -78.151 Dist. restrs. and SS energy: 24.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)