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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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/wd-b28ee18a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wd-b28ee18a/inputs/seq.fa: 1 curr_seq: _GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGACCGAGAUGUUUUUCCCCCGAUUACAAGUGUGCCUAAAGGGCUACGGAGGGAGUAAAAACUCCCUUCGUUGGGUUUAUAAGCACACAUAA 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 93 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: 470 n_atoms_counter: 470 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((((....))))............((((((.((.(((.(((((((((((((....)))))))))).))).))).)).))))))...._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 54, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 53, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 52, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 51, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 50, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 49, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 48, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 47, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 42, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 41, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 40, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 38, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 37, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 35, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 34, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 33, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 32, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 31, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 30, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 93.000000 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: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1840.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1840.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701446 (E_RNA) where: Base-Base interactions energy: -10.485 where: short stacking energy: -10.485 Base-Backbone interact. energy: -0.000 local terms energy: -362.216302 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2213.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -710.372495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.372495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.406298 (E_RNA) where: Base-Base interactions energy: -467.356 where: short stacking energy: -226.554 Base-Backbone interact. energy: -1.683 local terms energy: -277.367040 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 36.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -623.119651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.119651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.828175 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.337 local terms energy: -247.923306 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 23.709 (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: 2 Temperature: 1.000000 Total energy: -643.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.168266 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -172.738 Base-Backbone interact. energy: 0.152 local terms energy: -243.636950 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 16.521 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -458.086454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.086454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.507310 (E_RNA) where: Base-Base interactions energy: -265.353 where: short stacking energy: -123.687 Base-Backbone interact. energy: -2.684 local terms energy: -225.470052 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 35.421 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -614.001387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.001387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.067316 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.410 local terms energy: -216.823099 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 22.066 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -633.708356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.708356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.569321 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -183.346 Base-Backbone interact. energy: -0.693 local terms energy: -233.458463 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 22.861 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -626.020621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.020621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.656866 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -184.770 Base-Backbone interact. energy: -0.119 local terms energy: -235.405647 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 25.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -479.985169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049024 (E_RNA) where: Base-Base interactions energy: -313.542 where: short stacking energy: -124.921 Base-Backbone interact. energy: 0.881 local terms energy: -193.388266 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 26.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -524.978520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936712 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -132.699 Base-Backbone interact. energy: 0.179 local terms energy: -192.604451 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 18.958 (S_DIST_RNA) chem. 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: -446.767883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.767883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.167806 (E_RNA) where: Base-Base interactions energy: -294.759 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.794 local terms energy: -171.614569 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 20.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -784.026750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.026750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.684463 (E_RNA) where: Base-Base interactions energy: -554.186 where: short stacking energy: -228.229 Base-Backbone interact. energy: -1.118 local terms energy: -255.381168 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 26.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -746.752691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.752691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.597714 (E_RNA) where: Base-Base interactions energy: -486.004 where: short stacking energy: -193.170 Base-Backbone interact. energy: -2.842 local terms energy: -265.751323 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 7.845 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -685.461713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.461713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.740589 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -175.723 Base-Backbone interact. energy: -0.338 local terms energy: -273.439254 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 22.279 (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: 3 Temperature: 1.050000 Total energy: -740.441899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.441899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.609799 (E_RNA) where: Base-Base interactions energy: -501.930 where: short stacking energy: -202.075 Base-Backbone interact. energy: -2.030 local terms energy: -247.649389 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -491.827241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446034 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -114.626 Base-Backbone interact. energy: -2.671 local terms energy: -193.791437 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 22.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -746.749981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.749981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.199427 (E_RNA) where: Base-Base interactions energy: -508.548 where: short stacking energy: -204.207 Base-Backbone interact. energy: 7.788 local terms energy: -255.439931 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: 9.449 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -659.492463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.492463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.055599 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.362 local terms energy: -238.034972 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -662.046691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.046691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.397999 (E_RNA) where: Base-Base interactions energy: -451.372 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.778 local terms energy: -216.248101 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 6.351 (S_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: 3 Temperature: 1.300000 Total energy: -587.127765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101817 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -158.480 Base-Backbone interact. energy: -1.367 local terms energy: -193.775772 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -612.053165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.749090 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -168.192 Base-Backbone interact. energy: -1.686 local terms energy: -182.733200 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -763.762961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.762961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.732607 (E_RNA) where: Base-Base interactions energy: -504.592 where: short stacking energy: -201.367 Base-Backbone interact. energy: -0.209 local terms energy: -271.932427 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -63.110 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -771.355688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.355688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.072674 (E_RNA) where: Base-Base interactions energy: -518.657 where: short stacking energy: -227.667 Base-Backbone interact. energy: -1.325 local terms energy: -265.090851 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -853.140508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.140508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.723228 (E_RNA) where: Base-Base interactions energy: -577.948 where: short stacking energy: -236.343 Base-Backbone interact. energy: -0.718 local terms energy: -281.057185 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -627.876047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.876047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.544909 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -187.557 Base-Backbone interact. energy: -0.708 local terms energy: -251.388558 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 29.669 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -782.472828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.472828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.317546 (E_RNA) where: Base-Base interactions energy: -530.839 where: short stacking energy: -220.725 Base-Backbone interact. energy: -1.155 local terms energy: -258.323024 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -550.167280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.359211 (E_RNA) where: Base-Base interactions energy: -355.000 where: short stacking energy: -154.230 Base-Backbone interact. energy: 4.111 local terms energy: -222.469450 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 23.192 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -729.369541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.369541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.403294 (E_RNA) where: Base-Base interactions energy: -487.635 where: short stacking energy: -193.338 Base-Backbone interact. energy: -1.355 local terms energy: -248.413384 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -689.047346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.047346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.493000 (E_RNA) where: Base-Base interactions energy: -459.378 where: short stacking energy: -188.128 Base-Backbone interact. energy: -1.591 local terms energy: -232.524565 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -675.015931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.015931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.705990 (E_RNA) where: Base-Base interactions energy: -476.116 where: short stacking energy: -172.524 Base-Backbone interact. energy: 1.311 local terms energy: -205.901559 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -565.422599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046299 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -161.477 Base-Backbone interact. energy: 0.887 local terms energy: -196.029617 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -20.370 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -801.795742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.795742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.085145 (E_RNA) where: Base-Base interactions energy: -566.199 where: short stacking energy: -234.751 Base-Backbone interact. energy: 0.444 local terms energy: -247.330373 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 11.289 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -928.791265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.791265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.643764 (E_RNA) where: Base-Base interactions energy: -633.964 where: short stacking energy: -275.873 Base-Backbone interact. energy: -0.853 local terms energy: -296.826883 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -788.779587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.779587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.784993 (E_RNA) where: Base-Base interactions energy: -536.677 where: short stacking energy: -215.992 Base-Backbone interact. energy: -1.081 local terms energy: -271.027123 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 20.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -839.061594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.061594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.344410 (E_RNA) where: Base-Base interactions energy: -552.941 where: short stacking energy: -252.055 Base-Backbone interact. energy: -0.248 local terms energy: -295.155213 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 9.283 (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: 5 Temperature: 1.100000 Total energy: -588.246241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.291213 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -160.211 Base-Backbone interact. energy: 0.713 local terms energy: -242.542689 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 24.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -779.926336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.926336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.792522 (E_RNA) where: Base-Base interactions energy: -528.714 where: short stacking energy: -226.482 Base-Backbone interact. energy: -0.820 local terms energy: -257.258393 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -522.554752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.554752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795467 (E_RNA) where: Base-Base interactions energy: -346.363 where: short stacking energy: -132.944 Base-Backbone interact. energy: -2.591 local terms energy: -198.842086 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 25.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -777.821365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.821365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.129839 (E_RNA) where: Base-Base interactions energy: -540.351 where: short stacking energy: -239.811 Base-Backbone interact. energy: -0.457 local terms energy: -245.321815 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -66.949 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -716.057028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.057028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.408713 (E_RNA) where: Base-Base interactions energy: -502.279 where: short stacking energy: -219.133 Base-Backbone interact. energy: 2.639 local terms energy: -224.768391 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 8.352 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -586.027446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583899 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -170.110 Base-Backbone interact. energy: 0.478 local terms energy: -193.833169 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 16.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -973.043535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.043535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.749470 (E_RNA) where: Base-Base interactions energy: -660.795 where: short stacking energy: -279.513 Base-Backbone interact. energy: 0.861 local terms energy: -313.815730 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -77.329 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -799.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.340192 (E_RNA) where: Base-Base interactions energy: -562.149 where: short stacking energy: -213.069 Base-Backbone interact. energy: -0.758 local terms energy: -242.433288 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -870.293545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.293545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.634337 (E_RNA) where: Base-Base interactions energy: -587.800 where: short stacking energy: -275.694 Base-Backbone interact. energy: -1.439 local terms energy: -289.395157 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 8.341 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -759.506788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.506788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.760522 (E_RNA) where: Base-Base interactions energy: -519.816 where: short stacking energy: -225.722 Base-Backbone interact. energy: -0.992 local terms energy: -257.952598 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 19.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -786.161005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.161005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.840877 (E_RNA) where: Base-Base interactions energy: -551.035 where: short stacking energy: -227.355 Base-Backbone interact. energy: -2.093 local terms energy: -240.713298 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -48.216 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -585.157530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.157530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.915967 (E_RNA) where: Base-Base interactions energy: -355.471 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.538 local terms energy: -253.907010 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 24.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -832.060859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.060859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.553832 (E_RNA) where: Base-Base interactions energy: -587.666 where: short stacking energy: -249.892 Base-Backbone interact. energy: -1.113 local terms energy: -244.775384 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -537.414335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506293 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -139.577 Base-Backbone interact. energy: 4.572 local terms energy: -203.464835 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 26.092 (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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -772.435548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.435548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.944625 (E_RNA) where: Base-Base interactions energy: -520.601 where: short stacking energy: -239.390 Base-Backbone interact. energy: -0.696 local terms energy: -259.648067 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -585.017977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687253 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -145.642 Base-Backbone interact. energy: 2.790 local terms energy: -178.235402 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -981.629769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.629769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.309244 (E_RNA) where: Base-Base interactions energy: -692.783 where: short stacking energy: -290.381 Base-Backbone interact. energy: -1.130 local terms energy: -288.396829 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -78.815 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: 7 Temperature: 0.950000 Total energy: -919.973087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.973087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.967197 (E_RNA) where: Base-Base interactions energy: -614.059 where: short stacking energy: -286.602 Base-Backbone interact. energy: -2.056 local terms energy: -313.851941 where: bonds (distance) C4'-P energy: -61.062 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -90.966 Dist. restrs. and SS energy: 9.994 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -811.719930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.719930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.115131 (E_RNA) where: Base-Base interactions energy: -558.214 where: short stacking energy: -233.305 Base-Backbone interact. energy: -1.417 local terms energy: -260.483845 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -788.290830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.290830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.592654 (E_RNA) where: Base-Base interactions energy: -536.404 where: short stacking energy: -227.680 Base-Backbone interact. energy: -1.619 local terms energy: -255.569423 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -63.478 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -785.161034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.161034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.534935 (E_RNA) where: Base-Base interactions energy: -513.371 where: short stacking energy: -227.542 Base-Backbone interact. energy: -1.616 local terms energy: -285.547902 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 15.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -941.169251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.169251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.430174 (E_RNA) where: Base-Base interactions energy: -643.987 where: short stacking energy: -265.267 Base-Backbone interact. energy: -0.292 local terms energy: -300.151121 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -85.697 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -557.332989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.332989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993840 (E_RNA) where: Base-Base interactions energy: -366.777 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.382 local terms energy: -214.834261 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 24.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -776.004955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.004955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.091365 (E_RNA) where: Base-Base interactions energy: -533.545 where: short stacking energy: -219.364 Base-Backbone interact. energy: 0.392 local terms energy: -246.938060 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -60.237 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -535.300243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.300243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059601 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -125.565 Base-Backbone interact. energy: 0.116 local terms energy: -203.770463 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 15.759 (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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -593.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.769749 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -169.755 Base-Backbone interact. energy: -3.009 local terms energy: -200.153430 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 17.828 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -994.575184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.575184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.955791 (E_RNA) where: Base-Base interactions energy: -695.984 where: short stacking energy: -300.263 Base-Backbone interact. energy: -3.189 local terms energy: -295.783013 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -943.156274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.156274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.336202 (E_RNA) where: Base-Base interactions energy: -633.663 where: short stacking energy: -289.577 Base-Backbone interact. energy: -0.835 local terms energy: -317.838546 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -63.754 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -87.476 Dist. restrs. and SS energy: 9.180 (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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -824.085652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.085652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.491561 (E_RNA) where: Base-Base interactions energy: -556.929 where: short stacking energy: -243.217 Base-Backbone interact. energy: -0.302 local terms energy: -273.260298 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 6.406 (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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -795.830791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.830791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.242157 (E_RNA) where: Base-Base interactions energy: -561.622 where: short stacking energy: -209.494 Base-Backbone interact. energy: 0.551 local terms energy: -240.171259 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -945.759035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.759035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.699280 (E_RNA) where: Base-Base interactions energy: -651.924 where: short stacking energy: -287.658 Base-Backbone interact. energy: -0.338 local terms energy: -298.437345 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -92.464 Dist. restrs. and SS energy: 4.940 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -783.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.413792 (E_RNA) where: Base-Base interactions energy: -522.780 where: short stacking energy: -224.329 Base-Backbone interact. energy: -1.243 local terms energy: -267.390971 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 8.232 (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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -790.862696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.862696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.662929 (E_RNA) where: Base-Base interactions energy: -555.354 where: short stacking energy: -229.781 Base-Backbone interact. energy: -0.947 local terms energy: -238.362609 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -528.950551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.950551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872529 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -140.237 Base-Backbone interact. energy: -1.214 local terms energy: -210.365525 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 22.922 (S_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: 8 Temperature: 1.300000 Total energy: -696.540077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.540077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.543127 (E_RNA) where: Base-Base interactions energy: -477.766 where: short stacking energy: -189.851 Base-Backbone interact. energy: -1.528 local terms energy: -223.248818 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -42.875 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -551.584202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720848 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -156.662 Base-Backbone interact. energy: -3.326 local terms energy: -204.321094 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 28.137 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1004.561577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.561577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.726319 (E_RNA) where: Base-Base interactions energy: -713.478 where: short stacking energy: -279.294 Base-Backbone interact. energy: -1.309 local terms energy: -293.939050 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -75.539 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -942.341857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.341857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.384630 (E_RNA) where: Base-Base interactions energy: -641.673 where: short stacking energy: -295.431 Base-Backbone interact. energy: -1.275 local terms energy: -307.437529 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -842.562317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.562317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.297820 (E_RNA) where: Base-Base interactions energy: -557.249 where: short stacking energy: -243.150 Base-Backbone interact. energy: -1.018 local terms energy: -290.030892 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -66.551 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -969.360338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.360338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.095124 (E_RNA) where: Base-Base interactions energy: -681.987 where: short stacking energy: -284.763 Base-Backbone interact. energy: -0.150 local terms energy: -289.957774 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -90.743 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -814.517560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.416984 (E_RNA) where: Base-Base interactions energy: -573.904 where: short stacking energy: -216.738 Base-Backbone interact. energy: -0.990 local terms energy: -246.523424 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -800.447932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.447932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.250475 (E_RNA) where: Base-Base interactions energy: -554.318 where: short stacking energy: -249.329 Base-Backbone interact. energy: -1.360 local terms energy: -248.572817 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -768.884191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.884191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.618760 (E_RNA) where: Base-Base interactions energy: -543.377 where: short stacking energy: -222.161 Base-Backbone interact. energy: 0.833 local terms energy: -231.075038 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -729.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.775927 (E_RNA) where: Base-Base interactions energy: -507.866 where: short stacking energy: -202.573 Base-Backbone interact. energy: -1.432 local terms energy: -232.477767 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 12.602 (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: 9 Temperature: 1.300000 Total energy: -503.130474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.130474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.455240 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -148.621 Base-Backbone interact. energy: 3.644 local terms energy: -176.464341 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 24.325 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -585.353790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170238 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.239 local terms energy: -199.114445 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -996.943894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.943894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.331143 (E_RNA) where: Base-Base interactions energy: -695.009 where: short stacking energy: -283.840 Base-Backbone interact. energy: -1.694 local terms energy: -304.628261 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -944.617854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.617854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.013092 (E_RNA) where: Base-Base interactions energy: -632.604 where: short stacking energy: -286.160 Base-Backbone interact. energy: -2.113 local terms energy: -318.296104 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -59.543 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -987.234669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.234669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.849578 (E_RNA) where: Base-Base interactions energy: -692.906 where: short stacking energy: -300.659 Base-Backbone interact. energy: -0.620 local terms energy: -296.323827 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -61.373 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -90.626 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -835.412441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.412441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.330104 (E_RNA) where: Base-Base interactions energy: -569.343 where: short stacking energy: -233.040 Base-Backbone interact. energy: -0.730 local terms energy: -270.257104 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -72.484 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -858.173759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.173759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.066236 (E_RNA) where: Base-Base interactions energy: -575.813 where: short stacking energy: -253.832 Base-Backbone interact. energy: -1.201 local terms energy: -284.051988 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -766.011292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.011292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.292178 (E_RNA) where: Base-Base interactions energy: -517.447 where: short stacking energy: -214.122 Base-Backbone interact. energy: -0.677 local terms energy: -252.168360 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -792.644661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.644661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.040511 (E_RNA) where: Base-Base interactions energy: -529.302 where: short stacking energy: -229.372 Base-Backbone interact. energy: -1.526 local terms energy: -265.212012 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -62.176 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -69.496 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -746.727171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.727171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.836006 (E_RNA) where: Base-Base interactions energy: -524.282 where: short stacking energy: -226.316 Base-Backbone interact. energy: 6.046 local terms energy: -238.600265 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -647.955990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.955990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.219239 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -166.188 Base-Backbone interact. energy: 0.067 local terms energy: -213.099396 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -35.022 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: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -492.986840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.833453 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.315 local terms energy: -168.460539 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 24.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1006.738958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.738958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.531529 (E_RNA) where: Base-Base interactions energy: -707.997 where: short stacking energy: -296.925 Base-Backbone interact. energy: 1.033 local terms energy: -301.566907 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -78.235 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1039.701226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.701226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.885850 (E_RNA) where: Base-Base interactions energy: -728.392 where: short stacking energy: -313.266 Base-Backbone interact. energy: -1.393 local terms energy: -311.100935 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -96.221 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -933.854010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.854010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.862119 (E_RNA) where: Base-Base interactions energy: -618.384 where: short stacking energy: -271.049 Base-Backbone interact. energy: -0.925 local terms energy: -321.553199 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -90.509 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -917.955713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.955713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.909490 (E_RNA) where: Base-Base interactions energy: -621.356 where: short stacking energy: -279.024 Base-Backbone interact. energy: -0.180 local terms energy: -298.372913 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -85.612 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -832.743159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.743159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.123170 (E_RNA) where: Base-Base interactions energy: -582.965 where: short stacking energy: -259.609 Base-Backbone interact. energy: -0.715 local terms energy: -259.442449 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -852.968889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.968889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.955461 (E_RNA) where: Base-Base interactions energy: -571.227 where: short stacking energy: -238.820 Base-Backbone interact. energy: 3.938 local terms energy: -286.667169 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -68.660 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -726.342726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.342726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.137860 (E_RNA) where: Base-Base interactions energy: -505.190 where: short stacking energy: -215.994 Base-Backbone interact. energy: -1.350 local terms energy: -231.597646 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -45.777 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -744.323326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.323326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.909129 (E_RNA) where: Base-Base interactions energy: -509.143 where: short stacking energy: -216.496 Base-Backbone interact. energy: 1.634 local terms energy: -241.400067 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -647.356041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.356041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.362755 (E_RNA) where: Base-Base interactions energy: -450.245 where: short stacking energy: -201.917 Base-Backbone interact. energy: 2.913 local terms energy: -210.030442 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -644.302618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.302618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.993515 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -180.207 Base-Backbone interact. energy: -0.370 local terms energy: -210.165001 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 13.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1081.031484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.031484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.290854 (E_RNA) where: Base-Base interactions energy: -752.535 where: short stacking energy: -312.296 Base-Backbone interact. energy: -1.225 local terms energy: -327.531028 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -90.174 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -994.358990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.358990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.782770 (E_RNA) where: Base-Base interactions energy: -682.479 where: short stacking energy: -284.590 Base-Backbone interact. energy: -1.277 local terms energy: -312.027598 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -951.195323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.195323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.280582 (E_RNA) where: Base-Base interactions energy: -653.613 where: short stacking energy: -284.900 Base-Backbone interact. energy: -1.433 local terms energy: -303.234739 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -940.118253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.118253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.731174 (E_RNA) where: Base-Base interactions energy: -654.956 where: short stacking energy: -285.520 Base-Backbone interact. energy: 0.256 local terms energy: -287.031514 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -77.040 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: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -886.759790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.797865 (E_RNA) where: Base-Base interactions energy: -597.782 where: short stacking energy: -249.879 Base-Backbone interact. energy: 0.893 local terms energy: -290.909688 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -77.826 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -818.747461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.747461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.325053 (E_RNA) where: Base-Base interactions energy: -570.073 where: short stacking energy: -226.481 Base-Backbone interact. energy: -0.010 local terms energy: -252.242155 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 3.578 (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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -801.783134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.783134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.927331 (E_RNA) where: Base-Base interactions energy: -548.419 where: short stacking energy: -224.643 Base-Backbone interact. energy: -2.351 local terms energy: -258.156835 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -680.609127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.609127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.944533 (E_RNA) where: Base-Base interactions energy: -471.495 where: short stacking energy: -200.528 Base-Backbone interact. energy: -1.150 local terms energy: -220.299751 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 12.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -695.539099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.539099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.798121 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -199.273 Base-Backbone interact. energy: -0.503 local terms energy: -221.670587 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -648.355395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.209326 (E_RNA) where: Base-Base interactions energy: -456.824 where: short stacking energy: -189.354 Base-Backbone interact. energy: -1.302 local terms energy: -205.083624 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1093.430003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.430003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.904997 (E_RNA) where: Base-Base interactions energy: -761.329 where: short stacking energy: -322.261 Base-Backbone interact. energy: 1.517 local terms energy: -334.092923 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -995.627399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.627399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.444386 (E_RNA) where: Base-Base interactions energy: -694.469 where: short stacking energy: -287.183 Base-Backbone interact. energy: 0.109 local terms energy: -303.085119 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -44.788 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -978.949044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.949044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.550427 (E_RNA) where: Base-Base interactions energy: -673.006 where: short stacking energy: -286.448 Base-Backbone interact. energy: 0.278 local terms energy: -306.823160 where: bonds (distance) C4'-P energy: -65.292 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -964.531963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.531963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.493375 (E_RNA) where: Base-Base interactions energy: -676.135 where: short stacking energy: -292.723 Base-Backbone interact. energy: -0.680 local terms energy: -288.678517 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -927.642756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.642756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.214729 (E_RNA) where: Base-Base interactions energy: -628.970 where: short stacking energy: -250.534 Base-Backbone interact. energy: -1.036 local terms energy: -298.209036 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -787.366718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.366718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.290249 (E_RNA) where: Base-Base interactions energy: -536.481 where: short stacking energy: -223.004 Base-Backbone interact. energy: -1.738 local terms energy: -251.071555 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -755.215799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.215799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.593469 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -205.831 Base-Backbone interact. energy: 0.359 local terms energy: -277.124141 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -715.735838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.735838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.277818 (E_RNA) where: Base-Base interactions energy: -499.133 where: short stacking energy: -187.779 Base-Backbone interact. energy: -1.845 local terms energy: -219.299779 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -657.040538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.040538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.636822 (E_RNA) where: Base-Base interactions energy: -455.048 where: short stacking energy: -189.745 Base-Backbone interact. energy: 0.180 local terms energy: -216.768947 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -626.176337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.176337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.645235 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -179.825 Base-Backbone interact. energy: -0.098 local terms energy: -231.470065 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 13.469 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1104.028682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.028682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.834886 (E_RNA) where: Base-Base interactions energy: -769.548 where: short stacking energy: -323.732 Base-Backbone interact. energy: -2.565 local terms energy: -332.722167 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -93.576 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -991.466840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.466840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.236465 (E_RNA) where: Base-Base interactions energy: -702.430 where: short stacking energy: -290.271 Base-Backbone interact. energy: 1.311 local terms energy: -295.117421 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -995.027423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.027423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.952345 (E_RNA) where: Base-Base interactions energy: -689.249 where: short stacking energy: -304.297 Base-Backbone interact. energy: 0.386 local terms energy: -307.089263 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -87.206 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -937.883106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.883106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.099577 (E_RNA) where: Base-Base interactions energy: -639.870 where: short stacking energy: -280.762 Base-Backbone interact. energy: -0.742 local terms energy: -298.486872 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -79.930 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -948.830800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.830800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.098982 (E_RNA) where: Base-Base interactions energy: -670.278 where: short stacking energy: -279.497 Base-Backbone interact. energy: -0.425 local terms energy: -278.396553 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -803.655262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.655262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.774730 (E_RNA) where: Base-Base interactions energy: -550.333 where: short stacking energy: -218.120 Base-Backbone interact. energy: 1.042 local terms energy: -256.484128 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -781.136519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.136519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.021582 (E_RNA) where: Base-Base interactions energy: -549.401 where: short stacking energy: -213.141 Base-Backbone interact. energy: 0.335 local terms energy: -237.956421 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -719.639462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.560458 (E_RNA) where: Base-Base interactions energy: -494.473 where: short stacking energy: -212.433 Base-Backbone interact. energy: 3.250 local terms energy: -238.336893 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -672.087357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.087357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.376240 (E_RNA) where: Base-Base interactions energy: -459.671 where: short stacking energy: -197.686 Base-Backbone interact. energy: -1.309 local terms energy: -223.396383 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 12.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -644.245696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.245696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.466097 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -180.864 Base-Backbone interact. energy: -1.047 local terms energy: -220.245156 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1089.084334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.084334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.902375 (E_RNA) where: Base-Base interactions energy: -774.491 where: short stacking energy: -317.559 Base-Backbone interact. energy: 4.643 local terms energy: -320.054821 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -93.284 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -990.000878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.000878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.607451 (E_RNA) where: Base-Base interactions energy: -691.113 where: short stacking energy: -282.779 Base-Backbone interact. energy: -0.322 local terms energy: -302.173156 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -985.810279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.810279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.759889 (E_RNA) where: Base-Base interactions energy: -670.634 where: short stacking energy: -291.165 Base-Backbone interact. energy: -1.243 local terms energy: -314.882484 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -973.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.037038 (E_RNA) where: Base-Base interactions energy: -685.045 where: short stacking energy: -282.940 Base-Backbone interact. energy: -1.942 local terms energy: -288.049595 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -83.493 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -916.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.183214 (E_RNA) where: Base-Base interactions energy: -620.405 where: short stacking energy: -270.613 Base-Backbone interact. energy: -0.040 local terms energy: -296.738258 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -808.786099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.620700 (E_RNA) where: Base-Base interactions energy: -554.706 where: short stacking energy: -244.395 Base-Backbone interact. energy: -0.783 local terms energy: -257.132027 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -756.794231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.794231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.793230 (E_RNA) where: Base-Base interactions energy: -539.352 where: short stacking energy: -213.564 Base-Backbone interact. energy: -2.909 local terms energy: -221.532850 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 6.999 (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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -737.343540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.343540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.472130 (E_RNA) where: Base-Base interactions energy: -512.136 where: short stacking energy: -214.531 Base-Backbone interact. energy: 1.998 local terms energy: -234.334555 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 7.129 (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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -701.166307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.166307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.377202 (E_RNA) where: Base-Base interactions energy: -484.806 where: short stacking energy: -201.740 Base-Backbone interact. energy: 0.354 local terms energy: -228.925021 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 12.211 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -651.829707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.829707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.805502 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -181.738 Base-Backbone interact. energy: -1.347 local terms energy: -213.375492 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1088.339387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.339387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.941938 (E_RNA) where: Base-Base interactions energy: -750.948 where: short stacking energy: -316.943 Base-Backbone interact. energy: -1.456 local terms energy: -336.537856 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -70.650 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -97.806 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -985.663960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.663960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.961199 (E_RNA) where: Base-Base interactions energy: -666.569 where: short stacking energy: -283.077 Base-Backbone interact. energy: -0.404 local terms energy: -320.988837 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -79.588 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1021.635606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.635606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.860663 (E_RNA) where: Base-Base interactions energy: -713.281 where: short stacking energy: -302.299 Base-Backbone interact. energy: -2.060 local terms energy: -306.519480 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -85.568 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -956.531436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.531436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.182984 (E_RNA) where: Base-Base interactions energy: -643.194 where: short stacking energy: -275.486 Base-Backbone interact. energy: -1.801 local terms energy: -312.188063 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -87.633 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -885.285200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.285200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.228544 (E_RNA) where: Base-Base interactions energy: -593.041 where: short stacking energy: -254.425 Base-Backbone interact. energy: -0.747 local terms energy: -292.440997 where: bonds (distance) C4'-P energy: -62.490 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -861.456032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.456032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.907233 (E_RNA) where: Base-Base interactions energy: -598.892 where: short stacking energy: -252.434 Base-Backbone interact. energy: -1.437 local terms energy: -265.578352 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -66.723 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -807.727198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.727198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.284124 (E_RNA) where: Base-Base interactions energy: -557.294 where: short stacking energy: -234.231 Base-Backbone interact. energy: -1.931 local terms energy: -257.059561 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -60.553 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -792.486892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.486892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.739439 (E_RNA) where: Base-Base interactions energy: -531.756 where: short stacking energy: -212.696 Base-Backbone interact. energy: 0.322 local terms energy: -267.305136 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -681.042528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.042528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.290225 (E_RNA) where: Base-Base interactions energy: -454.407 where: short stacking energy: -180.876 Base-Backbone interact. energy: -0.045 local terms energy: -231.838635 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -647.633846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.633846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.321138 (E_RNA) where: Base-Base interactions energy: -450.567 where: short stacking energy: -188.024 Base-Backbone interact. energy: 0.540 local terms energy: -214.294160 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 16.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1083.826178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.826178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.096559 (E_RNA) where: Base-Base interactions energy: -754.421 where: short stacking energy: -325.767 Base-Backbone interact. energy: 1.393 local terms energy: -331.067961 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -96.337 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -983.999800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.999800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.715265 (E_RNA) where: Base-Base interactions energy: -685.150 where: short stacking energy: -281.393 Base-Backbone interact. energy: -0.683 local terms energy: -298.882103 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -996.188392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.337296 (E_RNA) where: Base-Base interactions energy: -699.334 where: short stacking energy: -296.097 Base-Backbone interact. energy: 1.273 local terms energy: -299.276962 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -90.925 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: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -973.410218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.410218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.685638 (E_RNA) where: Base-Base interactions energy: -679.107 where: short stacking energy: -301.238 Base-Backbone interact. energy: -1.981 local terms energy: -293.597807 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -84.964 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -913.396709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.396709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.044894 (E_RNA) where: Base-Base interactions energy: -625.722 where: short stacking energy: -256.832 Base-Backbone interact. energy: -2.585 local terms energy: -285.738121 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -912.134994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.134994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.665875 (E_RNA) where: Base-Base interactions energy: -653.173 where: short stacking energy: -273.571 Base-Backbone interact. energy: -0.650 local terms energy: -259.843006 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -793.828672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.517193 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -211.130 Base-Backbone interact. energy: -0.860 local terms energy: -259.300515 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -804.466736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.466736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.924136 (E_RNA) where: Base-Base interactions energy: -566.228 where: short stacking energy: -241.840 Base-Backbone interact. energy: 0.958 local terms energy: -247.653845 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -732.044904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.044904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.748316 (E_RNA) where: Base-Base interactions energy: -493.313 where: short stacking energy: -206.309 Base-Backbone interact. energy: -1.075 local terms energy: -244.360330 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -57.888 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -653.031526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.031526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.826429 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -191.034 Base-Backbone interact. energy: -0.126 local terms energy: -219.841171 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 13.795 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1077.505510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.505510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.359457 (E_RNA) where: Base-Base interactions energy: -743.210 where: short stacking energy: -324.010 Base-Backbone interact. energy: -1.318 local terms energy: -333.831222 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -73.612 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -94.981 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -967.046788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.046788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.389315 (E_RNA) where: Base-Base interactions energy: -659.525 where: short stacking energy: -272.708 Base-Backbone interact. energy: -0.974 local terms energy: -309.889677 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -76.931 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -991.671009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.671009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.250110 (E_RNA) where: Base-Base interactions energy: -685.586 where: short stacking energy: -299.296 Base-Backbone interact. energy: -0.566 local terms energy: -306.097947 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -89.634 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -976.889790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.889790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.018274 (E_RNA) where: Base-Base interactions energy: -668.638 where: short stacking energy: -278.039 Base-Backbone interact. energy: -0.132 local terms energy: -309.248868 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -930.991747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.991747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.104887 (E_RNA) where: Base-Base interactions energy: -623.928 where: short stacking energy: -265.750 Base-Backbone interact. energy: -0.706 local terms energy: -307.470997 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -49.284 tors. eta vs tors. theta energy: -78.232 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -877.339151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.339151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.094136 (E_RNA) where: Base-Base interactions energy: -621.905 where: short stacking energy: -258.344 Base-Backbone interact. energy: -0.815 local terms energy: -256.374537 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -73.462 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -808.732828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.732828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.045424 (E_RNA) where: Base-Base interactions energy: -550.045 where: short stacking energy: -237.932 Base-Backbone interact. energy: -1.437 local terms energy: -264.563768 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -797.179304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.179304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.988168 (E_RNA) where: Base-Base interactions energy: -548.386 where: short stacking energy: -244.890 Base-Backbone interact. energy: -0.709 local terms energy: -249.893267 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -691.245165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.245165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.690724 (E_RNA) where: Base-Base interactions energy: -478.551 where: short stacking energy: -197.401 Base-Backbone interact. energy: -0.793 local terms energy: -219.346975 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 7.446 (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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -720.837140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.837140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.106713 (E_RNA) where: Base-Base interactions energy: -484.697 where: short stacking energy: -204.366 Base-Backbone interact. energy: -0.319 local terms energy: -248.090975 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1086.404014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.404014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.480717 (E_RNA) where: Base-Base interactions energy: -743.483 where: short stacking energy: -327.162 Base-Backbone interact. energy: -0.234 local terms energy: -343.763262 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -102.863 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1026.388182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.388182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.058971 (E_RNA) where: Base-Base interactions energy: -695.907 where: short stacking energy: -310.504 Base-Backbone interact. energy: -2.230 local terms energy: -328.922705 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -98.406 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -967.892996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.892996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.988748 (E_RNA) where: Base-Base interactions energy: -685.830 where: short stacking energy: -276.576 Base-Backbone interact. energy: -2.412 local terms energy: -280.747163 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -76.469 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -985.066355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.066355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.618768 (E_RNA) where: Base-Base interactions energy: -690.721 where: short stacking energy: -298.656 Base-Backbone interact. energy: -0.801 local terms energy: -294.096666 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -83.145 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -988.893113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.893113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.750627 (E_RNA) where: Base-Base interactions energy: -677.813 where: short stacking energy: -288.609 Base-Backbone interact. energy: -0.814 local terms energy: -311.123199 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -89.085 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -876.181092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.181092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.789789 (E_RNA) where: Base-Base interactions energy: -598.156 where: short stacking energy: -255.496 Base-Backbone interact. energy: 0.343 local terms energy: -280.975981 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -816.611061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.611061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.333819 (E_RNA) where: Base-Base interactions energy: -544.140 where: short stacking energy: -229.245 Base-Backbone interact. energy: -1.048 local terms energy: -282.145973 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -61.818 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -810.234839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.234839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.459745 (E_RNA) where: Base-Base interactions energy: -553.919 where: short stacking energy: -232.838 Base-Backbone interact. energy: 0.062 local terms energy: -258.603573 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -681.837107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.837107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.692129 (E_RNA) where: Base-Base interactions energy: -467.202 where: short stacking energy: -191.852 Base-Backbone interact. energy: -1.223 local terms energy: -222.266934 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -690.968480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.968480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.199381 (E_RNA) where: Base-Base interactions energy: -481.495 where: short stacking energy: -200.219 Base-Backbone interact. energy: -1.211 local terms energy: -219.492471 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 11.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1085.831572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.831572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.013089 (E_RNA) where: Base-Base interactions energy: -765.985 where: short stacking energy: -315.339 Base-Backbone interact. energy: -0.366 local terms energy: -319.662108 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -93.918 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1042.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.335435 (E_RNA) where: Base-Base interactions energy: -736.195 where: short stacking energy: -310.004 Base-Backbone interact. energy: 1.308 local terms energy: -308.449038 where: bonds (distance) C4'-P energy: -59.397 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -90.553 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -992.212684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.212684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.658664 (E_RNA) where: Base-Base interactions energy: -712.833 where: short stacking energy: -290.294 Base-Backbone interact. energy: -0.755 local terms energy: -280.071158 where: bonds (distance) C4'-P energy: -59.232 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -81.303 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1009.949900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.949900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.642390 (E_RNA) where: Base-Base interactions energy: -716.032 where: short stacking energy: -284.982 Base-Backbone interact. energy: -0.468 local terms energy: -294.143163 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -927.461751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.461751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.870162 (E_RNA) where: Base-Base interactions energy: -620.876 where: short stacking energy: -273.050 Base-Backbone interact. energy: -1.082 local terms energy: -306.912282 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -83.154 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -935.217239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.217239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.813883 (E_RNA) where: Base-Base interactions energy: -640.545 where: short stacking energy: -263.207 Base-Backbone interact. energy: -2.095 local terms energy: -293.173396 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -73.466 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -841.452071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.452071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.709927 (E_RNA) where: Base-Base interactions energy: -579.844 where: short stacking energy: -247.614 Base-Backbone interact. energy: -0.682 local terms energy: -264.184791 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -763.109223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.109223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.027783 (E_RNA) where: Base-Base interactions energy: -533.565 where: short stacking energy: -231.159 Base-Backbone interact. energy: -1.123 local terms energy: -239.339542 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 10.919 (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: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -749.524788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.524788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.987022 (E_RNA) where: Base-Base interactions energy: -506.215 where: short stacking energy: -207.439 Base-Backbone interact. energy: -0.548 local terms energy: -254.223498 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 11.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -742.641325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.641325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.328325 (E_RNA) where: Base-Base interactions energy: -517.198 where: short stacking energy: -218.966 Base-Backbone interact. energy: 0.570 local terms energy: -231.700545 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1080.856995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.856995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.347130 (E_RNA) where: Base-Base interactions energy: -747.010 where: short stacking energy: -317.898 Base-Backbone interact. energy: -0.515 local terms energy: -333.821998 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -98.119 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1044.670369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.670369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.252390 (E_RNA) where: Base-Base interactions energy: -717.171 where: short stacking energy: -314.141 Base-Backbone interact. energy: -0.952 local terms energy: -327.129070 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -64.680 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -102.329 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1008.635726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.635726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.125983 (E_RNA) where: Base-Base interactions energy: -730.186 where: short stacking energy: -295.878 Base-Backbone interact. energy: -1.374 local terms energy: -277.565818 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -77.253 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1003.822296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.822296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.689035 (E_RNA) where: Base-Base interactions energy: -706.037 where: short stacking energy: -274.165 Base-Backbone interact. energy: -2.011 local terms energy: -296.641349 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -66.011 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -947.702511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.702511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.992127 (E_RNA) where: Base-Base interactions energy: -649.981 where: short stacking energy: -279.037 Base-Backbone interact. energy: -1.483 local terms energy: -297.527921 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -940.344879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.680986 (E_RNA) where: Base-Base interactions energy: -632.704 where: short stacking energy: -267.187 Base-Backbone interact. energy: 0.587 local terms energy: -309.563941 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -52.099 tors. eta vs tors. theta energy: -81.264 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -831.902063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.902063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.725309 (E_RNA) where: Base-Base interactions energy: -561.314 where: short stacking energy: -235.248 Base-Backbone interact. energy: -1.822 local terms energy: -270.588824 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -67.373 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: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -768.817772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.817772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.835621 (E_RNA) where: Base-Base interactions energy: -514.175 where: short stacking energy: -232.886 Base-Backbone interact. energy: 2.761 local terms energy: -268.421784 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 11.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -736.773228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.773228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.154475 (E_RNA) where: Base-Base interactions energy: -513.540 where: short stacking energy: -199.919 Base-Backbone interact. energy: -0.549 local terms energy: -232.065347 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -758.390626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.390626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.712560 (E_RNA) where: Base-Base interactions energy: -520.971 where: short stacking energy: -220.988 Base-Backbone interact. energy: 2.333 local terms energy: -243.074655 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1079.528177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.528177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.744861 (E_RNA) where: Base-Base interactions energy: -749.093 where: short stacking energy: -333.962 Base-Backbone interact. energy: -0.776 local terms energy: -329.875608 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -98.199 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1065.974903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.974903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.789858 (E_RNA) where: Base-Base interactions energy: -743.403 where: short stacking energy: -306.420 Base-Backbone interact. energy: 1.191 local terms energy: -324.577440 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -95.849 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1033.294032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.294032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.831759 (E_RNA) where: Base-Base interactions energy: -752.009 where: short stacking energy: -290.744 Base-Backbone interact. energy: 1.464 local terms energy: -283.286996 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -978.262008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.262008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.896806 (E_RNA) where: Base-Base interactions energy: -676.287 where: short stacking energy: -259.843 Base-Backbone interact. energy: -1.188 local terms energy: -302.422417 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -66.256 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -937.156419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.156419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.630467 (E_RNA) where: Base-Base interactions energy: -654.683 where: short stacking energy: -273.383 Base-Backbone interact. energy: -1.166 local terms energy: -282.781617 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -81.291 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -938.179241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.179241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.124574 (E_RNA) where: Base-Base interactions energy: -640.001 where: short stacking energy: -270.530 Base-Backbone interact. energy: 0.294 local terms energy: -299.417521 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -79.454 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -776.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.410877 (E_RNA) where: Base-Base interactions energy: -518.592 where: short stacking energy: -213.859 Base-Backbone interact. energy: -0.942 local terms energy: -264.877108 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 7.556 (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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -851.979572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.979572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.002283 (E_RNA) where: Base-Base interactions energy: -585.734 where: short stacking energy: -254.757 Base-Backbone interact. energy: 2.547 local terms energy: -269.814720 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -741.811836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.811836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.570534 (E_RNA) where: Base-Base interactions energy: -503.487 where: short stacking energy: -209.925 Base-Backbone interact. energy: 0.881 local terms energy: -251.965286 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 12.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -789.911846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.911846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.660094 (E_RNA) where: Base-Base interactions energy: -550.008 where: short stacking energy: -235.168 Base-Backbone interact. energy: 2.554 local terms energy: -252.206050 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1085.716063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.716063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.311749 (E_RNA) where: Base-Base interactions energy: -748.599 where: short stacking energy: -334.544 Base-Backbone interact. energy: -1.599 local terms energy: -336.114213 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -101.183 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1090.421771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.421771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.104250 (E_RNA) where: Base-Base interactions energy: -777.615 where: short stacking energy: -294.361 Base-Backbone interact. energy: -1.425 local terms energy: -312.064113 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1045.677222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.677222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.668615 (E_RNA) where: Base-Base interactions energy: -728.389 where: short stacking energy: -305.048 Base-Backbone interact. energy: -1.622 local terms energy: -316.657794 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -98.806 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -966.732092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.732092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.074545 (E_RNA) where: Base-Base interactions energy: -671.751 where: short stacking energy: -277.314 Base-Backbone interact. energy: 0.150 local terms energy: -296.473560 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -76.813 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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -933.474861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.474861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.223152 (E_RNA) where: Base-Base interactions energy: -619.794 where: short stacking energy: -276.469 Base-Backbone interact. energy: -0.609 local terms energy: -314.820726 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -897.113259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.113259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.940745 (E_RNA) where: Base-Base interactions energy: -613.998 where: short stacking energy: -265.869 Base-Backbone interact. energy: 1.651 local terms energy: -285.593928 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -814.367883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.367883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.452927 (E_RNA) where: Base-Base interactions energy: -556.442 where: short stacking energy: -228.237 Base-Backbone interact. energy: -3.182 local terms energy: -262.829734 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 8.085 (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: 23 Temperature: 1.250000 Total energy: -866.136155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.136155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.926728 (E_RNA) where: Base-Base interactions energy: -611.462 where: short stacking energy: -263.925 Base-Backbone interact. energy: -1.348 local terms energy: -254.116640 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -733.619630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.619630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.403540 (E_RNA) where: Base-Base interactions energy: -534.648 where: short stacking energy: -210.475 Base-Backbone interact. energy: -0.710 local terms energy: -208.045486 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 9.784 (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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -753.174976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.174976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.368825 (E_RNA) where: Base-Base interactions energy: -523.606 where: short stacking energy: -224.235 Base-Backbone interact. energy: 0.273 local terms energy: -237.035563 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1103.809411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.809411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.389191 (E_RNA) where: Base-Base interactions energy: -750.828 where: short stacking energy: -331.498 Base-Backbone interact. energy: -2.601 local terms energy: -350.960071 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -105.946 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1086.655906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.655906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.235893 (E_RNA) where: Base-Base interactions energy: -773.733 where: short stacking energy: -301.204 Base-Backbone interact. energy: 4.974 local terms energy: -318.477070 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -85.247 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1045.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.574958 (E_RNA) where: Base-Base interactions energy: -740.626 where: short stacking energy: -309.869 Base-Backbone interact. energy: -0.962 local terms energy: -304.987140 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -69.575 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -93.620 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -971.347674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.347674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.093277 (E_RNA) where: Base-Base interactions energy: -677.692 where: short stacking energy: -264.765 Base-Backbone interact. energy: -1.086 local terms energy: -293.314949 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -79.378 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: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -919.711741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.711741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.245746 (E_RNA) where: Base-Base interactions energy: -625.532 where: short stacking energy: -277.676 Base-Backbone interact. energy: -0.752 local terms energy: -294.961938 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -80.402 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -892.507558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.507558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.534581 (E_RNA) where: Base-Base interactions energy: -600.194 where: short stacking energy: -255.236 Base-Backbone interact. energy: 1.500 local terms energy: -294.841468 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -78.366 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -889.087606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.087606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.821148 (E_RNA) where: Base-Base interactions energy: -608.858 where: short stacking energy: -270.440 Base-Backbone interact. energy: -0.750 local terms energy: -280.212721 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -790.036213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.036213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.576484 (E_RNA) where: Base-Base interactions energy: -540.437 where: short stacking energy: -241.610 Base-Backbone interact. energy: -0.947 local terms energy: -256.192617 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -763.380978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.380978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.070244 (E_RNA) where: Base-Base interactions energy: -515.753 where: short stacking energy: -220.435 Base-Backbone interact. energy: -0.858 local terms energy: -248.459609 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -61.088 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -703.484577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.484577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.701031 (E_RNA) where: Base-Base interactions energy: -486.566 where: short stacking energy: -203.537 Base-Backbone interact. energy: 0.980 local terms energy: -225.114651 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -57.117 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1082.040881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.040881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.915558 (E_RNA) where: Base-Base interactions energy: -749.524 where: short stacking energy: -328.388 Base-Backbone interact. energy: -0.847 local terms energy: -332.544347 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -100.756 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1066.583769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.583769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.260467 (E_RNA) where: Base-Base interactions energy: -741.754 where: short stacking energy: -309.273 Base-Backbone interact. energy: -0.950 local terms energy: -324.556443 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -67.720 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -96.342 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1074.619098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.619098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.398776 (E_RNA) where: Base-Base interactions energy: -766.309 where: short stacking energy: -293.407 Base-Backbone interact. energy: -0.816 local terms energy: -309.274336 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -950.241214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.241214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.634813 (E_RNA) where: Base-Base interactions energy: -646.386 where: short stacking energy: -283.436 Base-Backbone interact. energy: -1.000 local terms energy: -304.249678 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -85.221 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -919.093708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.093708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.518370 (E_RNA) where: Base-Base interactions energy: -630.178 where: short stacking energy: -251.086 Base-Backbone interact. energy: -4.460 local terms energy: -285.880946 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -64.731 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -922.540390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.540390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.633769 (E_RNA) where: Base-Base interactions energy: -632.663 where: short stacking energy: -285.728 Base-Backbone interact. energy: -0.903 local terms energy: -290.068607 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -65.952 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -854.856602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.856602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.517854 (E_RNA) where: Base-Base interactions energy: -578.293 where: short stacking energy: -248.458 Base-Backbone interact. energy: -0.220 local terms energy: -279.004257 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -73.724 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -841.724090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.724090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.815532 (E_RNA) where: Base-Base interactions energy: -585.012 where: short stacking energy: -246.625 Base-Backbone interact. energy: -0.019 local terms energy: -259.784611 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -769.045476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.045476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.906390 (E_RNA) where: Base-Base interactions energy: -512.513 where: short stacking energy: -231.615 Base-Backbone interact. energy: -0.112 local terms energy: -262.281181 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -61.515 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -629.727278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.727278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.961739 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -160.690 Base-Backbone interact. energy: 1.002 local terms energy: -242.753583 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 28.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1096.984774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.984774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.490761 (E_RNA) where: Base-Base interactions energy: -751.815 where: short stacking energy: -317.738 Base-Backbone interact. energy: 0.318 local terms energy: -345.994415 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -97.212 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1053.596018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.596018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.774081 (E_RNA) where: Base-Base interactions energy: -718.755 where: short stacking energy: -310.694 Base-Backbone interact. energy: -1.279 local terms energy: -334.740144 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -96.229 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1054.344655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.344655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.907509 (E_RNA) where: Base-Base interactions energy: -754.634 where: short stacking energy: -294.840 Base-Backbone interact. energy: 2.559 local terms energy: -303.833013 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -962.021791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.021791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.523959 (E_RNA) where: Base-Base interactions energy: -660.991 where: short stacking energy: -274.490 Base-Backbone interact. energy: -1.064 local terms energy: -301.468835 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -66.385 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -90.263 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -903.192795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.192795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.981734 (E_RNA) where: Base-Base interactions energy: -619.368 where: short stacking energy: -265.625 Base-Backbone interact. energy: 1.807 local terms energy: -287.421094 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -898.081699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.081699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.008217 (E_RNA) where: Base-Base interactions energy: -612.923 where: short stacking energy: -281.949 Base-Backbone interact. energy: -0.866 local terms energy: -285.219404 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -82.518 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -845.766028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.868174 (E_RNA) where: Base-Base interactions energy: -570.565 where: short stacking energy: -236.709 Base-Backbone interact. energy: -0.994 local terms energy: -276.308983 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -828.049343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.049343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.090818 (E_RNA) where: Base-Base interactions energy: -571.768 where: short stacking energy: -238.125 Base-Backbone interact. energy: 1.310 local terms energy: -259.632852 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -62.587 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: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -796.403764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.403764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.205271 (E_RNA) where: Base-Base interactions energy: -550.289 where: short stacking energy: -222.511 Base-Backbone interact. energy: -1.535 local terms energy: -248.381071 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -58.794 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -693.837652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.837652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.760668 (E_RNA) where: Base-Base interactions energy: -481.380 where: short stacking energy: -191.763 Base-Backbone interact. energy: -1.113 local terms energy: -217.268010 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1094.084417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.084417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.978551 (E_RNA) where: Base-Base interactions energy: -761.251 where: short stacking energy: -326.657 Base-Backbone interact. energy: -1.409 local terms energy: -332.318284 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -70.028 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -100.372 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1051.660785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.660785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.337020 (E_RNA) where: Base-Base interactions energy: -726.049 where: short stacking energy: -318.310 Base-Backbone interact. energy: -0.409 local terms energy: -325.879301 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -97.071 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1031.192142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.192142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.046021 (E_RNA) where: Base-Base interactions energy: -724.140 where: short stacking energy: -277.257 Base-Backbone interact. energy: -0.816 local terms energy: -307.089656 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -75.519 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -970.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.551468 (E_RNA) where: Base-Base interactions energy: -661.221 where: short stacking energy: -305.106 Base-Backbone interact. energy: -0.994 local terms energy: -308.336697 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -88.063 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -925.389947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.389947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.368333 (E_RNA) where: Base-Base interactions energy: -656.581 where: short stacking energy: -278.977 Base-Backbone interact. energy: 0.120 local terms energy: -269.907540 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -71.847 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: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -906.353584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.353584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.104941 (E_RNA) where: Base-Base interactions energy: -627.921 where: short stacking energy: -268.712 Base-Backbone interact. energy: 0.795 local terms energy: -279.978810 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -81.942 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -862.046055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.046055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.296585 (E_RNA) where: Base-Base interactions energy: -600.061 where: short stacking energy: -258.181 Base-Backbone interact. energy: -1.609 local terms energy: -267.626691 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -856.875721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.875721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.397011 (E_RNA) where: Base-Base interactions energy: -584.518 where: short stacking energy: -251.668 Base-Backbone interact. energy: -0.974 local terms energy: -271.904472 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -769.392700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.392700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.999445 (E_RNA) where: Base-Base interactions energy: -512.257 where: short stacking energy: -216.118 Base-Backbone interact. energy: -1.638 local terms energy: -257.104732 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -724.134455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.134455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.005655 (E_RNA) where: Base-Base interactions energy: -514.047 where: short stacking energy: -213.913 Base-Backbone interact. energy: -1.421 local terms energy: -216.538017 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1097.236038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.236038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.271963 (E_RNA) where: Base-Base interactions energy: -759.248 where: short stacking energy: -326.611 Base-Backbone interact. energy: -1.016 local terms energy: -338.007387 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -102.312 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1045.507853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.507853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.868889 (E_RNA) where: Base-Base interactions energy: -710.922 where: short stacking energy: -316.160 Base-Backbone interact. energy: -0.464 local terms energy: -334.482525 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -103.155 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1005.887237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.887237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.273902 (E_RNA) where: Base-Base interactions energy: -691.053 where: short stacking energy: -298.128 Base-Backbone interact. energy: -1.012 local terms energy: -314.208425 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -96.854 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1035.906543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.906543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.333834 (E_RNA) where: Base-Base interactions energy: -721.204 where: short stacking energy: -283.775 Base-Backbone interact. energy: -1.302 local terms energy: -313.828252 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -84.471 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -941.501030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.501030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.411216 (E_RNA) where: Base-Base interactions energy: -628.979 where: short stacking energy: -274.824 Base-Backbone interact. energy: -0.757 local terms energy: -312.675469 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -79.590 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -922.164711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.164711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.163013 (E_RNA) where: Base-Base interactions energy: -638.685 where: short stacking energy: -277.918 Base-Backbone interact. energy: -1.254 local terms energy: -283.224571 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -895.084871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.084871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.836840 (E_RNA) where: Base-Base interactions energy: -640.465 where: short stacking energy: -296.298 Base-Backbone interact. energy: -0.940 local terms energy: -255.432650 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -820.971603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.971603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.589774 (E_RNA) where: Base-Base interactions energy: -575.253 where: short stacking energy: -253.951 Base-Backbone interact. energy: -1.857 local terms energy: -245.479714 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -72.402 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -730.341886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.341886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.383310 (E_RNA) where: Base-Base interactions energy: -501.539 where: short stacking energy: -204.797 Base-Backbone interact. energy: -0.451 local terms energy: -236.393261 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -51.612 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -751.034384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.034384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.106897 (E_RNA) where: Base-Base interactions energy: -516.204 where: short stacking energy: -233.951 Base-Backbone interact. energy: -0.697 local terms energy: -240.206174 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 6.073 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1082.537633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.537633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.796971 (E_RNA) where: Base-Base interactions energy: -748.586 where: short stacking energy: -321.517 Base-Backbone interact. energy: -0.478 local terms energy: -333.733196 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -69.027 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -97.407 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1053.278837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.278837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.312907 (E_RNA) where: Base-Base interactions energy: -732.973 where: short stacking energy: -317.891 Base-Backbone interact. energy: -0.910 local terms energy: -320.429614 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -100.456 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1028.982538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.982538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.896556 (E_RNA) where: Base-Base interactions energy: -704.075 where: short stacking energy: -320.464 Base-Backbone interact. energy: -0.933 local terms energy: -324.889245 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -103.062 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1030.018995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.018995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.579590 (E_RNA) where: Base-Base interactions energy: -714.489 where: short stacking energy: -297.849 Base-Backbone interact. energy: -1.204 local terms energy: -314.885895 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -93.152 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -924.071328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.071328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.970839 (E_RNA) where: Base-Base interactions energy: -636.768 where: short stacking energy: -277.661 Base-Backbone interact. energy: -1.458 local terms energy: -286.744741 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -77.430 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -888.676628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.676628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.326877 (E_RNA) where: Base-Base interactions energy: -610.084 where: short stacking energy: -268.242 Base-Backbone interact. energy: -0.478 local terms energy: -278.765229 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -872.126851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.126851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.805256 (E_RNA) where: Base-Base interactions energy: -593.148 where: short stacking energy: -256.795 Base-Backbone interact. energy: -2.769 local terms energy: -281.888897 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -71.830 Dist. restrs. and SS energy: 5.678 (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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -848.031063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.031063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.266434 (E_RNA) where: Base-Base interactions energy: -581.489 where: short stacking energy: -257.028 Base-Backbone interact. energy: -0.245 local terms energy: -269.531995 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -721.385920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.385920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.474001 (E_RNA) where: Base-Base interactions energy: -501.009 where: short stacking energy: -208.103 Base-Backbone interact. energy: 0.453 local terms energy: -229.917489 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -745.169395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.169395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.374640 (E_RNA) where: Base-Base interactions energy: -502.303 where: short stacking energy: -209.961 Base-Backbone interact. energy: -1.260 local terms energy: -243.810748 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1091.476631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.476631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.316886 (E_RNA) where: Base-Base interactions energy: -760.502 where: short stacking energy: -314.208 Base-Backbone interact. energy: -1.622 local terms energy: -330.193014 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -96.740 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1051.339038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.339038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.331182 (E_RNA) where: Base-Base interactions energy: -732.263 where: short stacking energy: -318.296 Base-Backbone interact. energy: -0.850 local terms energy: -319.218603 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -97.133 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1024.287203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.287203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.871206 (E_RNA) where: Base-Base interactions energy: -701.012 where: short stacking energy: -310.878 Base-Backbone interact. energy: 0.870 local terms energy: -324.728765 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -97.240 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -988.439772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.439772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.372365 (E_RNA) where: Base-Base interactions energy: -689.642 where: short stacking energy: -296.675 Base-Backbone interact. energy: -0.054 local terms energy: -299.677118 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -87.382 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -907.349501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.349501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.356211 (E_RNA) where: Base-Base interactions energy: -609.655 where: short stacking energy: -262.605 Base-Backbone interact. energy: -1.297 local terms energy: -297.404360 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -880.299480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.299480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.847285 (E_RNA) where: Base-Base interactions energy: -611.651 where: short stacking energy: -261.931 Base-Backbone interact. energy: 2.016 local terms energy: -272.212235 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -875.275652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.275652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.109872 (E_RNA) where: Base-Base interactions energy: -597.209 where: short stacking energy: -251.366 Base-Backbone interact. energy: -0.089 local terms energy: -278.812311 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -66.189 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: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -808.634790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.634790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.246190 (E_RNA) where: Base-Base interactions energy: -550.627 where: short stacking energy: -244.065 Base-Backbone interact. energy: -0.458 local terms energy: -260.161372 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -78.146 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -689.311733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.311733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.219877 (E_RNA) where: Base-Base interactions energy: -485.957 where: short stacking energy: -208.720 Base-Backbone interact. energy: -0.502 local terms energy: -207.760901 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 4.908 (S_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: 30 Temperature: 1.350000 Total energy: -742.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.645779 (E_RNA) where: Base-Base interactions energy: -507.033 where: short stacking energy: -215.859 Base-Backbone interact. energy: 0.254 local terms energy: -243.866279 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -47.853 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1099.998987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.998987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.734209 (E_RNA) where: Base-Base interactions energy: -761.596 where: short stacking energy: -309.653 Base-Backbone interact. energy: 0.271 local terms energy: -339.408471 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -70.885 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -93.428 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1055.772418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.772418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.004216 (E_RNA) where: Base-Base interactions energy: -749.565 where: short stacking energy: -330.723 Base-Backbone interact. energy: -0.813 local terms energy: -305.625749 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1036.691354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.691354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.479798 (E_RNA) where: Base-Base interactions energy: -718.786 where: short stacking energy: -297.323 Base-Backbone interact. energy: -0.876 local terms energy: -317.817482 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -95.102 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -967.110349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.804699 (E_RNA) where: Base-Base interactions energy: -669.093 where: short stacking energy: -285.122 Base-Backbone interact. energy: -1.483 local terms energy: -297.228684 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -80.154 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -929.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.437042 (E_RNA) where: Base-Base interactions energy: -635.092 where: short stacking energy: -291.212 Base-Backbone interact. energy: 0.210 local terms energy: -295.555077 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -87.545 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -900.789086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.789086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.617589 (E_RNA) where: Base-Base interactions energy: -616.274 where: short stacking energy: -271.676 Base-Backbone interact. energy: -0.939 local terms energy: -284.404460 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -79.470 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -846.373405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.373405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.120575 (E_RNA) where: Base-Base interactions energy: -582.203 where: short stacking energy: -253.834 Base-Backbone interact. energy: -0.392 local terms energy: -269.525994 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 5.747 (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: 31 Temperature: 1.250000 Total energy: -814.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.312562 (E_RNA) where: Base-Base interactions energy: -555.928 where: short stacking energy: -226.364 Base-Backbone interact. energy: 0.671 local terms energy: -260.055085 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -663.697573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.697573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.804779 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -195.191 Base-Backbone interact. energy: -1.309 local terms energy: -235.143050 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -45.607 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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -726.625200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.625200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.893299 (E_RNA) where: Base-Base interactions energy: -507.175 where: short stacking energy: -202.238 Base-Backbone interact. energy: -2.660 local terms energy: -221.058492 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 4.268 (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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1081.355323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.355323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.829757 (E_RNA) where: Base-Base interactions energy: -751.670 where: short stacking energy: -305.211 Base-Backbone interact. energy: -0.600 local terms energy: -329.559883 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -67.435 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1044.472223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.472223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.187038 (E_RNA) where: Base-Base interactions energy: -720.581 where: short stacking energy: -307.912 Base-Backbone interact. energy: -0.875 local terms energy: -323.731614 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -91.664 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1024.312699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.312699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.931494 (E_RNA) where: Base-Base interactions energy: -696.547 where: short stacking energy: -307.517 Base-Backbone interact. energy: -0.685 local terms energy: -327.700013 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -99.108 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -979.019446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.019446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.801204 (E_RNA) where: Base-Base interactions energy: -687.816 where: short stacking energy: -286.095 Base-Backbone interact. energy: -0.636 local terms energy: -291.349282 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -83.458 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -949.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.461458 (E_RNA) where: Base-Base interactions energy: -646.662 where: short stacking energy: -277.027 Base-Backbone interact. energy: -0.565 local terms energy: -302.234575 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -79.870 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -920.104816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.104816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.681554 (E_RNA) where: Base-Base interactions energy: -644.609 where: short stacking energy: -262.134 Base-Backbone interact. energy: -1.178 local terms energy: -275.894517 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -811.376289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.376289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.702801 (E_RNA) where: Base-Base interactions energy: -560.483 where: short stacking energy: -240.762 Base-Backbone interact. energy: -0.989 local terms energy: -256.231052 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -71.527 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -828.303290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.303290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.283497 (E_RNA) where: Base-Base interactions energy: -569.650 where: short stacking energy: -237.387 Base-Backbone interact. energy: -1.067 local terms energy: -261.566516 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -749.374386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.374386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.358038 (E_RNA) where: Base-Base interactions energy: -513.488 where: short stacking energy: -231.594 Base-Backbone interact. energy: -1.535 local terms energy: -243.335152 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -687.149432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.149432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.316770 (E_RNA) where: Base-Base interactions energy: -458.246 where: short stacking energy: -200.017 Base-Backbone interact. energy: -0.723 local terms energy: -236.347768 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -51.526 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: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1085.260427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.260427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.861334 (E_RNA) where: Base-Base interactions energy: -758.604 where: short stacking energy: -324.464 Base-Backbone interact. energy: -2.066 local terms energy: -325.191717 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -97.570 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1043.175042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.175042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.779459 (E_RNA) where: Base-Base interactions energy: -719.038 where: short stacking energy: -307.204 Base-Backbone interact. energy: -1.377 local terms energy: -323.364721 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -62.718 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -91.210 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: 33 Temperature: 1.000000 Total energy: -1059.652921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.652921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.714957 (E_RNA) where: Base-Base interactions energy: -728.962 where: short stacking energy: -324.614 Base-Backbone interact. energy: -0.817 local terms energy: -330.936618 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -103.356 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -980.358519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.358519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.999758 (E_RNA) where: Base-Base interactions energy: -674.426 where: short stacking energy: -289.670 Base-Backbone interact. energy: -1.035 local terms energy: -305.538892 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -94.056 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -910.588391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.588391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.470265 (E_RNA) where: Base-Base interactions energy: -648.803 where: short stacking energy: -256.530 Base-Backbone interact. energy: -0.254 local terms energy: -263.413304 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -938.473332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.473332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.876599 (E_RNA) where: Base-Base interactions energy: -658.775 where: short stacking energy: -278.464 Base-Backbone interact. energy: 1.530 local terms energy: -282.631878 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -85.115 Dist. restrs. and SS energy: 1.403 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -809.457866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.457866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.121216 (E_RNA) where: Base-Base interactions energy: -531.077 where: short stacking energy: -233.194 Base-Backbone interact. energy: -0.042 local terms energy: -280.002076 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -840.495087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.495087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.924162 (E_RNA) where: Base-Base interactions energy: -579.196 where: short stacking energy: -242.091 Base-Backbone interact. energy: -0.296 local terms energy: -263.432047 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -747.432680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.432680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.115068 (E_RNA) where: Base-Base interactions energy: -505.114 where: short stacking energy: -208.668 Base-Backbone interact. energy: -1.618 local terms energy: -246.382955 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -55.747 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -732.739572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.739572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.516897 (E_RNA) where: Base-Base interactions energy: -504.365 where: short stacking energy: -221.568 Base-Backbone interact. energy: 0.857 local terms energy: -237.008538 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1087.405446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.405446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.291950 (E_RNA) where: Base-Base interactions energy: -747.154 where: short stacking energy: -310.521 Base-Backbone interact. energy: -1.340 local terms energy: -339.798297 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -74.980 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -94.243 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1048.789009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.789009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.186486 (E_RNA) where: Base-Base interactions energy: -740.325 where: short stacking energy: -316.428 Base-Backbone interact. energy: -0.801 local terms energy: -308.060916 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1005.289024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.289024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.786917 (E_RNA) where: Base-Base interactions energy: -707.341 where: short stacking energy: -293.508 Base-Backbone interact. energy: -0.412 local terms energy: -298.033022 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1018.665553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.665553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.067826 (E_RNA) where: Base-Base interactions energy: -701.846 where: short stacking energy: -295.765 Base-Backbone interact. energy: -0.485 local terms energy: -316.737201 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -97.245 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -963.563599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.563599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.842482 (E_RNA) where: Base-Base interactions energy: -671.367 where: short stacking energy: -290.729 Base-Backbone interact. energy: -1.412 local terms energy: -292.063346 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -86.627 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -952.252126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.252126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.071209 (E_RNA) where: Base-Base interactions energy: -669.166 where: short stacking energy: -280.080 Base-Backbone interact. energy: -0.449 local terms energy: -283.455463 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -870.323901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.323901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.707034 (E_RNA) where: Base-Base interactions energy: -607.532 where: short stacking energy: -265.067 Base-Backbone interact. energy: 0.491 local terms energy: -264.666630 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -66.960 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -66.256 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: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -782.224737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.224737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.571503 (E_RNA) where: Base-Base interactions energy: -512.036 where: short stacking energy: -217.753 Base-Backbone interact. energy: -0.712 local terms energy: -271.823793 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -738.387162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.387162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.633335 (E_RNA) where: Base-Base interactions energy: -521.690 where: short stacking energy: -218.824 Base-Backbone interact. energy: -0.237 local terms energy: -222.706637 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -746.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.092749 (E_RNA) where: Base-Base interactions energy: -521.495 where: short stacking energy: -218.928 Base-Backbone interact. energy: 1.862 local terms energy: -231.459383 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1083.059112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.059112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.788463 (E_RNA) where: Base-Base interactions energy: -747.019 where: short stacking energy: -311.443 Base-Backbone interact. energy: -1.516 local terms energy: -335.253657 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -92.844 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1032.222493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.222493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.109369 (E_RNA) where: Base-Base interactions energy: -708.205 where: short stacking energy: -303.207 Base-Backbone interact. energy: -2.012 local terms energy: -322.892945 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -95.039 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1047.320132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.320132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.654158 (E_RNA) where: Base-Base interactions energy: -730.485 where: short stacking energy: -297.202 Base-Backbone interact. energy: -0.089 local terms energy: -317.079975 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -92.901 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -961.149853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.149853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.539280 (E_RNA) where: Base-Base interactions energy: -671.979 where: short stacking energy: -291.536 Base-Backbone interact. energy: -0.523 local terms energy: -289.036986 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -87.046 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -989.311327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.311327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.484782 (E_RNA) where: Base-Base interactions energy: -679.383 where: short stacking energy: -294.771 Base-Backbone interact. energy: 0.482 local terms energy: -311.583501 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -92.069 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -942.860183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.860183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.900546 (E_RNA) where: Base-Base interactions energy: -656.613 where: short stacking energy: -279.527 Base-Backbone interact. energy: -1.400 local terms energy: -285.887144 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -77.402 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -856.086430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.086430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.659421 (E_RNA) where: Base-Base interactions energy: -579.986 where: short stacking energy: -241.912 Base-Backbone interact. energy: 0.246 local terms energy: -278.918679 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -787.993783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.993783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.930322 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -228.908 Base-Backbone interact. energy: -0.429 local terms energy: -256.481373 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -69.388 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -776.123101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.123101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.618441 (E_RNA) where: Base-Base interactions energy: -539.150 where: short stacking energy: -220.506 Base-Backbone interact. energy: -0.286 local terms energy: -239.182573 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -757.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.329881 (E_RNA) where: Base-Base interactions energy: -528.513 where: short stacking energy: -227.887 Base-Backbone interact. energy: -0.996 local terms energy: -233.820639 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -66.183 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: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1091.964985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.964985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.799088 (E_RNA) where: Base-Base interactions energy: -750.580 where: short stacking energy: -316.504 Base-Backbone interact. energy: -0.832 local terms energy: -341.386412 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -101.769 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1037.899681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.899681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.922762 (E_RNA) where: Base-Base interactions energy: -709.162 where: short stacking energy: -304.003 Base-Backbone interact. energy: -2.321 local terms energy: -327.439119 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -91.863 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1037.110050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.110050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.512370 (E_RNA) where: Base-Base interactions energy: -704.282 where: short stacking energy: -298.867 Base-Backbone interact. energy: -2.455 local terms energy: -330.775450 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -94.822 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -978.558226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.558226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.653495 (E_RNA) where: Base-Base interactions energy: -684.205 where: short stacking energy: -275.021 Base-Backbone interact. energy: 0.834 local terms energy: -296.282220 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -81.387 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -983.792868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.792868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.541265 (E_RNA) where: Base-Base interactions energy: -696.475 where: short stacking energy: -293.390 Base-Backbone interact. energy: -0.444 local terms energy: -287.622132 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -88.974 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -930.982790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.982790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.650846 (E_RNA) where: Base-Base interactions energy: -652.256 where: short stacking energy: -266.948 Base-Backbone interact. energy: -2.089 local terms energy: -277.306190 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -826.721756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.721756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.351823 (E_RNA) where: Base-Base interactions energy: -560.645 where: short stacking energy: -247.161 Base-Backbone interact. energy: -1.119 local terms energy: -270.587765 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -831.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.819881 (E_RNA) where: Base-Base interactions energy: -578.457 where: short stacking energy: -230.804 Base-Backbone interact. energy: -0.405 local terms energy: -253.958420 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -62.847 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -760.939451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.939451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.579417 (E_RNA) where: Base-Base interactions energy: -505.488 where: short stacking energy: -206.979 Base-Backbone interact. energy: -0.384 local terms energy: -259.707711 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -774.507867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.507867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.355220 (E_RNA) where: Base-Base interactions energy: -521.448 where: short stacking energy: -215.549 Base-Backbone interact. energy: -0.003 local terms energy: -257.904526 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1083.235407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.235407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.939016 (E_RNA) where: Base-Base interactions energy: -752.385 where: short stacking energy: -315.877 Base-Backbone interact. energy: -0.797 local terms energy: -330.757094 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -93.836 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1042.231932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.231932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.611546 (E_RNA) where: Base-Base interactions energy: -715.276 where: short stacking energy: -305.490 Base-Backbone interact. energy: -0.022 local terms energy: -327.313879 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -75.043 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -97.491 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1028.491430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.491430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.208012 (E_RNA) where: Base-Base interactions energy: -712.923 where: short stacking energy: -312.039 Base-Backbone interact. energy: -0.904 local terms energy: -315.381303 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -98.344 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1009.836392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.836392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.956772 (E_RNA) where: Base-Base interactions energy: -685.020 where: short stacking energy: -286.055 Base-Backbone interact. energy: -0.747 local terms energy: -325.189857 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -89.497 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: 37 Temperature: 1.100000 Total energy: -940.497076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.497076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.359737 (E_RNA) where: Base-Base interactions energy: -652.452 where: short stacking energy: -283.757 Base-Backbone interact. energy: 0.320 local terms energy: -289.227924 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -923.775341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.775341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.756734 (E_RNA) where: Base-Base interactions energy: -637.104 where: short stacking energy: -264.726 Base-Backbone interact. energy: -1.614 local terms energy: -286.038625 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -814.953059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.953059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.055312 (E_RNA) where: Base-Base interactions energy: -565.464 where: short stacking energy: -226.734 Base-Backbone interact. energy: 0.290 local terms energy: -253.881212 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -797.173598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.173598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.643337 (E_RNA) where: Base-Base interactions energy: -553.207 where: short stacking energy: -239.854 Base-Backbone interact. energy: -0.365 local terms energy: -248.070488 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -61.108 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -767.778128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.778128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.619511 (E_RNA) where: Base-Base interactions energy: -524.230 where: short stacking energy: -204.652 Base-Backbone interact. energy: -1.896 local terms energy: -242.493454 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -774.699146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.699146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.443133 (E_RNA) where: Base-Base interactions energy: -541.996 where: short stacking energy: -220.090 Base-Backbone interact. energy: -1.653 local terms energy: -234.794735 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1093.080938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.080938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.520363 (E_RNA) where: Base-Base interactions energy: -762.539 where: short stacking energy: -322.369 Base-Backbone interact. energy: -1.842 local terms energy: -329.138820 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -67.799 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -96.911 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1072.138224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.138224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.827667 (E_RNA) where: Base-Base interactions energy: -731.045 where: short stacking energy: -318.296 Base-Backbone interact. energy: -0.455 local terms energy: -341.326898 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -70.836 flat angles P-C4'-P energy: -51.823 tors. eta vs tors. theta energy: -105.189 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: 38 Temperature: 1.000000 Total energy: -1016.517951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.517951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.209880 (E_RNA) where: Base-Base interactions energy: -701.334 where: short stacking energy: -305.385 Base-Backbone interact. energy: -0.668 local terms energy: -315.208302 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -91.244 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: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -983.012685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.012685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.711014 (E_RNA) where: Base-Base interactions energy: -664.653 where: short stacking energy: -292.188 Base-Backbone interact. energy: -0.351 local terms energy: -319.706999 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -92.327 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -946.726970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.726970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.611886 (E_RNA) where: Base-Base interactions energy: -656.626 where: short stacking energy: -279.158 Base-Backbone interact. energy: -1.272 local terms energy: -289.714543 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -82.826 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -928.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.536467 (E_RNA) where: Base-Base interactions energy: -630.770 where: short stacking energy: -254.090 Base-Backbone interact. energy: -2.182 local terms energy: -295.583658 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -814.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.373584 (E_RNA) where: Base-Base interactions energy: -558.025 where: short stacking energy: -228.068 Base-Backbone interact. energy: -0.790 local terms energy: -257.557868 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -816.260487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.260487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.961244 (E_RNA) where: Base-Base interactions energy: -564.285 where: short stacking energy: -250.847 Base-Backbone interact. energy: -1.889 local terms energy: -251.787101 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -761.406600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.406600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.948305 (E_RNA) where: Base-Base interactions energy: -520.801 where: short stacking energy: -210.397 Base-Backbone interact. energy: 1.298 local terms energy: -245.445419 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -762.356106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.356106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.765718 (E_RNA) where: Base-Base interactions energy: -525.926 where: short stacking energy: -223.147 Base-Backbone interact. energy: 0.685 local terms energy: -240.523966 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -57.428 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1093.133792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.133792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.545993 (E_RNA) where: Base-Base interactions energy: -764.799 where: short stacking energy: -329.777 Base-Backbone interact. energy: -1.468 local terms energy: -327.279361 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -98.674 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1067.856343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.856343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.452823 (E_RNA) where: Base-Base interactions energy: -742.455 where: short stacking energy: -305.636 Base-Backbone interact. energy: -0.848 local terms energy: -325.150177 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -99.466 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1013.155620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.155620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.676008 (E_RNA) where: Base-Base interactions energy: -700.544 where: short stacking energy: -301.887 Base-Backbone interact. energy: -0.646 local terms energy: -312.485771 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -97.504 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1005.651450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.651450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.672283 (E_RNA) where: Base-Base interactions energy: -691.838 where: short stacking energy: -286.076 Base-Backbone interact. energy: -0.133 local terms energy: -314.701339 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -46.433 tors. eta vs tors. theta energy: -87.605 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: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -992.283282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.283282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.841781 (E_RNA) where: Base-Base interactions energy: -691.411 where: short stacking energy: -307.998 Base-Backbone interact. energy: -1.840 local terms energy: -299.590473 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -95.092 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -952.374300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.374300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.102267 (E_RNA) where: Base-Base interactions energy: -655.746 where: short stacking energy: -289.598 Base-Backbone interact. energy: 0.632 local terms energy: -297.988255 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -84.327 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -829.179704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.179704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.812360 (E_RNA) where: Base-Base interactions energy: -571.378 where: short stacking energy: -236.240 Base-Backbone interact. energy: -0.620 local terms energy: -259.813886 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -811.931396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.931396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.294072 (E_RNA) where: Base-Base interactions energy: -558.414 where: short stacking energy: -226.963 Base-Backbone interact. energy: -1.198 local terms energy: -253.682100 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -826.961420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.961420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.357059 (E_RNA) where: Base-Base interactions energy: -593.639 where: short stacking energy: -253.360 Base-Backbone interact. energy: -2.151 local terms energy: -232.567389 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -65.961 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -774.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.713431 (E_RNA) where: Base-Base interactions energy: -526.776 where: short stacking energy: -222.781 Base-Backbone interact. energy: -0.922 local terms energy: -249.015309 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1094.015021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.015021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.312953 (E_RNA) where: Base-Base interactions energy: -755.272 where: short stacking energy: -329.627 Base-Backbone interact. energy: -1.623 local terms energy: -337.417461 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -98.996 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1068.407296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.407296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.810558 (E_RNA) where: Base-Base interactions energy: -747.259 where: short stacking energy: -308.701 Base-Backbone interact. energy: -0.428 local terms energy: -321.123186 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -67.407 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -100.679 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1053.369703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.369703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.739521 (E_RNA) where: Base-Base interactions energy: -725.333 where: short stacking energy: -314.931 Base-Backbone interact. energy: -0.885 local terms energy: -327.521249 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -100.536 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1021.109404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.109404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.637471 (E_RNA) where: Base-Base interactions energy: -704.244 where: short stacking energy: -297.190 Base-Backbone interact. energy: -0.284 local terms energy: -317.109662 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -98.810 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -960.534872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.534872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.640514 (E_RNA) where: Base-Base interactions energy: -654.345 where: short stacking energy: -281.077 Base-Backbone interact. energy: -2.042 local terms energy: -305.253777 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -92.954 Dist. restrs. and SS energy: 1.106 (S_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: 40 Temperature: 1.150000 Total energy: -911.055091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.055091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.104038 (E_RNA) where: Base-Base interactions energy: -630.519 where: short stacking energy: -250.870 Base-Backbone interact. energy: -0.747 local terms energy: -281.838221 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -825.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.310090 (E_RNA) where: Base-Base interactions energy: -567.491 where: short stacking energy: -248.177 Base-Backbone interact. energy: -0.480 local terms energy: -263.339160 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -804.824171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.824171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.528589 (E_RNA) where: Base-Base interactions energy: -549.151 where: short stacking energy: -233.786 Base-Backbone interact. energy: -0.967 local terms energy: -257.409791 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -62.974 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -802.857685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.857685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.190758 (E_RNA) where: Base-Base interactions energy: -557.526 where: short stacking energy: -231.433 Base-Backbone interact. energy: -0.743 local terms energy: -244.921809 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -773.042316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.042316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.397706 (E_RNA) where: Base-Base interactions energy: -543.995 where: short stacking energy: -212.029 Base-Backbone interact. energy: -1.964 local terms energy: -232.438417 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 5.355 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1102.236796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.236796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.945859 (E_RNA) where: Base-Base interactions energy: -762.457 where: short stacking energy: -334.193 Base-Backbone interact. energy: -0.564 local terms energy: -339.925379 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1072.225413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.225413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.107021 (E_RNA) where: Base-Base interactions energy: -748.203 where: short stacking energy: -323.852 Base-Backbone interact. energy: -1.501 local terms energy: -323.403104 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -49.716 tors. eta vs tors. theta energy: -101.792 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: 41 Temperature: 1.000000 Total energy: -1030.962034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.962034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.760217 (E_RNA) where: Base-Base interactions energy: -723.951 where: short stacking energy: -320.430 Base-Backbone interact. energy: 0.115 local terms energy: -307.924048 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -91.552 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1040.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.283761 (E_RNA) where: Base-Base interactions energy: -737.382 where: short stacking energy: -292.707 Base-Backbone interact. energy: -2.291 local terms energy: -301.610602 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -968.851011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.851011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.522030 (E_RNA) where: Base-Base interactions energy: -655.687 where: short stacking energy: -289.640 Base-Backbone interact. energy: -0.242 local terms energy: -313.593031 where: bonds (distance) C4'-P energy: -60.362 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -96.289 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -913.812135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.812135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.790251 (E_RNA) where: Base-Base interactions energy: -616.125 where: short stacking energy: -285.757 Base-Backbone interact. energy: -1.217 local terms energy: -298.448077 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -839.616502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.616502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.351864 (E_RNA) where: Base-Base interactions energy: -586.039 where: short stacking energy: -245.356 Base-Backbone interact. energy: -0.055 local terms energy: -258.258393 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -59.862 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -813.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.532786 (E_RNA) where: Base-Base interactions energy: -557.159 where: short stacking energy: -235.299 Base-Backbone interact. energy: -0.134 local terms energy: -259.240197 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -786.205711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.205711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.564207 (E_RNA) where: Base-Base interactions energy: -537.002 where: short stacking energy: -219.306 Base-Backbone interact. energy: -0.825 local terms energy: -249.737710 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -763.111655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.111655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.190097 (E_RNA) where: Base-Base interactions energy: -543.211 where: short stacking energy: -223.885 Base-Backbone interact. energy: -0.605 local terms energy: -222.373792 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 3.078 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1092.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.239987 (E_RNA) where: Base-Base interactions energy: -758.761 where: short stacking energy: -327.270 Base-Backbone interact. energy: -1.678 local terms energy: -332.800751 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -104.973 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1091.576242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.576242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.170166 (E_RNA) where: Base-Base interactions energy: -749.941 where: short stacking energy: -326.709 Base-Backbone interact. energy: -1.413 local terms energy: -340.815609 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1038.200188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.200188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.512313 (E_RNA) where: Base-Base interactions energy: -724.229 where: short stacking energy: -276.720 Base-Backbone interact. energy: -1.092 local terms energy: -314.191492 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -90.111 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1010.149431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.149431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.213586 (E_RNA) where: Base-Base interactions energy: -695.001 where: short stacking energy: -310.085 Base-Backbone interact. energy: -0.136 local terms energy: -316.077304 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -959.590170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.590170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.895428 (E_RNA) where: Base-Base interactions energy: -668.684 where: short stacking energy: -276.363 Base-Backbone interact. energy: 0.902 local terms energy: -292.113430 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -79.343 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -900.850364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.850364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.874139 (E_RNA) where: Base-Base interactions energy: -616.260 where: short stacking energy: -259.765 Base-Backbone interact. energy: 0.358 local terms energy: -285.972469 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -77.525 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -840.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.396234 (E_RNA) where: Base-Base interactions energy: -572.491 where: short stacking energy: -232.683 Base-Backbone interact. energy: -0.966 local terms energy: -272.939004 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -821.267537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.267537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.361187 (E_RNA) where: Base-Base interactions energy: -573.940 where: short stacking energy: -245.708 Base-Backbone interact. energy: 1.914 local terms energy: -251.335754 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -830.479844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.479844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.592061 (E_RNA) where: Base-Base interactions energy: -576.973 where: short stacking energy: -237.884 Base-Backbone interact. energy: 0.693 local terms energy: -255.312123 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -751.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.563789 (E_RNA) where: Base-Base interactions energy: -507.543 where: short stacking energy: -208.722 Base-Backbone interact. energy: -2.358 local terms energy: -247.662237 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1106.731901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.731901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.448323 (E_RNA) where: Base-Base interactions energy: -767.141 where: short stacking energy: -343.261 Base-Backbone interact. energy: 0.043 local terms energy: -340.350399 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -53.131 tors. eta vs tors. theta energy: -103.796 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1069.331349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.331349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.359195 (E_RNA) where: Base-Base interactions energy: -746.749 where: short stacking energy: -301.109 Base-Backbone interact. energy: -1.038 local terms energy: -323.572388 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -98.687 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1047.942116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.942116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.615910 (E_RNA) where: Base-Base interactions energy: -727.136 where: short stacking energy: -308.788 Base-Backbone interact. energy: -0.336 local terms energy: -322.143236 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -96.433 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1007.240986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.240986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.662317 (E_RNA) where: Base-Base interactions energy: -686.972 where: short stacking energy: -288.556 Base-Backbone interact. energy: -1.711 local terms energy: -318.979620 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -93.595 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -947.321395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.321395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.120563 (E_RNA) where: Base-Base interactions energy: -667.331 where: short stacking energy: -279.990 Base-Backbone interact. energy: -1.702 local terms energy: -281.087834 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -908.023204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.023204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.654530 (E_RNA) where: Base-Base interactions energy: -627.460 where: short stacking energy: -271.540 Base-Backbone interact. energy: -2.207 local terms energy: -280.988143 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -65.807 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -82.772 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -877.665468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.665468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.558686 (E_RNA) where: Base-Base interactions energy: -615.198 where: short stacking energy: -274.381 Base-Backbone interact. energy: -1.679 local terms energy: -261.682352 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -70.906 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -859.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.293405 (E_RNA) where: Base-Base interactions energy: -592.097 where: short stacking energy: -240.477 Base-Backbone interact. energy: -0.394 local terms energy: -267.802014 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -813.935210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.935210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.049634 (E_RNA) where: Base-Base interactions energy: -575.447 where: short stacking energy: -235.379 Base-Backbone interact. energy: -0.581 local terms energy: -239.021847 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -744.784888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.784888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.022503 (E_RNA) where: Base-Base interactions energy: -515.138 where: short stacking energy: -208.574 Base-Backbone interact. energy: -0.532 local terms energy: -231.352813 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1109.325300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.325300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.610164 (E_RNA) where: Base-Base interactions energy: -758.965 where: short stacking energy: -337.036 Base-Backbone interact. energy: -2.151 local terms energy: -348.495069 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -107.148 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1064.691370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.691370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.379800 (E_RNA) where: Base-Base interactions energy: -728.040 where: short stacking energy: -313.569 Base-Backbone interact. energy: -2.071 local terms energy: -335.268783 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -72.913 flat angles P-C4'-P energy: -50.201 tors. eta vs tors. theta energy: -96.943 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1075.389162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.389162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.063617 (E_RNA) where: Base-Base interactions energy: -751.470 where: short stacking energy: -335.595 Base-Backbone interact. energy: -1.396 local terms energy: -323.197585 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -67.616 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -101.731 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -996.570063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.570063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.206230 (E_RNA) where: Base-Base interactions energy: -685.742 where: short stacking energy: -291.217 Base-Backbone interact. energy: -0.281 local terms energy: -311.182843 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -90.716 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -941.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.415204 (E_RNA) where: Base-Base interactions energy: -651.449 where: short stacking energy: -281.090 Base-Backbone interact. energy: -0.700 local terms energy: -290.265818 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -85.432 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -899.482142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.482142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.444765 (E_RNA) where: Base-Base interactions energy: -616.626 where: short stacking energy: -265.389 Base-Backbone interact. energy: -0.216 local terms energy: -283.602078 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -79.850 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -826.762642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.762642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.016820 (E_RNA) where: Base-Base interactions energy: -564.214 where: short stacking energy: -237.125 Base-Backbone interact. energy: -2.048 local terms energy: -262.754551 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 2.254 (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: 44 Temperature: 1.250000 Total energy: -832.083191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.083191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.772763 (E_RNA) where: Base-Base interactions energy: -599.649 where: short stacking energy: -237.971 Base-Backbone interact. energy: 0.401 local terms energy: -234.524407 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -818.477132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.477132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.052155 (E_RNA) where: Base-Base interactions energy: -563.477 where: short stacking energy: -246.106 Base-Backbone interact. energy: -0.620 local terms energy: -255.955552 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -754.606209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.606209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.604214 (E_RNA) where: Base-Base interactions energy: -518.428 where: short stacking energy: -207.942 Base-Backbone interact. energy: -0.036 local terms energy: -239.140508 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1099.564340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.564340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.085169 (E_RNA) where: Base-Base interactions energy: -747.702 where: short stacking energy: -326.307 Base-Backbone interact. energy: -1.284 local terms energy: -351.099414 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -105.740 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1056.761528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.761528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.195334 (E_RNA) where: Base-Base interactions energy: -724.612 where: short stacking energy: -310.118 Base-Backbone interact. energy: -0.150 local terms energy: -332.433753 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -90.623 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1071.072160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.072160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.797310 (E_RNA) where: Base-Base interactions energy: -746.795 where: short stacking energy: -328.412 Base-Backbone interact. energy: -1.224 local terms energy: -323.778159 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -101.458 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -992.319340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.319340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.395504 (E_RNA) where: Base-Base interactions energy: -690.329 where: short stacking energy: -303.927 Base-Backbone interact. energy: -0.680 local terms energy: -302.386635 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -90.174 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -982.868721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.868721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.527757 (E_RNA) where: Base-Base interactions energy: -671.183 where: short stacking energy: -289.537 Base-Backbone interact. energy: -0.625 local terms energy: -311.719648 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -98.567 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -831.160081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.160081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.905303 (E_RNA) where: Base-Base interactions energy: -567.463 where: short stacking energy: -227.725 Base-Backbone interact. energy: -0.886 local terms energy: -268.555942 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -872.869672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.869672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.626023 (E_RNA) where: Base-Base interactions energy: -606.308 where: short stacking energy: -261.471 Base-Backbone interact. energy: -2.470 local terms energy: -265.848177 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -80.334 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -837.470618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.470618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.695982 (E_RNA) where: Base-Base interactions energy: -578.207 where: short stacking energy: -245.977 Base-Backbone interact. energy: 0.671 local terms energy: -261.160281 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -72.998 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -828.376896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.376896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.096909 (E_RNA) where: Base-Base interactions energy: -579.830 where: short stacking energy: -239.467 Base-Backbone interact. energy: -0.795 local terms energy: -248.471951 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -73.342 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: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -737.517855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.709540 (E_RNA) where: Base-Base interactions energy: -523.431 where: short stacking energy: -220.035 Base-Backbone interact. energy: 0.297 local terms energy: -216.575935 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -52.987 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: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1114.283025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.283025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.377397 (E_RNA) where: Base-Base interactions energy: -774.904 where: short stacking energy: -333.872 Base-Backbone interact. energy: -1.037 local terms energy: -339.436392 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -102.089 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: 46 Temperature: 0.950000 Total energy: -1071.447974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.447974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.479596 (E_RNA) where: Base-Base interactions energy: -748.029 where: short stacking energy: -312.121 Base-Backbone interact. energy: -0.160 local terms energy: -324.290809 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -94.678 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1083.192019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.192019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.214096 (E_RNA) where: Base-Base interactions energy: -746.110 where: short stacking energy: -324.155 Base-Backbone interact. energy: -2.242 local terms energy: -335.862054 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -95.949 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -979.196129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.196129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.856991 (E_RNA) where: Base-Base interactions energy: -681.858 where: short stacking energy: -305.210 Base-Backbone interact. energy: 0.329 local terms energy: -298.327554 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -93.145 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -986.837903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.837903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.494393 (E_RNA) where: Base-Base interactions energy: -679.549 where: short stacking energy: -290.659 Base-Backbone interact. energy: -0.496 local terms energy: -307.449410 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -90.899 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -830.895592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.895592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.691699 (E_RNA) where: Base-Base interactions energy: -570.980 where: short stacking energy: -235.117 Base-Backbone interact. energy: -1.593 local terms energy: -261.118399 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -849.656119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.656119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.943015 (E_RNA) where: Base-Base interactions energy: -583.288 where: short stacking energy: -251.282 Base-Backbone interact. energy: -1.568 local terms energy: -266.086830 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -841.385668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.385668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.552590 (E_RNA) where: Base-Base interactions energy: -592.425 where: short stacking energy: -252.691 Base-Backbone interact. energy: -1.571 local terms energy: -248.557407 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -859.174421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.174421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.280707 (E_RNA) where: Base-Base interactions energy: -589.161 where: short stacking energy: -244.935 Base-Backbone interact. energy: -0.330 local terms energy: -270.790029 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: 1.106 (S_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: 46 Temperature: 1.350000 Total energy: -726.157599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.157599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.630727 (E_RNA) where: Base-Base interactions energy: -517.067 where: short stacking energy: -211.213 Base-Backbone interact. energy: -0.934 local terms energy: -209.629745 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -52.599 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1118.637473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.637473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.486531 (E_RNA) where: Base-Base interactions energy: -762.808 where: short stacking energy: -330.615 Base-Backbone interact. energy: -0.218 local terms energy: -356.460334 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -105.876 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1071.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.849598 (E_RNA) where: Base-Base interactions energy: -742.742 where: short stacking energy: -330.550 Base-Backbone interact. energy: -1.891 local terms energy: -328.215748 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -101.185 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1044.863516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.863516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.776162 (E_RNA) where: Base-Base interactions energy: -726.502 where: short stacking energy: -304.900 Base-Backbone interact. energy: -1.364 local terms energy: -317.910141 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -92.791 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -955.878478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.878478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.051796 (E_RNA) where: Base-Base interactions energy: -662.313 where: short stacking energy: -291.086 Base-Backbone interact. energy: -0.438 local terms energy: -294.300410 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -90.508 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1004.909244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.909244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.211006 (E_RNA) where: Base-Base interactions energy: -702.647 where: short stacking energy: -292.123 Base-Backbone interact. energy: -1.353 local terms energy: -302.211725 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -71.606 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -95.945 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -886.037272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.037272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.413854 (E_RNA) where: Base-Base interactions energy: -594.414 where: short stacking energy: -254.154 Base-Backbone interact. energy: -0.310 local terms energy: -292.690629 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -830.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.945858 (E_RNA) where: Base-Base interactions energy: -582.669 where: short stacking energy: -248.213 Base-Backbone interact. energy: 1.520 local terms energy: -251.796519 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -65.504 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -877.724157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.724157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.357744 (E_RNA) where: Base-Base interactions energy: -625.426 where: short stacking energy: -249.842 Base-Backbone interact. energy: 1.630 local terms energy: -255.561352 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -840.755433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.755433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.776396 (E_RNA) where: Base-Base interactions energy: -588.198 where: short stacking energy: -241.411 Base-Backbone interact. energy: 0.183 local terms energy: -253.761075 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -71.091 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: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -757.891053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.891053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.665405 (E_RNA) where: Base-Base interactions energy: -536.095 where: short stacking energy: -238.942 Base-Backbone interact. energy: 0.211 local terms energy: -227.781118 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1105.969119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.969119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.985805 (E_RNA) where: Base-Base interactions energy: -783.349 where: short stacking energy: -325.907 Base-Backbone interact. energy: -0.458 local terms energy: -323.178302 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -103.028 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1078.608892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.608892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.882343 (E_RNA) where: Base-Base interactions energy: -759.929 where: short stacking energy: -318.027 Base-Backbone interact. energy: -1.034 local terms energy: -317.919340 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -105.236 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1051.360503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.360503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.156589 (E_RNA) where: Base-Base interactions energy: -736.391 where: short stacking energy: -299.084 Base-Backbone interact. energy: -1.470 local terms energy: -315.296274 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -89.612 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -963.221891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.221891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.527434 (E_RNA) where: Base-Base interactions energy: -668.515 where: short stacking energy: -293.182 Base-Backbone interact. energy: -0.640 local terms energy: -294.372201 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -80.469 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1003.620184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.620184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.247844 (E_RNA) where: Base-Base interactions energy: -700.550 where: short stacking energy: -290.579 Base-Backbone interact. energy: -0.153 local terms energy: -303.544525 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -90.496 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -882.692333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.692333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.168729 (E_RNA) where: Base-Base interactions energy: -618.159 where: short stacking energy: -259.713 Base-Backbone interact. energy: -1.029 local terms energy: -264.980596 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -70.553 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -901.852677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.852677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.689806 (E_RNA) where: Base-Base interactions energy: -619.607 where: short stacking energy: -262.771 Base-Backbone interact. energy: -1.734 local terms energy: -281.348821 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -797.233468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.233468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.723467 (E_RNA) where: Base-Base interactions energy: -572.001 where: short stacking energy: -246.240 Base-Backbone interact. energy: -0.811 local terms energy: -227.911606 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -772.993598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.993598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.543005 (E_RNA) where: Base-Base interactions energy: -537.763 where: short stacking energy: -220.049 Base-Backbone interact. energy: 0.481 local terms energy: -242.261290 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -807.294565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.294565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.472966 (E_RNA) where: Base-Base interactions energy: -562.177 where: short stacking energy: -233.138 Base-Backbone interact. energy: -0.690 local terms energy: -246.606698 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1099.068892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.068892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.611773 (E_RNA) where: Base-Base interactions energy: -764.994 where: short stacking energy: -326.848 Base-Backbone interact. energy: -1.452 local terms energy: -333.166665 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -101.869 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1076.910229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.910229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.392238 (E_RNA) where: Base-Base interactions energy: -759.551 where: short stacking energy: -321.576 Base-Backbone interact. energy: -2.339 local terms energy: -315.503023 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -94.109 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1052.333327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.333327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.951219 (E_RNA) where: Base-Base interactions energy: -738.499 where: short stacking energy: -300.781 Base-Backbone interact. energy: -1.342 local terms energy: -313.110057 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -92.051 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -965.894037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.894037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.428189 (E_RNA) where: Base-Base interactions energy: -657.803 where: short stacking energy: -280.421 Base-Backbone interact. energy: -0.543 local terms energy: -308.082106 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1000.348936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.348936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.958791 (E_RNA) where: Base-Base interactions energy: -703.044 where: short stacking energy: -304.765 Base-Backbone interact. energy: -0.770 local terms energy: -297.145030 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -96.073 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -932.294662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.294662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.523328 (E_RNA) where: Base-Base interactions energy: -645.727 where: short stacking energy: -278.982 Base-Backbone interact. energy: -1.180 local terms energy: -285.616669 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -88.034 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -869.635673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.635673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.409727 (E_RNA) where: Base-Base interactions energy: -586.555 where: short stacking energy: -250.470 Base-Backbone interact. energy: -0.332 local terms energy: -283.522232 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -779.821521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.821521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.960908 (E_RNA) where: Base-Base interactions energy: -547.836 where: short stacking energy: -208.056 Base-Backbone interact. energy: -2.094 local terms energy: -238.031182 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -774.585101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.585101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.702069 (E_RNA) where: Base-Base interactions energy: -529.340 where: short stacking energy: -231.572 Base-Backbone interact. energy: 4.002 local terms energy: -250.363919 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -63.425 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -795.070604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.070604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.337815 (E_RNA) where: Base-Base interactions energy: -538.948 where: short stacking energy: -232.293 Base-Backbone interact. energy: -1.284 local terms energy: -258.105909 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1087.248182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.248182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.466953 (E_RNA) where: Base-Base interactions energy: -767.019 where: short stacking energy: -332.072 Base-Backbone interact. energy: -1.934 local terms energy: -319.513890 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -43.769 tors. eta vs tors. theta energy: -94.944 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: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1078.181634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.181634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.954060 (E_RNA) where: Base-Base interactions energy: -742.659 where: short stacking energy: -322.700 Base-Backbone interact. energy: 1.700 local terms energy: -337.994961 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -105.039 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1068.708609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.708609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.881485 (E_RNA) where: Base-Base interactions energy: -736.759 where: short stacking energy: -313.019 Base-Backbone interact. energy: -1.839 local terms energy: -331.283678 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -977.297280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.297280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.893384 (E_RNA) where: Base-Base interactions energy: -687.099 where: short stacking energy: -302.180 Base-Backbone interact. energy: -0.329 local terms energy: -290.465444 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -88.733 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1025.860254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.860254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.753878 (E_RNA) where: Base-Base interactions energy: -716.662 where: short stacking energy: -300.123 Base-Backbone interact. energy: -0.751 local terms energy: -309.340832 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -95.213 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -948.323218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.323218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.022181 (E_RNA) where: Base-Base interactions energy: -657.179 where: short stacking energy: -283.394 Base-Backbone interact. energy: -0.464 local terms energy: -291.378508 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -87.437 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -815.815414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.815414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.763393 (E_RNA) where: Base-Base interactions energy: -563.615 where: short stacking energy: -233.791 Base-Backbone interact. energy: -2.290 local terms energy: -255.858226 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -845.124350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.124350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.924250 (E_RNA) where: Base-Base interactions energy: -571.308 where: short stacking energy: -254.532 Base-Backbone interact. energy: -2.083 local terms energy: -273.533471 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -75.558 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -818.932438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.932438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.122906 (E_RNA) where: Base-Base interactions energy: -568.834 where: short stacking energy: -239.148 Base-Backbone interact. energy: 0.864 local terms energy: -252.153164 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -66.323 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -759.011277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.011277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.850953 (E_RNA) where: Base-Base interactions energy: -521.667 where: short stacking energy: -208.469 Base-Backbone interact. energy: -0.577 local terms energy: -239.607642 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1076.859101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.859101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.502448 (E_RNA) where: Base-Base interactions energy: -736.173 where: short stacking energy: -299.700 Base-Backbone interact. energy: -1.556 local terms energy: -339.774077 where: bonds (distance) C4'-P energy: -61.725 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -100.561 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1085.335185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.335185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.712156 (E_RNA) where: Base-Base interactions energy: -742.842 where: short stacking energy: -309.415 Base-Backbone interact. energy: -0.650 local terms energy: -342.220177 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -67.795 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -102.833 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1049.037568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.037568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.832333 (E_RNA) where: Base-Base interactions energy: -739.646 where: short stacking energy: -305.017 Base-Backbone interact. energy: -2.183 local terms energy: -308.003164 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -93.189 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1014.006232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.006232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.418172 (E_RNA) where: Base-Base interactions energy: -696.417 where: short stacking energy: -306.562 Base-Backbone interact. energy: 1.236 local terms energy: -319.237761 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -967.678900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.678900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.759751 (E_RNA) where: Base-Base interactions energy: -680.795 where: short stacking energy: -306.728 Base-Backbone interact. energy: -0.824 local terms energy: -287.140186 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -86.517 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -926.378680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.378680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.906598 (E_RNA) where: Base-Base interactions energy: -637.288 where: short stacking energy: -274.768 Base-Backbone interact. energy: -0.525 local terms energy: -289.093960 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -65.704 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -88.054 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -822.301578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.301578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.429759 (E_RNA) where: Base-Base interactions energy: -558.201 where: short stacking energy: -238.502 Base-Backbone interact. energy: -0.931 local terms energy: -268.297222 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -878.271132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.271132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.168796 (E_RNA) where: Base-Base interactions energy: -612.137 where: short stacking energy: -263.280 Base-Backbone interact. energy: -0.298 local terms energy: -266.733363 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -827.398371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.398371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.852292 (E_RNA) where: Base-Base interactions energy: -571.605 where: short stacking energy: -241.172 Base-Backbone interact. energy: -1.334 local terms energy: -256.913417 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -748.101498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.101498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.340445 (E_RNA) where: Base-Base interactions energy: -501.269 where: short stacking energy: -209.519 Base-Backbone interact. energy: 1.042 local terms energy: -251.113959 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1102.717341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.717341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.163394 (E_RNA) where: Base-Base interactions energy: -755.961 where: short stacking energy: -335.019 Base-Backbone interact. energy: -0.906 local terms energy: -346.295570 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -65.050 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -104.169 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1050.472716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.472716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.054604 (E_RNA) where: Base-Base interactions energy: -717.984 where: short stacking energy: -306.292 Base-Backbone interact. energy: -0.861 local terms energy: -332.209968 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -96.189 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1040.720170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.720170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.879232 (E_RNA) where: Base-Base interactions energy: -699.349 where: short stacking energy: -309.332 Base-Backbone interact. energy: -1.282 local terms energy: -341.248114 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -99.967 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1006.033169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.033169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.735791 (E_RNA) where: Base-Base interactions energy: -700.403 where: short stacking energy: -298.629 Base-Backbone interact. energy: -1.202 local terms energy: -305.130884 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -91.411 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -962.198910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.198910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.068467 (E_RNA) where: Base-Base interactions energy: -671.159 where: short stacking energy: -285.762 Base-Backbone interact. energy: 0.227 local terms energy: -292.136083 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -88.871 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -905.670172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.670172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.020168 (E_RNA) where: Base-Base interactions energy: -624.943 where: short stacking energy: -266.412 Base-Backbone interact. energy: 2.520 local terms energy: -283.596913 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -84.857 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -883.907795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.907795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.600083 (E_RNA) where: Base-Base interactions energy: -624.404 where: short stacking energy: -259.756 Base-Backbone interact. energy: -0.088 local terms energy: -260.108964 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -76.540 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -787.837619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.837619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.041831 (E_RNA) where: Base-Base interactions energy: -531.279 where: short stacking energy: -226.513 Base-Backbone interact. energy: -0.483 local terms energy: -268.279705 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 12.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -828.507513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.507513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.728883 (E_RNA) where: Base-Base interactions energy: -569.436 where: short stacking energy: -243.667 Base-Backbone interact. energy: -0.550 local terms energy: -259.742570 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -749.633985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.633985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.578199 (E_RNA) where: Base-Base interactions energy: -504.191 where: short stacking energy: -201.321 Base-Backbone interact. energy: -0.513 local terms energy: -246.874004 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -57.764 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1104.484229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.886868 (E_RNA) where: Base-Base interactions energy: -747.953 where: short stacking energy: -323.955 Base-Backbone interact. energy: -1.925 local terms energy: -355.008521 where: bonds (distance) C4'-P energy: -65.478 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -106.440 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1072.171540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.171540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.513509 (E_RNA) where: Base-Base interactions energy: -738.212 where: short stacking energy: -326.137 Base-Backbone interact. energy: -1.219 local terms energy: -333.082309 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -67.641 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -106.696 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1038.986350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.986350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.250888 (E_RNA) where: Base-Base interactions energy: -709.439 where: short stacking energy: -310.934 Base-Backbone interact. energy: -0.248 local terms energy: -330.563645 where: bonds (distance) C4'-P energy: -62.403 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -96.316 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1005.758905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.758905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.683807 (E_RNA) where: Base-Base interactions energy: -691.510 where: short stacking energy: -278.010 Base-Backbone interact. energy: 0.565 local terms energy: -316.739076 where: bonds (distance) C4'-P energy: -68.517 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -88.955 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -949.082181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.082181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.239421 (E_RNA) where: Base-Base interactions energy: -647.091 where: short stacking energy: -269.026 Base-Backbone interact. energy: -2.085 local terms energy: -301.063102 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -84.600 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -897.132535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.132535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.542522 (E_RNA) where: Base-Base interactions energy: -610.905 where: short stacking energy: -272.823 Base-Backbone interact. energy: -0.075 local terms energy: -286.562209 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -879.334209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.334209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.167316 (E_RNA) where: Base-Base interactions energy: -570.667 where: short stacking energy: -258.256 Base-Backbone interact. energy: -1.169 local terms energy: -309.332006 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -84.108 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -836.972666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.972666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.314902 (E_RNA) where: Base-Base interactions energy: -581.679 where: short stacking energy: -232.200 Base-Backbone interact. energy: -0.558 local terms energy: -257.078792 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -813.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.574350 (E_RNA) where: Base-Base interactions energy: -572.531 where: short stacking energy: -233.906 Base-Backbone interact. energy: 0.258 local terms energy: -245.301483 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -722.811174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.811174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.615651 (E_RNA) where: Base-Base interactions energy: -513.544 where: short stacking energy: -220.570 Base-Backbone interact. energy: -1.363 local terms energy: -217.708888 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -50.468 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1122.241507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.241507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.892293 (E_RNA) where: Base-Base interactions energy: -775.968 where: short stacking energy: -334.991 Base-Backbone interact. energy: -0.010 local terms energy: -346.914962 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -66.738 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -107.483 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1080.240466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.240466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.784815 (E_RNA) where: Base-Base interactions energy: -746.823 where: short stacking energy: -330.110 Base-Backbone interact. energy: 0.883 local terms energy: -334.845310 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -98.413 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1031.534881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.534881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.911402 (E_RNA) where: Base-Base interactions energy: -727.493 where: short stacking energy: -315.734 Base-Backbone interact. energy: -1.444 local terms energy: -302.975121 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -94.820 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1036.108682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.108682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.896208 (E_RNA) where: Base-Base interactions energy: -717.559 where: short stacking energy: -306.952 Base-Backbone interact. energy: -0.094 local terms energy: -320.243520 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -95.886 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -931.174983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.174983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.584956 (E_RNA) where: Base-Base interactions energy: -631.707 where: short stacking energy: -272.358 Base-Backbone interact. energy: -0.521 local terms energy: -300.357456 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -84.328 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -920.417833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.417833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.203895 (E_RNA) where: Base-Base interactions energy: -637.702 where: short stacking energy: -275.779 Base-Backbone interact. energy: -1.037 local terms energy: -282.464726 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -79.312 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -860.780134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.780134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.753081 (E_RNA) where: Base-Base interactions energy: -600.265 where: short stacking energy: -265.271 Base-Backbone interact. energy: -0.639 local terms energy: -260.849400 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -825.441923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.441923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.815472 (E_RNA) where: Base-Base interactions energy: -574.070 where: short stacking energy: -244.980 Base-Backbone interact. energy: 0.844 local terms energy: -253.589858 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -67.519 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -773.269948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.513359 (E_RNA) where: Base-Base interactions energy: -523.379 where: short stacking energy: -245.517 Base-Backbone interact. energy: -0.735 local terms energy: -254.399632 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -752.989216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.989216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.015363 (E_RNA) where: Base-Base interactions energy: -523.255 where: short stacking energy: -223.572 Base-Backbone interact. energy: -1.082 local terms energy: -234.678356 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1100.022191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.022191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.488763 (E_RNA) where: Base-Base interactions energy: -761.932 where: short stacking energy: -319.289 Base-Backbone interact. energy: -1.449 local terms energy: -337.106883 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1073.297007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.297007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.877893 (E_RNA) where: Base-Base interactions energy: -751.479 where: short stacking energy: -334.057 Base-Backbone interact. energy: -0.020 local terms energy: -322.378621 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -102.337 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1037.791292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.791292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.084422 (E_RNA) where: Base-Base interactions energy: -714.334 where: short stacking energy: -307.475 Base-Backbone interact. energy: -1.732 local terms energy: -322.018482 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -98.810 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1022.631606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.631606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.952106 (E_RNA) where: Base-Base interactions energy: -711.427 where: short stacking energy: -285.355 Base-Backbone interact. energy: -0.857 local terms energy: -311.668131 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -95.858 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -939.456851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.456851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.144768 (E_RNA) where: Base-Base interactions energy: -638.361 where: short stacking energy: -268.391 Base-Backbone interact. energy: -0.814 local terms energy: -301.969832 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -80.866 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -894.509771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.509771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.465929 (E_RNA) where: Base-Base interactions energy: -604.362 where: short stacking energy: -271.487 Base-Backbone interact. energy: 0.078 local terms energy: -292.181781 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -87.917 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -901.579344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.579344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.332392 (E_RNA) where: Base-Base interactions energy: -604.122 where: short stacking energy: -275.340 Base-Backbone interact. energy: -0.127 local terms energy: -301.083970 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -808.091708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.091708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.447679 (E_RNA) where: Base-Base interactions energy: -551.442 where: short stacking energy: -232.121 Base-Backbone interact. energy: -1.846 local terms energy: -257.159288 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -824.753837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.753837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.693634 (E_RNA) where: Base-Base interactions energy: -578.389 where: short stacking energy: -249.235 Base-Backbone interact. energy: 2.044 local terms energy: -250.348673 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 1.940 (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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -718.003103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.003103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.950129 (E_RNA) where: Base-Base interactions energy: -509.091 where: short stacking energy: -232.103 Base-Backbone interact. energy: -2.176 local terms energy: -212.683056 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1101.390281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.390281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.733090 (E_RNA) where: Base-Base interactions energy: -756.986 where: short stacking energy: -335.930 Base-Backbone interact. energy: -0.140 local terms energy: -344.606816 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -68.850 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -51.915 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1061.491207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.491207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.345610 (E_RNA) where: Base-Base interactions energy: -730.559 where: short stacking energy: -315.550 Base-Backbone interact. energy: -0.407 local terms energy: -331.379451 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -99.093 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: 56 Temperature: 1.000000 Total energy: -1045.868043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.868043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.807320 (E_RNA) where: Base-Base interactions energy: -717.603 where: short stacking energy: -307.195 Base-Backbone interact. energy: -1.446 local terms energy: -327.758802 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -92.840 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1006.649884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.649884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.262801 (E_RNA) where: Base-Base interactions energy: -709.742 where: short stacking energy: -308.702 Base-Backbone interact. energy: -1.277 local terms energy: -296.243331 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -96.074 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -915.512970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.512970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.722901 (E_RNA) where: Base-Base interactions energy: -620.240 where: short stacking energy: -273.706 Base-Backbone interact. energy: 0.912 local terms energy: -298.395168 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -897.777070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.777070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.338205 (E_RNA) where: Base-Base interactions energy: -616.111 where: short stacking energy: -279.291 Base-Backbone interact. energy: -1.021 local terms energy: -282.205410 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -82.163 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -879.467810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.467810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.928804 (E_RNA) where: Base-Base interactions energy: -598.703 where: short stacking energy: -260.068 Base-Backbone interact. energy: -1.077 local terms energy: -280.148592 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -815.761200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.761200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.523252 (E_RNA) where: Base-Base interactions energy: -564.940 where: short stacking energy: -234.959 Base-Backbone interact. energy: -1.165 local terms energy: -252.418313 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -69.732 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: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -839.331924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.331924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.091506 (E_RNA) where: Base-Base interactions energy: -586.624 where: short stacking energy: -240.001 Base-Backbone interact. energy: -0.814 local terms energy: -252.654071 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -700.914427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.914427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.647213 (E_RNA) where: Base-Base interactions energy: -470.497 where: short stacking energy: -191.627 Base-Backbone interact. energy: 0.910 local terms energy: -243.059727 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 11.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1109.386323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.386323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.593825 (E_RNA) where: Base-Base interactions energy: -767.723 where: short stacking energy: -334.252 Base-Backbone interact. energy: -1.748 local terms energy: -341.122422 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -104.827 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1074.951945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.951945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.251990 (E_RNA) where: Base-Base interactions energy: -733.028 where: short stacking energy: -322.923 Base-Backbone interact. energy: -1.088 local terms energy: -341.136536 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -72.180 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -101.483 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1048.917503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.917503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.883413 (E_RNA) where: Base-Base interactions energy: -728.593 where: short stacking energy: -300.769 Base-Backbone interact. energy: 0.028 local terms energy: -321.318614 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -88.120 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1021.692714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.692714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.282027 (E_RNA) where: Base-Base interactions energy: -709.699 where: short stacking energy: -301.278 Base-Backbone interact. energy: -0.192 local terms energy: -312.390463 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -67.121 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -93.555 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -926.158632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.158632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.479647 (E_RNA) where: Base-Base interactions energy: -624.583 where: short stacking energy: -273.455 Base-Backbone interact. energy: -1.481 local terms energy: -301.415687 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -913.064458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.064458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.235545 (E_RNA) where: Base-Base interactions energy: -621.172 where: short stacking energy: -266.183 Base-Backbone interact. energy: 0.737 local terms energy: -293.801108 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -882.224873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.224873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.245964 (E_RNA) where: Base-Base interactions energy: -618.015 where: short stacking energy: -270.349 Base-Backbone interact. energy: 2.092 local terms energy: -267.323213 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -81.000 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -844.719317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.719317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.088896 (E_RNA) where: Base-Base interactions energy: -573.874 where: short stacking energy: -245.357 Base-Backbone interact. energy: -0.478 local terms energy: -271.736841 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -770.898097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.898097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.119746 (E_RNA) where: Base-Base interactions energy: -536.118 where: short stacking energy: -221.904 Base-Backbone interact. energy: 2.004 local terms energy: -238.006364 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -748.501966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.501966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.304887 (E_RNA) where: Base-Base interactions energy: -517.587 where: short stacking energy: -222.381 Base-Backbone interact. energy: -1.330 local terms energy: -238.388341 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -54.327 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1118.699581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.699581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.060236 (E_RNA) where: Base-Base interactions energy: -771.935 where: short stacking energy: -356.533 Base-Backbone interact. energy: -0.381 local terms energy: -346.744647 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -106.010 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1094.526551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.526551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.715332 (E_RNA) where: Base-Base interactions energy: -751.090 where: short stacking energy: -328.620 Base-Backbone interact. energy: -0.501 local terms energy: -343.124298 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -67.677 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -102.446 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1037.379269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.379269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.459167 (E_RNA) where: Base-Base interactions energy: -724.823 where: short stacking energy: -313.315 Base-Backbone interact. energy: -0.191 local terms energy: -313.445532 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -97.961 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1021.301592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.301592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.111058 (E_RNA) where: Base-Base interactions energy: -721.620 where: short stacking energy: -313.512 Base-Backbone interact. energy: -2.229 local terms energy: -298.261488 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -72.293 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -92.510 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -951.901937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.901937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.524815 (E_RNA) where: Base-Base interactions energy: -647.884 where: short stacking energy: -281.569 Base-Backbone interact. energy: -1.186 local terms energy: -303.454853 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -91.473 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -899.943824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.943824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.331321 (E_RNA) where: Base-Base interactions energy: -617.292 where: short stacking energy: -263.291 Base-Backbone interact. energy: -0.230 local terms energy: -283.809163 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -81.042 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -875.126880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.126880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.304020 (E_RNA) where: Base-Base interactions energy: -611.850 where: short stacking energy: -263.493 Base-Backbone interact. energy: -0.622 local terms energy: -264.831472 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -77.815 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: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -873.645825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.415710 (E_RNA) where: Base-Base interactions energy: -614.626 where: short stacking energy: -257.273 Base-Backbone interact. energy: -0.143 local terms energy: -260.647130 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: 1.770 (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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -779.764996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.764996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.643360 (E_RNA) where: Base-Base interactions energy: -544.017 where: short stacking energy: -239.712 Base-Backbone interact. energy: 0.357 local terms energy: -238.983341 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -766.380230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.380230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.018233 (E_RNA) where: Base-Base interactions energy: -535.372 where: short stacking energy: -229.040 Base-Backbone interact. energy: 1.841 local terms energy: -235.487246 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1111.464810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.464810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.852699 (E_RNA) where: Base-Base interactions energy: -762.544 where: short stacking energy: -331.508 Base-Backbone interact. energy: -0.155 local terms energy: -349.153160 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -104.474 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1074.242746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.242746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.394767 (E_RNA) where: Base-Base interactions energy: -734.653 where: short stacking energy: -325.329 Base-Backbone interact. energy: -0.322 local terms energy: -339.419534 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -71.974 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -99.641 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1004.297136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.297136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.935723 (E_RNA) where: Base-Base interactions energy: -674.769 where: short stacking energy: -292.519 Base-Backbone interact. energy: -0.274 local terms energy: -329.892454 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -87.418 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1026.238172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.238172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.110232 (E_RNA) where: Base-Base interactions energy: -718.176 where: short stacking energy: -301.924 Base-Backbone interact. energy: -1.222 local terms energy: -308.712819 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -90.383 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -935.336896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.336896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.958645 (E_RNA) where: Base-Base interactions energy: -655.483 where: short stacking energy: -269.986 Base-Backbone interact. energy: -0.504 local terms energy: -279.971539 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -76.869 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -929.975277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.975277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.672595 (E_RNA) where: Base-Base interactions energy: -632.158 where: short stacking energy: -269.390 Base-Backbone interact. energy: -0.598 local terms energy: -298.917013 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -83.173 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -847.998645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.998645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.784979 (E_RNA) where: Base-Base interactions energy: -582.471 where: short stacking energy: -250.511 Base-Backbone interact. energy: 0.641 local terms energy: -267.954938 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -867.861207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.861207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.316341 (E_RNA) where: Base-Base interactions energy: -598.280 where: short stacking energy: -271.023 Base-Backbone interact. energy: -0.181 local terms energy: -269.855390 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -782.438583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.438583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.671315 (E_RNA) where: Base-Base interactions energy: -519.293 where: short stacking energy: -219.784 Base-Backbone interact. energy: 0.502 local terms energy: -271.879946 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 8.233 (S_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: -758.634598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.634598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.531265 (E_RNA) where: Base-Base interactions energy: -528.591 where: short stacking energy: -214.207 Base-Backbone interact. energy: -1.018 local terms energy: -232.922306 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 3.897 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1101.881721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.881721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.575450 (E_RNA) where: Base-Base interactions energy: -755.456 where: short stacking energy: -321.865 Base-Backbone interact. energy: -0.784 local terms energy: -346.335722 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -106.560 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1087.459713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.459713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.937025 (E_RNA) where: Base-Base interactions energy: -755.477 where: short stacking energy: -316.051 Base-Backbone interact. energy: -1.274 local terms energy: -331.185852 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -70.123 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -102.354 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1000.900559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.900559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.460066 (E_RNA) where: Base-Base interactions energy: -676.184 where: short stacking energy: -304.211 Base-Backbone interact. energy: -1.689 local terms energy: -323.587746 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -88.063 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -998.265345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.265345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.125676 (E_RNA) where: Base-Base interactions energy: -706.999 where: short stacking energy: -293.721 Base-Backbone interact. energy: -2.427 local terms energy: -290.699964 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -939.677284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.677284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.969628 (E_RNA) where: Base-Base interactions energy: -631.263 where: short stacking energy: -271.887 Base-Backbone interact. energy: 0.475 local terms energy: -309.180822 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -87.667 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -909.589438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.589438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.557688 (E_RNA) where: Base-Base interactions energy: -640.999 where: short stacking energy: -278.040 Base-Backbone interact. energy: -1.201 local terms energy: -269.357498 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -83.328 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -880.832471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.832471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.820377 (E_RNA) where: Base-Base interactions energy: -601.475 where: short stacking energy: -258.056 Base-Backbone interact. energy: -0.543 local terms energy: -279.802249 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -74.076 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -835.736610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.736610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.945956 (E_RNA) where: Base-Base interactions energy: -575.218 where: short stacking energy: -224.779 Base-Backbone interact. energy: 0.227 local terms energy: -261.954678 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -66.302 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -805.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.345927 (E_RNA) where: Base-Base interactions energy: -563.412 where: short stacking energy: -229.546 Base-Backbone interact. energy: -0.711 local terms energy: -242.223010 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -771.066198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.066198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.220027 (E_RNA) where: Base-Base interactions energy: -519.510 where: short stacking energy: -211.557 Base-Backbone interact. energy: 0.188 local terms energy: -253.898302 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1108.057836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.057836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.768710 (E_RNA) where: Base-Base interactions energy: -767.330 where: short stacking energy: -332.049 Base-Backbone interact. energy: -1.343 local terms energy: -340.095838 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -72.469 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -107.463 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1082.809766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.809766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.285872 (E_RNA) where: Base-Base interactions energy: -736.051 where: short stacking energy: -317.420 Base-Backbone interact. energy: -0.697 local terms energy: -346.537269 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -67.108 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -106.176 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -998.606825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.606825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.181917 (E_RNA) where: Base-Base interactions energy: -687.662 where: short stacking energy: -316.660 Base-Backbone interact. energy: -0.538 local terms energy: -310.981769 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -69.295 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -85.695 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -988.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.911988 (E_RNA) where: Base-Base interactions energy: -690.941 where: short stacking energy: -283.927 Base-Backbone interact. energy: -2.237 local terms energy: -296.734225 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -80.335 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: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -971.285597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.285597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.945305 (E_RNA) where: Base-Base interactions energy: -658.309 where: short stacking energy: -294.285 Base-Backbone interact. energy: -1.137 local terms energy: -312.500024 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -89.545 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -916.090390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.090390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.949638 (E_RNA) where: Base-Base interactions energy: -622.051 where: short stacking energy: -255.597 Base-Backbone interact. energy: -0.862 local terms energy: -294.036927 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -937.136990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.136990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.556647 (E_RNA) where: Base-Base interactions energy: -635.204 where: short stacking energy: -278.678 Base-Backbone interact. energy: -0.265 local terms energy: -302.088147 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -89.194 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -860.216545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.216545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.566264 (E_RNA) where: Base-Base interactions energy: -602.841 where: short stacking energy: -245.038 Base-Backbone interact. energy: -0.398 local terms energy: -258.326663 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -807.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.434729 (E_RNA) where: Base-Base interactions energy: -568.502 where: short stacking energy: -227.795 Base-Backbone interact. energy: -3.110 local terms energy: -236.823472 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -745.719277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.719277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.428871 (E_RNA) where: Base-Base interactions energy: -516.089 where: short stacking energy: -225.734 Base-Backbone interact. energy: 3.384 local terms energy: -240.724198 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1109.796022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.796022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.341769 (E_RNA) where: Base-Base interactions energy: -765.973 where: short stacking energy: -326.288 Base-Backbone interact. energy: -1.159 local terms energy: -343.209811 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -54.587 tors. eta vs tors. theta energy: -102.009 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1095.461845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.461845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.265641 (E_RNA) where: Base-Base interactions energy: -759.639 where: short stacking energy: -327.264 Base-Backbone interact. energy: -1.796 local terms energy: -334.830075 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -103.325 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1009.913663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.913663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.046591 (E_RNA) where: Base-Base interactions energy: -699.801 where: short stacking energy: -291.746 Base-Backbone interact. energy: -3.209 local terms energy: -308.037418 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -86.066 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -986.790088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.790088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.825844 (E_RNA) where: Base-Base interactions energy: -684.160 where: short stacking energy: -307.719 Base-Backbone interact. energy: -0.931 local terms energy: -302.734533 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -93.521 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -934.592955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.592955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.009635 (E_RNA) where: Base-Base interactions energy: -641.033 where: short stacking energy: -273.725 Base-Backbone interact. energy: -0.653 local terms energy: -294.323123 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -88.364 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -999.356823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.356823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.733104 (E_RNA) where: Base-Base interactions energy: -694.540 where: short stacking energy: -314.449 Base-Backbone interact. energy: -1.831 local terms energy: -304.362307 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -100.034 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -910.944397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.944397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.698496 (E_RNA) where: Base-Base interactions energy: -639.833 where: short stacking energy: -278.673 Base-Backbone interact. energy: 0.074 local terms energy: -271.939801 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -80.565 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -863.458968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.458968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.884984 (E_RNA) where: Base-Base interactions energy: -577.408 where: short stacking energy: -250.371 Base-Backbone interact. energy: -0.504 local terms energy: -287.973064 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -792.200808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.200808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.729996 (E_RNA) where: Base-Base interactions energy: -545.130 where: short stacking energy: -233.961 Base-Backbone interact. energy: -1.487 local terms energy: -248.112554 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -765.063794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.063794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.275042 (E_RNA) where: Base-Base interactions energy: -521.023 where: short stacking energy: -215.751 Base-Backbone interact. energy: -0.833 local terms energy: -245.419081 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -63.653 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: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1099.232373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.232373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.594365 (E_RNA) where: Base-Base interactions energy: -758.859 where: short stacking energy: -320.834 Base-Backbone interact. energy: -0.195 local terms energy: -340.540627 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -71.552 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -100.917 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1088.648257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.648257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.966245 (E_RNA) where: Base-Base interactions energy: -761.786 where: short stacking energy: -319.910 Base-Backbone interact. energy: 0.480 local terms energy: -327.660296 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -73.323 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -98.196 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1038.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.040082 (E_RNA) where: Base-Base interactions energy: -720.544 where: short stacking energy: -314.271 Base-Backbone interact. energy: -1.746 local terms energy: -317.749884 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -96.013 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -965.908871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.908871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.876469 (E_RNA) where: Base-Base interactions energy: -657.899 where: short stacking energy: -288.183 Base-Backbone interact. energy: -0.697 local terms energy: -308.280726 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -86.752 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -983.395370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.395370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.850601 (E_RNA) where: Base-Base interactions energy: -691.353 where: short stacking energy: -280.120 Base-Backbone interact. energy: 0.447 local terms energy: -292.943848 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -84.129 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1002.352721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.352721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.403641 (E_RNA) where: Base-Base interactions energy: -705.648 where: short stacking energy: -304.867 Base-Backbone interact. energy: -0.993 local terms energy: -296.763395 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -93.390 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -875.636743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.636743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.786665 (E_RNA) where: Base-Base interactions energy: -606.066 where: short stacking energy: -247.980 Base-Backbone interact. energy: -0.573 local terms energy: -270.147767 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -870.732636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.732636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.433762 (E_RNA) where: Base-Base interactions energy: -597.123 where: short stacking energy: -261.813 Base-Backbone interact. energy: -0.180 local terms energy: -274.130054 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -79.495 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -802.274805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.274805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.459672 (E_RNA) where: Base-Base interactions energy: -543.228 where: short stacking energy: -230.189 Base-Backbone interact. energy: -1.573 local terms energy: -258.657925 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -754.801062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.801062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.556620 (E_RNA) where: Base-Base interactions energy: -528.137 where: short stacking energy: -212.072 Base-Backbone interact. energy: 0.042 local terms energy: -236.462414 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -59.697 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: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1103.000151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.000151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.581726 (E_RNA) where: Base-Base interactions energy: -761.470 where: short stacking energy: -313.497 Base-Backbone interact. energy: -0.495 local terms energy: -341.616038 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -100.893 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1094.178372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.178372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.619416 (E_RNA) where: Base-Base interactions energy: -757.734 where: short stacking energy: -333.578 Base-Backbone interact. energy: -1.002 local terms energy: -335.883365 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -75.705 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -105.335 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1048.371603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.371603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.824354 (E_RNA) where: Base-Base interactions energy: -735.421 where: short stacking energy: -300.545 Base-Backbone interact. energy: -1.738 local terms energy: -311.665436 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -74.143 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -967.405888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.405888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.627028 (E_RNA) where: Base-Base interactions energy: -648.743 where: short stacking energy: -285.814 Base-Backbone interact. energy: -1.861 local terms energy: -318.023462 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1019.379180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.379180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.398162 (E_RNA) where: Base-Base interactions energy: -716.363 where: short stacking energy: -305.982 Base-Backbone interact. energy: -0.788 local terms energy: -303.247789 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -97.598 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: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -965.971335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.971335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.233305 (E_RNA) where: Base-Base interactions energy: -668.415 where: short stacking energy: -288.542 Base-Backbone interact. energy: -0.519 local terms energy: -298.298771 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -89.625 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -869.568515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.568515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.270918 (E_RNA) where: Base-Base interactions energy: -603.190 where: short stacking energy: -259.114 Base-Backbone interact. energy: -1.666 local terms energy: -265.414789 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -80.016 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -864.381312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.381312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.013365 (E_RNA) where: Base-Base interactions energy: -576.172 where: short stacking energy: -256.943 Base-Backbone interact. energy: 1.053 local terms energy: -289.895048 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -816.013083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.013083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.913405 (E_RNA) where: Base-Base interactions energy: -572.303 where: short stacking energy: -238.155 Base-Backbone interact. energy: -1.468 local terms energy: -243.142244 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -747.391428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.391428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.655600 (E_RNA) where: Base-Base interactions energy: -524.678 where: short stacking energy: -239.039 Base-Backbone interact. energy: -0.736 local terms energy: -231.240900 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 9.264 (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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1098.833106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.302582 (E_RNA) where: Base-Base interactions energy: -757.598 where: short stacking energy: -323.950 Base-Backbone interact. energy: -0.686 local terms energy: -341.018402 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -51.731 tors. eta vs tors. theta energy: -103.820 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1078.397908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.397908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.343498 (E_RNA) where: Base-Base interactions energy: -750.451 where: short stacking energy: -319.598 Base-Backbone interact. energy: -0.476 local terms energy: -328.416594 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -102.038 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1018.937510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.937510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.147523 (E_RNA) where: Base-Base interactions energy: -707.320 where: short stacking energy: -303.093 Base-Backbone interact. energy: -1.576 local terms energy: -311.251054 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -84.021 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1031.948832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.948832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.885817 (E_RNA) where: Base-Base interactions energy: -717.577 where: short stacking energy: -299.772 Base-Backbone interact. energy: -0.501 local terms energy: -314.807686 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -94.897 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -934.673293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.673293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.589461 (E_RNA) where: Base-Base interactions energy: -656.738 where: short stacking energy: -262.954 Base-Backbone interact. energy: -0.278 local terms energy: -278.573353 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -948.613026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.613026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.504396 (E_RNA) where: Base-Base interactions energy: -647.150 where: short stacking energy: -279.047 Base-Backbone interact. energy: -1.515 local terms energy: -300.839724 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -91.260 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -882.220381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.220381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.198270 (E_RNA) where: Base-Base interactions energy: -597.378 where: short stacking energy: -272.118 Base-Backbone interact. energy: -0.724 local terms energy: -286.095596 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -827.758281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.758281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.664715 (E_RNA) where: Base-Base interactions energy: -567.176 where: short stacking energy: -227.667 Base-Backbone interact. energy: 0.985 local terms energy: -262.473216 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -835.301797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.301797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.283023 (E_RNA) where: Base-Base interactions energy: -567.000 where: short stacking energy: -237.802 Base-Backbone interact. energy: -0.058 local terms energy: -270.225351 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -77.907 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -771.985948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.985948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.768480 (E_RNA) where: Base-Base interactions energy: -543.879 where: short stacking energy: -227.241 Base-Backbone interact. energy: -1.192 local terms energy: -231.697152 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 4.783 (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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1111.490235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.490235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.867907 (E_RNA) where: Base-Base interactions energy: -761.204 where: short stacking energy: -325.622 Base-Backbone interact. energy: -0.856 local terms energy: -349.807916 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -72.934 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -103.374 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1096.618609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.618609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.274197 (E_RNA) where: Base-Base interactions energy: -762.264 where: short stacking energy: -332.405 Base-Backbone interact. energy: -2.133 local terms energy: -332.876551 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -70.390 flat angles P-C4'-P energy: -51.500 tors. eta vs tors. theta energy: -107.155 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: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1067.827599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.827599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.774410 (E_RNA) where: Base-Base interactions energy: -725.728 where: short stacking energy: -310.853 Base-Backbone interact. energy: -0.368 local terms energy: -342.678268 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -102.619 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -990.783372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.783372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.524793 (E_RNA) where: Base-Base interactions energy: -675.163 where: short stacking energy: -286.545 Base-Backbone interact. energy: -0.597 local terms energy: -315.765345 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -946.686857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.686857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.556530 (E_RNA) where: Base-Base interactions energy: -658.143 where: short stacking energy: -274.508 Base-Backbone interact. energy: -0.476 local terms energy: -288.937878 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -913.829244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.829244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.036269 (E_RNA) where: Base-Base interactions energy: -639.222 where: short stacking energy: -263.282 Base-Backbone interact. energy: -0.160 local terms energy: -275.653728 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -76.551 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -875.013878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.013878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.131131 (E_RNA) where: Base-Base interactions energy: -601.711 where: short stacking energy: -260.606 Base-Backbone interact. energy: -0.541 local terms energy: -273.878695 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -853.367587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.367587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.515867 (E_RNA) where: Base-Base interactions energy: -590.244 where: short stacking energy: -239.537 Base-Backbone interact. energy: -0.914 local terms energy: -263.357044 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -811.787001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.787001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.645291 (E_RNA) where: Base-Base interactions energy: -560.853 where: short stacking energy: -233.154 Base-Backbone interact. energy: 0.129 local terms energy: -252.921330 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -776.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.610381 (E_RNA) where: Base-Base interactions energy: -531.758 where: short stacking energy: -212.976 Base-Backbone interact. energy: -1.051 local terms energy: -244.800418 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -64.122 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1112.626444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.626444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.130912 (E_RNA) where: Base-Base interactions energy: -775.207 where: short stacking energy: -340.384 Base-Backbone interact. energy: -2.453 local terms energy: -335.470602 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -69.295 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -102.892 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1091.011576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.011576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.986265 (E_RNA) where: Base-Base interactions energy: -759.113 where: short stacking energy: -334.953 Base-Backbone interact. energy: -0.446 local terms energy: -332.426981 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -110.010 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1093.705100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.705100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.392856 (E_RNA) where: Base-Base interactions energy: -744.912 where: short stacking energy: -321.076 Base-Backbone interact. energy: -1.394 local terms energy: -348.087489 where: bonds (distance) C4'-P energy: -63.077 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -104.677 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -980.494601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.494601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.286447 (E_RNA) where: Base-Base interactions energy: -685.324 where: short stacking energy: -292.431 Base-Backbone interact. energy: -0.747 local terms energy: -295.215682 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -84.280 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -967.164124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.164124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.573033 (E_RNA) where: Base-Base interactions energy: -664.424 where: short stacking energy: -270.108 Base-Backbone interact. energy: -1.017 local terms energy: -303.131532 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -89.414 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -882.716136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.716136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.804188 (E_RNA) where: Base-Base interactions energy: -620.716 where: short stacking energy: -264.365 Base-Backbone interact. energy: -0.535 local terms energy: -263.553584 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -891.820939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.927140 (E_RNA) where: Base-Base interactions energy: -618.042 where: short stacking energy: -258.692 Base-Backbone interact. energy: -2.419 local terms energy: -272.465819 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -65.070 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 1.106 (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: 67 Temperature: 1.250000 Total energy: -868.853985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.853985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.406331 (E_RNA) where: Base-Base interactions energy: -596.433 where: short stacking energy: -257.411 Base-Backbone interact. energy: -2.141 local terms energy: -270.832239 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -809.222597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.222597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.407766 (E_RNA) where: Base-Base interactions energy: -557.717 where: short stacking energy: -232.095 Base-Backbone interact. energy: -0.558 local terms energy: -252.132026 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -771.341128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.341128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.541522 (E_RNA) where: Base-Base interactions energy: -540.333 where: short stacking energy: -220.703 Base-Backbone interact. energy: 0.859 local terms energy: -234.067694 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1111.864313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.864313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.847565 (E_RNA) where: Base-Base interactions energy: -764.989 where: short stacking energy: -332.180 Base-Backbone interact. energy: -1.059 local terms energy: -346.799923 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -65.950 flat angles C4'-P-C4' energy: -70.256 flat angles P-C4'-P energy: -55.254 tors. eta vs tors. theta energy: -101.136 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1074.211049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.211049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.848712 (E_RNA) where: Base-Base interactions energy: -735.476 where: short stacking energy: -313.264 Base-Backbone interact. energy: -0.113 local terms energy: -339.259768 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -104.603 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1075.909042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.909042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.309295 (E_RNA) where: Base-Base interactions energy: -731.758 where: short stacking energy: -321.547 Base-Backbone interact. energy: -2.010 local terms energy: -342.540982 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1022.416754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.416754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.107536 (E_RNA) where: Base-Base interactions energy: -713.575 where: short stacking energy: -308.854 Base-Backbone interact. energy: -0.679 local terms energy: -308.854128 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -970.212537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.212537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.388594 (E_RNA) where: Base-Base interactions energy: -675.512 where: short stacking energy: -285.742 Base-Backbone interact. energy: -1.583 local terms energy: -294.294397 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -924.924606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.924606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.599474 (E_RNA) where: Base-Base interactions energy: -637.147 where: short stacking energy: -282.759 Base-Backbone interact. energy: -1.258 local terms energy: -287.194537 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -86.007 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -877.138622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.138622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.314149 (E_RNA) where: Base-Base interactions energy: -599.056 where: short stacking energy: -251.745 Base-Backbone interact. energy: -0.612 local terms energy: -278.646132 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -72.573 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -886.344902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.344902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.910437 (E_RNA) where: Base-Base interactions energy: -614.652 where: short stacking energy: -258.895 Base-Backbone interact. energy: -1.454 local terms energy: -272.804422 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -803.351689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.351689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.795524 (E_RNA) where: Base-Base interactions energy: -553.111 where: short stacking energy: -245.832 Base-Backbone interact. energy: -1.520 local terms energy: -251.165197 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -824.308073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.308073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.005093 (E_RNA) where: Base-Base interactions energy: -568.275 where: short stacking energy: -233.277 Base-Backbone interact. energy: -2.538 local terms energy: -255.192076 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1099.633479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.633479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.878399 (E_RNA) where: Base-Base interactions energy: -748.099 where: short stacking energy: -331.880 Base-Backbone interact. energy: -0.379 local terms energy: -351.400562 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -105.457 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1071.778319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.778319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.386253 (E_RNA) where: Base-Base interactions energy: -736.965 where: short stacking energy: -315.909 Base-Backbone interact. energy: -0.690 local terms energy: -334.731248 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -65.655 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -100.259 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1070.283566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.283566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.110506 (E_RNA) where: Base-Base interactions energy: -737.821 where: short stacking energy: -320.495 Base-Backbone interact. energy: -0.482 local terms energy: -332.807490 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -72.167 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -102.168 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -985.714788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.714788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.245731 (E_RNA) where: Base-Base interactions energy: -673.397 where: short stacking energy: -291.140 Base-Backbone interact. energy: -1.626 local terms energy: -311.222532 where: bonds (distance) C4'-P energy: -58.569 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -90.175 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -960.644051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.644051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.552249 (E_RNA) where: Base-Base interactions energy: -663.193 where: short stacking energy: -283.824 Base-Backbone interact. energy: -2.289 local terms energy: -296.070662 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -88.301 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -892.538682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.538682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.251432 (E_RNA) where: Base-Base interactions energy: -620.532 where: short stacking energy: -259.953 Base-Backbone interact. energy: -0.596 local terms energy: -273.123419 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -76.622 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -880.046320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.046320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.735580 (E_RNA) where: Base-Base interactions energy: -611.800 where: short stacking energy: -256.269 Base-Backbone interact. energy: -1.475 local terms energy: -268.459969 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -81.858 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -853.413354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.413354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.177292 (E_RNA) where: Base-Base interactions energy: -580.097 where: short stacking energy: -253.370 Base-Backbone interact. energy: 1.578 local terms energy: -276.658499 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -789.506167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.506167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.053218 (E_RNA) where: Base-Base interactions energy: -550.985 where: short stacking energy: -233.198 Base-Backbone interact. energy: -0.913 local terms energy: -243.155622 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -57.490 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -798.020699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.020699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.829245 (E_RNA) where: Base-Base interactions energy: -545.773 where: short stacking energy: -236.523 Base-Backbone interact. energy: -0.655 local terms energy: -252.401750 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -70.926 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1107.980684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.980684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.619215 (E_RNA) where: Base-Base interactions energy: -767.036 where: short stacking energy: -341.549 Base-Backbone interact. energy: -0.261 local terms energy: -341.322041 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -102.731 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1081.531762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.531762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.980596 (E_RNA) where: Base-Base interactions energy: -738.988 where: short stacking energy: -307.434 Base-Backbone interact. energy: 0.963 local terms energy: -343.955684 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -69.351 flat angles C4'-P-C4' energy: -67.561 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -99.026 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1075.806451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.806451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.704350 (E_RNA) where: Base-Base interactions energy: -751.540 where: short stacking energy: -320.095 Base-Backbone interact. energy: -0.351 local terms energy: -324.813007 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -63.993 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -106.879 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: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -994.770058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.770058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.099524 (E_RNA) where: Base-Base interactions energy: -678.366 where: short stacking energy: -299.188 Base-Backbone interact. energy: -0.432 local terms energy: -317.301668 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -63.127 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -89.813 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -984.643223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.643223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.752349 (E_RNA) where: Base-Base interactions energy: -685.894 where: short stacking energy: -281.712 Base-Backbone interact. energy: -1.802 local terms energy: -298.056465 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -90.069 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -902.713306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.713306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.110347 (E_RNA) where: Base-Base interactions energy: -627.126 where: short stacking energy: -273.157 Base-Backbone interact. energy: 2.566 local terms energy: -279.549958 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -77.799 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -882.950351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.950351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.956442 (E_RNA) where: Base-Base interactions energy: -600.195 where: short stacking energy: -251.096 Base-Backbone interact. energy: -0.469 local terms energy: -283.292089 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -75.647 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -863.620034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.620034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.306508 (E_RNA) where: Base-Base interactions energy: -593.169 where: short stacking energy: -250.781 Base-Backbone interact. energy: -0.462 local terms energy: -270.675840 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -809.973273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.973273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.441351 (E_RNA) where: Base-Base interactions energy: -578.311 where: short stacking energy: -238.637 Base-Backbone interact. energy: -1.115 local terms energy: -233.015664 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -771.292844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.292844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.320989 (E_RNA) where: Base-Base interactions energy: -542.845 where: short stacking energy: -238.042 Base-Backbone interact. energy: 0.460 local terms energy: -230.935690 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1106.455925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.455925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.313682 (E_RNA) where: Base-Base interactions energy: -757.602 where: short stacking energy: -333.468 Base-Backbone interact. energy: -1.081 local terms energy: -348.630811 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -108.607 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1084.162777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.162777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.815191 (E_RNA) where: Base-Base interactions energy: -741.025 where: short stacking energy: -322.901 Base-Backbone interact. energy: -1.665 local terms energy: -342.125158 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -99.804 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: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1057.507259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.507259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.374017 (E_RNA) where: Base-Base interactions energy: -736.405 where: short stacking energy: -316.529 Base-Backbone interact. energy: -0.806 local terms energy: -321.162642 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -103.549 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -982.079891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.079891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.172104 (E_RNA) where: Base-Base interactions energy: -680.627 where: short stacking energy: -297.003 Base-Backbone interact. energy: 0.178 local terms energy: -302.722737 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -85.487 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1013.512633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.512633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.984334 (E_RNA) where: Base-Base interactions energy: -712.424 where: short stacking energy: -303.339 Base-Backbone interact. energy: -1.418 local terms energy: -300.142780 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -926.155584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.155584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.949460 (E_RNA) where: Base-Base interactions energy: -640.332 where: short stacking energy: -250.470 Base-Backbone interact. energy: 0.212 local terms energy: -286.829415 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -879.082779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.082779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.254693 (E_RNA) where: Base-Base interactions energy: -605.641 where: short stacking energy: -259.298 Base-Backbone interact. energy: -0.929 local terms energy: -273.684197 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -80.164 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -861.179771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.179771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.642924 (E_RNA) where: Base-Base interactions energy: -597.461 where: short stacking energy: -239.785 Base-Backbone interact. energy: -0.431 local terms energy: -263.750209 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -820.788516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.788516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.655834 (E_RNA) where: Base-Base interactions energy: -567.193 where: short stacking energy: -237.160 Base-Backbone interact. energy: -1.035 local terms energy: -253.427817 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -738.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.565375 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -212.882 Base-Backbone interact. energy: -0.175 local terms energy: -241.301757 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1100.260017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.260017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.419161 (E_RNA) where: Base-Base interactions energy: -757.062 where: short stacking energy: -334.240 Base-Backbone interact. energy: -0.098 local terms energy: -344.259270 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -105.514 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1089.117969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.117969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.400425 (E_RNA) where: Base-Base interactions energy: -750.314 where: short stacking energy: -321.437 Base-Backbone interact. energy: -0.478 local terms energy: -338.607564 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -97.472 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1061.168702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.168702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.604265 (E_RNA) where: Base-Base interactions energy: -726.626 where: short stacking energy: -306.924 Base-Backbone interact. energy: -0.598 local terms energy: -334.380116 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -101.021 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -962.617598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.617598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.329256 (E_RNA) where: Base-Base interactions energy: -657.393 where: short stacking energy: -273.388 Base-Backbone interact. energy: -0.246 local terms energy: -305.689865 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -85.280 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -992.792199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.792199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.257531 (E_RNA) where: Base-Base interactions energy: -697.688 where: short stacking energy: -305.174 Base-Backbone interact. energy: -0.549 local terms energy: -295.020704 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -97.568 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -929.527631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.527631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.572108 (E_RNA) where: Base-Base interactions energy: -636.028 where: short stacking energy: -259.011 Base-Backbone interact. energy: -0.777 local terms energy: -293.767219 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -89.193 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -880.168765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.188847 (E_RNA) where: Base-Base interactions energy: -600.659 where: short stacking energy: -250.175 Base-Backbone interact. energy: -2.217 local terms energy: -278.312908 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -71.239 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: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -855.656105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.656105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.608352 (E_RNA) where: Base-Base interactions energy: -595.820 where: short stacking energy: -253.875 Base-Backbone interact. energy: 0.836 local terms energy: -261.623777 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -71.629 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: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -792.052465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.052465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.650580 (E_RNA) where: Base-Base interactions energy: -538.485 where: short stacking energy: -219.842 Base-Backbone interact. energy: -0.310 local terms energy: -254.854960 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -62.953 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -736.084428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.084428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.981237 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -218.276 Base-Backbone interact. energy: -1.760 local terms energy: -231.578822 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -58.449 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1098.408437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.408437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.902380 (E_RNA) where: Base-Base interactions energy: -765.546 where: short stacking energy: -334.292 Base-Backbone interact. energy: -0.599 local terms energy: -332.758116 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -106.444 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1093.167694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.167694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.048110 (E_RNA) where: Base-Base interactions energy: -760.832 where: short stacking energy: -320.633 Base-Backbone interact. energy: 0.765 local terms energy: -333.981632 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -105.436 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1057.554752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.554752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.467822 (E_RNA) where: Base-Base interactions energy: -733.516 where: short stacking energy: -312.265 Base-Backbone interact. energy: -0.813 local terms energy: -325.138284 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -66.956 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -100.147 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1010.144591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.144591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.046621 (E_RNA) where: Base-Base interactions energy: -717.091 where: short stacking energy: -296.138 Base-Backbone interact. energy: -2.191 local terms energy: -291.764595 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -88.490 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -950.887119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.887119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.000066 (E_RNA) where: Base-Base interactions energy: -655.657 where: short stacking energy: -270.571 Base-Backbone interact. energy: -1.394 local terms energy: -294.949552 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -81.564 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -905.771110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.771110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.277976 (E_RNA) where: Base-Base interactions energy: -613.015 where: short stacking energy: -276.180 Base-Backbone interact. energy: -1.448 local terms energy: -292.815057 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -81.893 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -884.296946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.296946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.575322 (E_RNA) where: Base-Base interactions energy: -598.014 where: short stacking energy: -264.026 Base-Backbone interact. energy: 0.162 local terms energy: -287.723810 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -85.382 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -855.779089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.779089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.650520 (E_RNA) where: Base-Base interactions energy: -591.044 where: short stacking energy: -271.113 Base-Backbone interact. energy: 0.291 local terms energy: -266.897576 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -73.758 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -783.392783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.392783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.458018 (E_RNA) where: Base-Base interactions energy: -538.685 where: short stacking energy: -235.951 Base-Backbone interact. energy: -0.978 local terms energy: -246.794931 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -810.335632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.335632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.067371 (E_RNA) where: Base-Base interactions energy: -555.634 where: short stacking energy: -232.110 Base-Backbone interact. energy: -2.356 local terms energy: -254.076937 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1095.345524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.345524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.687724 (E_RNA) where: Base-Base interactions energy: -760.881 where: short stacking energy: -323.386 Base-Backbone interact. energy: -0.792 local terms energy: -334.014113 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -105.725 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1092.377188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.377188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.014268 (E_RNA) where: Base-Base interactions energy: -747.316 where: short stacking energy: -318.796 Base-Backbone interact. energy: -0.494 local terms energy: -345.204374 where: bonds (distance) C4'-P energy: -64.373 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -104.212 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1072.781847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.781847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.913489 (E_RNA) where: Base-Base interactions energy: -737.762 where: short stacking energy: -311.305 Base-Backbone interact. energy: -0.972 local terms energy: -335.179533 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -102.080 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1008.700644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.700644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.199889 (E_RNA) where: Base-Base interactions energy: -691.372 where: short stacking energy: -306.279 Base-Backbone interact. energy: -0.602 local terms energy: -317.225195 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -943.462442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.462442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.214118 (E_RNA) where: Base-Base interactions energy: -656.808 where: short stacking energy: -281.415 Base-Backbone interact. energy: -0.111 local terms energy: -288.294462 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -89.934 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -869.785712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.785712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.448015 (E_RNA) where: Base-Base interactions energy: -586.536 where: short stacking energy: -260.387 Base-Backbone interact. energy: -0.654 local terms energy: -283.258148 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -884.603685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.603685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.091129 (E_RNA) where: Base-Base interactions energy: -586.691 where: short stacking energy: -265.442 Base-Backbone interact. energy: -1.048 local terms energy: -298.352107 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -81.813 Dist. restrs. and SS energy: 1.487 (S_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: 74 Temperature: 1.250000 Total energy: -857.393083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.393083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.733328 (E_RNA) where: Base-Base interactions energy: -604.874 where: short stacking energy: -256.380 Base-Backbone interact. energy: -0.473 local terms energy: -253.386699 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -823.418751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.418751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.160031 (E_RNA) where: Base-Base interactions energy: -582.232 where: short stacking energy: -238.150 Base-Backbone interact. energy: -1.133 local terms energy: -240.795579 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -787.963066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.963066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.429004 (E_RNA) where: Base-Base interactions energy: -537.440 where: short stacking energy: -225.198 Base-Backbone interact. energy: -0.229 local terms energy: -251.760423 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -63.286 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1119.994229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.994229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.231744 (E_RNA) where: Base-Base interactions energy: -764.714 where: short stacking energy: -335.712 Base-Backbone interact. energy: -0.841 local terms energy: -354.676152 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1082.023717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.023717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.222725 (E_RNA) where: Base-Base interactions energy: -754.011 where: short stacking energy: -317.503 Base-Backbone interact. energy: -0.464 local terms energy: -327.747859 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -101.908 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1068.880631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.880631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.853847 (E_RNA) where: Base-Base interactions energy: -732.770 where: short stacking energy: -321.517 Base-Backbone interact. energy: -0.732 local terms energy: -336.351482 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -53.857 tors. eta vs tors. theta energy: -104.614 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1025.822031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.822031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.863052 (E_RNA) where: Base-Base interactions energy: -707.865 where: short stacking energy: -306.489 Base-Backbone interact. energy: -1.489 local terms energy: -318.509144 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -69.764 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -96.082 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -951.406443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.406443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.648296 (E_RNA) where: Base-Base interactions energy: -648.688 where: short stacking energy: -275.383 Base-Backbone interact. energy: -0.725 local terms energy: -303.235599 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -84.728 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -913.139181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.139181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.268218 (E_RNA) where: Base-Base interactions energy: -622.897 where: short stacking energy: -273.538 Base-Backbone interact. energy: -0.220 local terms energy: -291.151955 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -78.504 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -871.574615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.574615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.715935 (E_RNA) where: Base-Base interactions energy: -594.597 where: short stacking energy: -253.684 Base-Backbone interact. energy: -1.144 local terms energy: -276.974545 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -870.666500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.666500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.061218 (E_RNA) where: Base-Base interactions energy: -601.020 where: short stacking energy: -257.635 Base-Backbone interact. energy: 2.009 local terms energy: -273.050070 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -71.882 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -776.030324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.030324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.751934 (E_RNA) where: Base-Base interactions energy: -534.402 where: short stacking energy: -212.211 Base-Backbone interact. energy: -1.863 local terms energy: -242.486601 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -788.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.503067 (E_RNA) where: Base-Base interactions energy: -543.502 where: short stacking energy: -234.686 Base-Backbone interact. energy: -0.667 local terms energy: -246.333765 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1106.341213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.341213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.960689 (E_RNA) where: Base-Base interactions energy: -758.746 where: short stacking energy: -331.097 Base-Backbone interact. energy: -1.098 local terms energy: -347.116375 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -103.506 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1083.834610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.834610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.659805 (E_RNA) where: Base-Base interactions energy: -747.803 where: short stacking energy: -319.611 Base-Backbone interact. energy: -0.954 local terms energy: -335.902588 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -105.851 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1056.119615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.119615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.416146 (E_RNA) where: Base-Base interactions energy: -732.721 where: short stacking energy: -322.154 Base-Backbone interact. energy: 0.244 local terms energy: -323.939150 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -106.264 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -993.147498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.147498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.793276 (E_RNA) where: Base-Base interactions energy: -691.177 where: short stacking energy: -289.306 Base-Backbone interact. energy: -1.280 local terms energy: -301.335968 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -955.022006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.022006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.635112 (E_RNA) where: Base-Base interactions energy: -646.726 where: short stacking energy: -285.814 Base-Backbone interact. energy: -0.560 local terms energy: -308.348634 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -92.933 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -912.232882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.232882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.852626 (E_RNA) where: Base-Base interactions energy: -625.766 where: short stacking energy: -282.136 Base-Backbone interact. energy: 4.029 local terms energy: -291.115577 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -866.149440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.149440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.863840 (E_RNA) where: Base-Base interactions energy: -590.597 where: short stacking energy: -243.678 Base-Backbone interact. energy: -0.711 local terms energy: -275.555961 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -75.033 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -866.480768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.480768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.647706 (E_RNA) where: Base-Base interactions energy: -593.584 where: short stacking energy: -255.516 Base-Backbone interact. energy: -0.541 local terms energy: -274.522026 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -82.313 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -799.363325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.363325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.200404 (E_RNA) where: Base-Base interactions energy: -553.704 where: short stacking energy: -220.703 Base-Backbone interact. energy: 0.945 local terms energy: -247.442090 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -811.808112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.808112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.893168 (E_RNA) where: Base-Base interactions energy: -571.198 where: short stacking energy: -249.696 Base-Backbone interact. energy: -0.814 local terms energy: -244.881148 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 5.085 (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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1116.557216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.557216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.693865 (E_RNA) where: Base-Base interactions energy: -772.035 where: short stacking energy: -338.940 Base-Backbone interact. energy: -0.668 local terms energy: -343.990647 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -75.038 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -107.191 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1086.955326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.955326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.561055 (E_RNA) where: Base-Base interactions energy: -752.487 where: short stacking energy: -328.941 Base-Backbone interact. energy: -1.257 local terms energy: -333.817464 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -103.720 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1078.059194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.059194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.983255 (E_RNA) where: Base-Base interactions energy: -737.664 where: short stacking energy: -321.701 Base-Backbone interact. energy: -0.401 local terms energy: -340.917888 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -73.035 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -104.720 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -985.342508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.342508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.336523 (E_RNA) where: Base-Base interactions energy: -685.958 where: short stacking energy: -290.581 Base-Backbone interact. energy: -0.849 local terms energy: -299.530039 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -63.182 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -972.269044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.269044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.499113 (E_RNA) where: Base-Base interactions energy: -669.290 where: short stacking energy: -276.999 Base-Backbone interact. energy: -0.779 local terms energy: -303.430929 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -87.755 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -932.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.710522 (E_RNA) where: Base-Base interactions energy: -643.028 where: short stacking energy: -285.576 Base-Backbone interact. energy: -2.023 local terms energy: -287.659332 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -86.588 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -872.303505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.303505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.533959 (E_RNA) where: Base-Base interactions energy: -616.946 where: short stacking energy: -275.385 Base-Backbone interact. energy: 0.279 local terms energy: -256.866677 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -82.219 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -856.393485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.393485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.213768 (E_RNA) where: Base-Base interactions energy: -587.929 where: short stacking energy: -243.518 Base-Backbone interact. energy: -1.813 local terms energy: -268.472379 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -73.751 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -861.683012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.683012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.297944 (E_RNA) where: Base-Base interactions energy: -584.196 where: short stacking energy: -250.288 Base-Backbone interact. energy: -0.731 local terms energy: -278.370912 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -83.577 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -826.098326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.098326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.103478 (E_RNA) where: Base-Base interactions energy: -573.001 where: short stacking energy: -258.977 Base-Backbone interact. energy: 0.875 local terms energy: -257.977222 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1108.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.789718 (E_RNA) where: Base-Base interactions energy: -771.786 where: short stacking energy: -342.691 Base-Backbone interact. energy: -0.324 local terms energy: -336.679863 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -73.913 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -102.067 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1085.212659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.187610 (E_RNA) where: Base-Base interactions energy: -749.019 where: short stacking energy: -317.466 Base-Backbone interact. energy: -0.311 local terms energy: -336.857645 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -101.193 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1061.447191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.447191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.338540 (E_RNA) where: Base-Base interactions energy: -724.936 where: short stacking energy: -306.617 Base-Backbone interact. energy: -1.049 local terms energy: -336.353959 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -98.690 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -989.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.828104 (E_RNA) where: Base-Base interactions energy: -674.540 where: short stacking energy: -295.154 Base-Backbone interact. energy: 1.468 local terms energy: -316.756990 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -994.835301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.835301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.609053 (E_RNA) where: Base-Base interactions energy: -694.128 where: short stacking energy: -296.364 Base-Backbone interact. energy: -0.880 local terms energy: -300.601614 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -93.072 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -920.070580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.070580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.760727 (E_RNA) where: Base-Base interactions energy: -625.297 where: short stacking energy: -266.066 Base-Backbone interact. energy: -0.176 local terms energy: -295.286984 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -81.925 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -892.787657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.787657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.725131 (E_RNA) where: Base-Base interactions energy: -618.984 where: short stacking energy: -264.059 Base-Backbone interact. energy: 0.062 local terms energy: -274.803192 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -82.954 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -856.454236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.454236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.898614 (E_RNA) where: Base-Base interactions energy: -596.868 where: short stacking energy: -251.481 Base-Backbone interact. energy: -0.896 local terms energy: -260.134822 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -829.642345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.642345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.251711 (E_RNA) where: Base-Base interactions energy: -575.346 where: short stacking energy: -245.065 Base-Backbone interact. energy: -0.633 local terms energy: -254.272877 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -800.727094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.727094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.704847 (E_RNA) where: Base-Base interactions energy: -547.758 where: short stacking energy: -230.512 Base-Backbone interact. energy: -0.617 local terms energy: -254.329939 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1107.981754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.981754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.617103 (E_RNA) where: Base-Base interactions energy: -769.329 where: short stacking energy: -340.242 Base-Backbone interact. energy: -0.863 local terms energy: -338.425502 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -103.345 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1079.410904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.410904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.973981 (E_RNA) where: Base-Base interactions energy: -762.402 where: short stacking energy: -320.995 Base-Backbone interact. energy: -1.391 local terms energy: -316.181685 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -47.784 tors. eta vs tors. theta energy: -91.758 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1071.714297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.714297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.371128 (E_RNA) where: Base-Base interactions energy: -734.024 where: short stacking energy: -301.893 Base-Backbone interact. energy: -1.548 local terms energy: -336.799123 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -989.068429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.068429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.154093 (E_RNA) where: Base-Base interactions energy: -687.936 where: short stacking energy: -281.534 Base-Backbone interact. energy: -1.026 local terms energy: -301.192616 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -88.613 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -955.310903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.310903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.197570 (E_RNA) where: Base-Base interactions energy: -657.448 where: short stacking energy: -295.063 Base-Backbone interact. energy: -0.481 local terms energy: -298.268514 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -87.924 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -930.288489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.288489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.608560 (E_RNA) where: Base-Base interactions energy: -638.981 where: short stacking energy: -287.080 Base-Backbone interact. energy: -2.494 local terms energy: -290.133224 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -86.231 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -863.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.381674 (E_RNA) where: Base-Base interactions energy: -598.800 where: short stacking energy: -252.099 Base-Backbone interact. energy: -0.466 local terms energy: -265.115961 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -73.015 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: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -847.218698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.218698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.860893 (E_RNA) where: Base-Base interactions energy: -594.418 where: short stacking energy: -264.966 Base-Backbone interact. energy: -1.513 local terms energy: -251.929688 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -73.131 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -823.389997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.389997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.909954 (E_RNA) where: Base-Base interactions energy: -565.861 where: short stacking energy: -231.836 Base-Backbone interact. energy: -1.061 local terms energy: -257.987927 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -69.847 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -812.651788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.651788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.477453 (E_RNA) where: Base-Base interactions energy: -570.954 where: short stacking energy: -243.561 Base-Backbone interact. energy: 3.671 local terms energy: -246.193659 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -71.029 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1099.087975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.087975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.439761 (E_RNA) where: Base-Base interactions energy: -769.521 where: short stacking energy: -332.546 Base-Backbone interact. energy: -0.101 local terms energy: -329.818569 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -68.591 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -103.823 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1068.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.136802 (E_RNA) where: Base-Base interactions energy: -731.728 where: short stacking energy: -306.919 Base-Backbone interact. energy: -0.909 local terms energy: -336.499342 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -69.385 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -98.518 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1063.037693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.037693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.603145 (E_RNA) where: Base-Base interactions energy: -728.367 where: short stacking energy: -306.519 Base-Backbone interact. energy: 0.833 local terms energy: -337.068524 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -93.574 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1003.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.598432 (E_RNA) where: Base-Base interactions energy: -709.101 where: short stacking energy: -292.432 Base-Backbone interact. energy: 0.072 local terms energy: -295.569645 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -89.631 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -938.977155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.977155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.767510 (E_RNA) where: Base-Base interactions energy: -636.984 where: short stacking energy: -260.557 Base-Backbone interact. energy: -0.168 local terms energy: -302.615571 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -80.011 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -933.977203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.977203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.351151 (E_RNA) where: Base-Base interactions energy: -652.404 where: short stacking energy: -295.193 Base-Backbone interact. energy: -0.162 local terms energy: -282.785241 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -90.127 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -860.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.753808 (E_RNA) where: Base-Base interactions energy: -579.335 where: short stacking energy: -249.127 Base-Backbone interact. energy: -0.412 local terms energy: -282.005903 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -69.756 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -846.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.146509 (E_RNA) where: Base-Base interactions energy: -576.276 where: short stacking energy: -251.114 Base-Backbone interact. energy: -1.366 local terms energy: -270.504718 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -83.480 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -835.517595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.517595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.492110 (E_RNA) where: Base-Base interactions energy: -572.459 where: short stacking energy: -234.974 Base-Backbone interact. energy: 0.830 local terms energy: -264.863315 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -830.650910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.773536 (E_RNA) where: Base-Base interactions energy: -556.590 where: short stacking energy: -243.438 Base-Backbone interact. energy: -0.673 local terms energy: -274.510814 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -72.541 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1112.182624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.182624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.791146 (E_RNA) where: Base-Base interactions energy: -761.596 where: short stacking energy: -324.147 Base-Backbone interact. energy: -1.818 local terms energy: -349.376651 where: bonds (distance) C4'-P energy: -69.541 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -105.753 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1071.139655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.139655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.362112 (E_RNA) where: Base-Base interactions energy: -738.376 where: short stacking energy: -293.007 Base-Backbone interact. energy: 0.762 local terms energy: -334.748440 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -71.077 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -97.512 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1056.600237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.600237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.249774 (E_RNA) where: Base-Base interactions energy: -724.466 where: short stacking energy: -305.640 Base-Backbone interact. energy: 0.252 local terms energy: -334.036377 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -96.665 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -986.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.497369 (E_RNA) where: Base-Base interactions energy: -684.725 where: short stacking energy: -290.558 Base-Backbone interact. energy: -1.403 local terms energy: -301.369578 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -88.387 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -962.601859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.601859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.055565 (E_RNA) where: Base-Base interactions energy: -666.033 where: short stacking energy: -273.340 Base-Backbone interact. energy: -1.547 local terms energy: -295.475162 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -902.948711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.948711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.485157 (E_RNA) where: Base-Base interactions energy: -615.790 where: short stacking energy: -269.314 Base-Backbone interact. energy: -0.995 local terms energy: -287.699742 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -78.952 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -867.793107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.793107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.489418 (E_RNA) where: Base-Base interactions energy: -600.868 where: short stacking energy: -250.777 Base-Backbone interact. energy: 1.296 local terms energy: -268.917488 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -76.283 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -869.667449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.667449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.856572 (E_RNA) where: Base-Base interactions energy: -585.226 where: short stacking energy: -247.428 Base-Backbone interact. energy: -1.210 local terms energy: -285.420694 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -821.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.247107 (E_RNA) where: Base-Base interactions energy: -558.566 where: short stacking energy: -224.065 Base-Backbone interact. energy: -2.285 local terms energy: -263.395970 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -61.392 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -801.817364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.817364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.141716 (E_RNA) where: Base-Base interactions energy: -541.015 where: short stacking energy: -224.589 Base-Backbone interact. energy: -1.343 local terms energy: -260.783199 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1099.594106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.594106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.544320 (E_RNA) where: Base-Base interactions energy: -772.880 where: short stacking energy: -313.801 Base-Backbone interact. energy: -1.451 local terms energy: -326.213171 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -93.107 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1082.653050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.653050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.314534 (E_RNA) where: Base-Base interactions energy: -737.433 where: short stacking energy: -316.409 Base-Backbone interact. energy: -2.264 local terms energy: -343.617483 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -74.944 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -98.899 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1063.531590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.531590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.190118 (E_RNA) where: Base-Base interactions energy: -748.430 where: short stacking energy: -322.495 Base-Backbone interact. energy: -1.590 local terms energy: -314.169218 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -96.835 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1013.971536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.971536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.030623 (E_RNA) where: Base-Base interactions energy: -690.916 where: short stacking energy: -279.638 Base-Backbone interact. energy: -1.192 local terms energy: -322.923445 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -95.083 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -964.362472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.362472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.536755 (E_RNA) where: Base-Base interactions energy: -679.673 where: short stacking energy: -272.033 Base-Backbone interact. energy: 0.042 local terms energy: -285.905324 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -76.048 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -916.470575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.470575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.284657 (E_RNA) where: Base-Base interactions energy: -623.571 where: short stacking energy: -271.935 Base-Backbone interact. energy: 0.013 local terms energy: -293.726287 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -83.091 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -877.268159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.268159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.475445 (E_RNA) where: Base-Base interactions energy: -615.796 where: short stacking energy: -258.421 Base-Backbone interact. energy: 2.674 local terms energy: -269.354104 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -852.095060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.095060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.995215 (E_RNA) where: Base-Base interactions energy: -585.287 where: short stacking energy: -256.642 Base-Backbone interact. energy: 0.306 local terms energy: -268.013422 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -83.555 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -826.978652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.978652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.196241 (E_RNA) where: Base-Base interactions energy: -558.594 where: short stacking energy: -240.567 Base-Backbone interact. energy: -0.157 local terms energy: -270.445703 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -775.982484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.985226 (E_RNA) where: Base-Base interactions energy: -523.175 where: short stacking energy: -219.194 Base-Backbone interact. energy: -0.857 local terms energy: -252.952873 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1105.105985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.105985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.597615 (E_RNA) where: Base-Base interactions energy: -774.036 where: short stacking energy: -330.424 Base-Backbone interact. energy: -0.493 local terms energy: -331.068651 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -94.448 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1088.729878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.729878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.467261 (E_RNA) where: Base-Base interactions energy: -740.051 where: short stacking energy: -328.963 Base-Backbone interact. energy: -0.691 local terms energy: -349.725311 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -77.822 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -108.240 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1048.227537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.227537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.584301 (E_RNA) where: Base-Base interactions energy: -746.547 where: short stacking energy: -310.463 Base-Backbone interact. energy: -1.134 local terms energy: -300.903251 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -95.622 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1008.788919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.788919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.651997 (E_RNA) where: Base-Base interactions energy: -694.521 where: short stacking energy: -298.372 Base-Backbone interact. energy: -0.538 local terms energy: -314.592923 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -88.112 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -977.845685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.845685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.370588 (E_RNA) where: Base-Base interactions energy: -686.845 where: short stacking energy: -276.715 Base-Backbone interact. energy: -1.821 local terms energy: -289.705161 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -920.444914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.444914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.463251 (E_RNA) where: Base-Base interactions energy: -639.362 where: short stacking energy: -267.517 Base-Backbone interact. energy: -0.340 local terms energy: -285.761386 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -873.522661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.522661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.960816 (E_RNA) where: Base-Base interactions energy: -620.597 where: short stacking energy: -257.214 Base-Backbone interact. energy: -1.057 local terms energy: -254.307071 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -871.001896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.001896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.529325 (E_RNA) where: Base-Base interactions energy: -604.395 where: short stacking energy: -236.241 Base-Backbone interact. energy: -1.452 local terms energy: -266.682731 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -852.379488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.052317 (E_RNA) where: Base-Base interactions energy: -602.051 where: short stacking energy: -246.685 Base-Backbone interact. energy: -0.482 local terms energy: -250.519369 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -807.336945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.336945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.306844 (E_RNA) where: Base-Base interactions energy: -555.428 where: short stacking energy: -237.795 Base-Backbone interact. energy: -1.369 local terms energy: -251.509626 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -69.065 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: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1101.887208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.130639 (E_RNA) where: Base-Base interactions energy: -757.758 where: short stacking energy: -327.676 Base-Backbone interact. energy: -0.507 local terms energy: -343.866306 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -98.203 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1072.881070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.881070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.795479 (E_RNA) where: Base-Base interactions energy: -751.015 where: short stacking energy: -323.670 Base-Backbone interact. energy: -0.759 local terms energy: -322.021831 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -67.291 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -100.396 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1065.669223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.669223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.378172 (E_RNA) where: Base-Base interactions energy: -733.054 where: short stacking energy: -308.621 Base-Backbone interact. energy: -1.815 local terms energy: -331.509240 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -94.460 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1024.927768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.927768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.588045 (E_RNA) where: Base-Base interactions energy: -716.352 where: short stacking energy: -304.815 Base-Backbone interact. energy: -0.414 local terms energy: -308.822208 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -67.806 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -89.947 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -956.394089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.394089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.937556 (E_RNA) where: Base-Base interactions energy: -657.687 where: short stacking energy: -243.415 Base-Backbone interact. energy: -1.159 local terms energy: -298.091967 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -905.461039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.461039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.772682 (E_RNA) where: Base-Base interactions energy: -610.814 where: short stacking energy: -250.445 Base-Backbone interact. energy: -1.913 local terms energy: -294.045784 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -70.718 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -885.683179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.683179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.257867 (E_RNA) where: Base-Base interactions energy: -606.910 where: short stacking energy: -259.316 Base-Backbone interact. energy: 2.744 local terms energy: -282.092061 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -61.966 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -878.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.542108 (E_RNA) where: Base-Base interactions energy: -614.594 where: short stacking energy: -272.519 Base-Backbone interact. energy: 0.115 local terms energy: -265.062963 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -84.917 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -817.906437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.906437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.053944 (E_RNA) where: Base-Base interactions energy: -549.466 where: short stacking energy: -239.169 Base-Backbone interact. energy: -0.382 local terms energy: -269.205756 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -72.764 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -810.022857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.022857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.082955 (E_RNA) where: Base-Base interactions energy: -579.125 where: short stacking energy: -243.071 Base-Backbone interact. energy: 3.455 local terms energy: -237.412868 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1104.808411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.808411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.644227 (E_RNA) where: Base-Base interactions energy: -781.076 where: short stacking energy: -330.783 Base-Backbone interact. energy: -0.590 local terms energy: -323.977637 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -99.377 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1079.744827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.744827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.347136 (E_RNA) where: Base-Base interactions energy: -754.225 where: short stacking energy: -324.818 Base-Backbone interact. energy: -1.114 local terms energy: -325.008086 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -97.037 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1058.615106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.615106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.320998 (E_RNA) where: Base-Base interactions energy: -732.680 where: short stacking energy: -298.269 Base-Backbone interact. energy: -1.138 local terms energy: -325.503219 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -92.190 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1001.581445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.581445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.682695 (E_RNA) where: Base-Base interactions energy: -705.332 where: short stacking energy: -292.912 Base-Backbone interact. energy: 0.231 local terms energy: -297.582352 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -83.233 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -990.476263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.476263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.460068 (E_RNA) where: Base-Base interactions energy: -682.182 where: short stacking energy: -289.281 Base-Backbone interact. energy: -1.141 local terms energy: -308.136330 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -94.105 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -898.996959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.996959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.586082 (E_RNA) where: Base-Base interactions energy: -620.934 where: short stacking energy: -268.309 Base-Backbone interact. energy: -0.369 local terms energy: -278.283198 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -862.287064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.287064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.541935 (E_RNA) where: Base-Base interactions energy: -593.201 where: short stacking energy: -262.254 Base-Backbone interact. energy: 1.586 local terms energy: -272.926949 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -830.486838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.486838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.322291 (E_RNA) where: Base-Base interactions energy: -576.388 where: short stacking energy: -252.476 Base-Backbone interact. energy: -0.984 local terms energy: -255.949874 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -808.551825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.551825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.239495 (E_RNA) where: Base-Base interactions energy: -543.634 where: short stacking energy: -242.835 Base-Backbone interact. energy: -1.278 local terms energy: -269.327079 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 5.688 (S_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: 85 Temperature: 1.350000 Total energy: -802.724241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.724241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.298431 (E_RNA) where: Base-Base interactions energy: -581.395 where: short stacking energy: -252.477 Base-Backbone interact. energy: -0.243 local terms energy: -222.660393 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -60.004 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1115.424423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.424423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.911946 (E_RNA) where: Base-Base interactions energy: -767.073 where: short stacking energy: -334.133 Base-Backbone interact. energy: -1.098 local terms energy: -347.741464 where: bonds (distance) C4'-P energy: -59.119 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -72.960 flat angles P-C4'-P energy: -52.099 tors. eta vs tors. theta energy: -102.484 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1079.565531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.565531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.175533 (E_RNA) where: Base-Base interactions energy: -743.285 where: short stacking energy: -323.052 Base-Backbone interact. energy: -1.022 local terms energy: -335.868256 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -99.597 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1065.704054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.704054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.167456 (E_RNA) where: Base-Base interactions energy: -732.382 where: short stacking energy: -310.523 Base-Backbone interact. energy: -1.209 local terms energy: -332.576451 where: bonds (distance) C4'-P energy: -69.053 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -89.213 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1015.514149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.514149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.218812 (E_RNA) where: Base-Base interactions energy: -716.275 where: short stacking energy: -290.304 Base-Backbone interact. energy: -0.399 local terms energy: -299.545470 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -67.008 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -963.965202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.965202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.492833 (E_RNA) where: Base-Base interactions energy: -668.378 where: short stacking energy: -286.316 Base-Backbone interact. energy: -2.316 local terms energy: -293.798887 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -990.610412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.610412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.931735 (E_RNA) where: Base-Base interactions energy: -698.019 where: short stacking energy: -296.476 Base-Backbone interact. energy: -0.195 local terms energy: -293.717610 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -87.343 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -876.713722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.713722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.529138 (E_RNA) where: Base-Base interactions energy: -586.188 where: short stacking energy: -255.299 Base-Backbone interact. energy: -0.641 local terms energy: -292.700629 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -77.261 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -867.412933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.412933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.628518 (E_RNA) where: Base-Base interactions energy: -584.926 where: short stacking energy: -257.655 Base-Backbone interact. energy: -0.217 local terms energy: -283.485345 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -80.056 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -840.442044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.442044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.008796 (E_RNA) where: Base-Base interactions energy: -576.039 where: short stacking energy: -238.809 Base-Backbone interact. energy: -1.299 local terms energy: -264.670302 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -786.963597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.963597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.582954 (E_RNA) where: Base-Base interactions energy: -532.211 where: short stacking energy: -218.710 Base-Backbone interact. energy: -0.830 local terms energy: -254.541596 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1117.881524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.881524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.330845 (E_RNA) where: Base-Base interactions energy: -774.187 where: short stacking energy: -336.772 Base-Backbone interact. energy: -1.262 local terms energy: -342.881134 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -103.635 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1075.393517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.393517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.517887 (E_RNA) where: Base-Base interactions energy: -752.139 where: short stacking energy: -328.329 Base-Backbone interact. energy: -1.712 local terms energy: -322.666909 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -104.455 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1052.458729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.458729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.455977 (E_RNA) where: Base-Base interactions energy: -728.574 where: short stacking energy: -308.913 Base-Backbone interact. energy: -1.859 local terms energy: -323.023660 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -92.592 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1002.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.807427 (E_RNA) where: Base-Base interactions energy: -702.877 where: short stacking energy: -292.875 Base-Backbone interact. energy: -1.128 local terms energy: -299.802011 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -47.487 tors. eta vs tors. theta energy: -86.423 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -977.406849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.406849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.019224 (E_RNA) where: Base-Base interactions energy: -675.266 where: short stacking energy: -276.363 Base-Backbone interact. energy: -1.469 local terms energy: -301.283779 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -84.563 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1011.048890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.048890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.143767 (E_RNA) where: Base-Base interactions energy: -699.225 where: short stacking energy: -291.797 Base-Backbone interact. energy: -0.499 local terms energy: -313.419176 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -48.636 tors. eta vs tors. theta energy: -87.059 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -874.915490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.915490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.800859 (E_RNA) where: Base-Base interactions energy: -587.303 where: short stacking energy: -251.900 Base-Backbone interact. energy: 0.294 local terms energy: -290.791746 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -879.990955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.990955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.179768 (E_RNA) where: Base-Base interactions energy: -603.196 where: short stacking energy: -262.875 Base-Backbone interact. energy: -0.933 local terms energy: -277.050771 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -77.464 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -840.492134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.492134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.668179 (E_RNA) where: Base-Base interactions energy: -577.661 where: short stacking energy: -257.297 Base-Backbone interact. energy: -0.154 local terms energy: -263.852668 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -808.221928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.221928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.816687 (E_RNA) where: Base-Base interactions energy: -577.022 where: short stacking energy: -243.128 Base-Backbone interact. energy: -0.360 local terms energy: -233.434528 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 2.595 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1113.522318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.522318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.310795 (E_RNA) where: Base-Base interactions energy: -767.271 where: short stacking energy: -342.682 Base-Backbone interact. energy: -0.458 local terms energy: -346.581489 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -56.229 tors. eta vs tors. theta energy: -109.514 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1071.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.701839 (E_RNA) where: Base-Base interactions energy: -740.095 where: short stacking energy: -322.538 Base-Backbone interact. energy: -1.059 local terms energy: -330.547622 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -63.139 flat angles C4'-P-C4' energy: -71.742 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -99.795 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1064.038970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.038970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.828128 (E_RNA) where: Base-Base interactions energy: -743.573 where: short stacking energy: -308.730 Base-Backbone interact. energy: -1.837 local terms energy: -319.417871 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -95.800 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -997.094363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.094363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.763110 (E_RNA) where: Base-Base interactions energy: -688.124 where: short stacking energy: -286.900 Base-Backbone interact. energy: -0.746 local terms energy: -308.892565 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -93.386 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -986.143700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.143700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.278682 (E_RNA) where: Base-Base interactions energy: -682.485 where: short stacking energy: -288.658 Base-Backbone interact. energy: -1.884 local terms energy: -302.910378 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -946.116916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.116916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.092990 (E_RNA) where: Base-Base interactions energy: -666.012 where: short stacking energy: -280.149 Base-Backbone interact. energy: -1.109 local terms energy: -279.972022 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -86.836 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -887.366728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.366728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.054394 (E_RNA) where: Base-Base interactions energy: -617.427 where: short stacking energy: -271.846 Base-Backbone interact. energy: 0.630 local terms energy: -271.257594 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -77.899 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -861.747887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.747887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.924007 (E_RNA) where: Base-Base interactions energy: -582.687 where: short stacking energy: -252.436 Base-Backbone interact. energy: 0.443 local terms energy: -280.680516 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -812.485640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.485640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.982297 (E_RNA) where: Base-Base interactions energy: -566.667 where: short stacking energy: -234.880 Base-Backbone interact. energy: -1.416 local terms energy: -246.900114 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -797.223822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.223822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.088763 (E_RNA) where: Base-Base interactions energy: -551.952 where: short stacking energy: -228.467 Base-Backbone interact. energy: -0.996 local terms energy: -250.140398 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: 5.865 (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: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1097.492301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.492301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.337934 (E_RNA) where: Base-Base interactions energy: -760.416 where: short stacking energy: -321.181 Base-Backbone interact. energy: -0.017 local terms energy: -337.905210 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -67.151 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -106.215 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1072.647757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.647757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.011363 (E_RNA) where: Base-Base interactions energy: -755.618 where: short stacking energy: -325.419 Base-Backbone interact. energy: -1.455 local terms energy: -316.938213 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -97.412 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1057.257118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.257118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.000634 (E_RNA) where: Base-Base interactions energy: -724.674 where: short stacking energy: -312.595 Base-Backbone interact. energy: 0.156 local terms energy: -333.482416 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -68.453 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -97.666 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -990.085907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.085907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.517345 (E_RNA) where: Base-Base interactions energy: -691.107 where: short stacking energy: -291.751 Base-Backbone interact. energy: -1.068 local terms energy: -298.342413 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -88.440 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -980.661824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.661824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.981577 (E_RNA) where: Base-Base interactions energy: -680.724 where: short stacking energy: -282.363 Base-Backbone interact. energy: -2.113 local terms energy: -299.144737 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -90.034 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -913.228132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.228132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.999857 (E_RNA) where: Base-Base interactions energy: -635.647 where: short stacking energy: -277.895 Base-Backbone interact. energy: 1.415 local terms energy: -279.767615 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -82.390 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -872.435426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.435426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.667650 (E_RNA) where: Base-Base interactions energy: -598.044 where: short stacking energy: -252.353 Base-Backbone interact. energy: 0.252 local terms energy: -275.875635 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -863.287633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.287633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.161716 (E_RNA) where: Base-Base interactions energy: -584.829 where: short stacking energy: -249.056 Base-Backbone interact. energy: -1.158 local terms energy: -278.174823 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -839.376796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.376796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.935913 (E_RNA) where: Base-Base interactions energy: -581.029 where: short stacking energy: -241.176 Base-Backbone interact. energy: 2.170 local terms energy: -262.076688 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -73.963 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -802.396115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.396115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.782340 (E_RNA) where: Base-Base interactions energy: -569.686 where: short stacking energy: -235.167 Base-Backbone interact. energy: -0.757 local terms energy: -233.338967 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1113.133807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.133807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.595736 (E_RNA) where: Base-Base interactions energy: -766.835 where: short stacking energy: -337.933 Base-Backbone interact. energy: -0.800 local terms energy: -345.961174 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -70.931 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -108.404 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1060.841687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.841687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.877151 (E_RNA) where: Base-Base interactions energy: -745.391 where: short stacking energy: -323.996 Base-Backbone interact. energy: -0.496 local terms energy: -315.990133 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -96.881 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1007.892339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.892339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.367819 (E_RNA) where: Base-Base interactions energy: -691.252 where: short stacking energy: -292.543 Base-Backbone interact. energy: -0.647 local terms energy: -316.468536 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -89.497 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1018.070322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.070322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.159382 (E_RNA) where: Base-Base interactions energy: -704.744 where: short stacking energy: -303.814 Base-Backbone interact. energy: -0.951 local terms energy: -313.464438 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -93.252 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -999.989954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.989954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.491106 (E_RNA) where: Base-Base interactions energy: -697.800 where: short stacking energy: -275.935 Base-Backbone interact. energy: -0.532 local terms energy: -302.158411 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -85.408 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -915.437846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.437846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.989926 (E_RNA) where: Base-Base interactions energy: -633.972 where: short stacking energy: -271.253 Base-Backbone interact. energy: 0.242 local terms energy: -282.259735 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -82.738 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: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -871.390921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.390921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.518435 (E_RNA) where: Base-Base interactions energy: -588.662 where: short stacking energy: -243.915 Base-Backbone interact. energy: -1.470 local terms energy: -282.385843 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -68.579 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: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -856.257987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.257987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.322813 (E_RNA) where: Base-Base interactions energy: -594.106 where: short stacking energy: -241.543 Base-Backbone interact. energy: -0.451 local terms energy: -262.766429 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -73.486 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -838.621761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.621761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.808364 (E_RNA) where: Base-Base interactions energy: -566.763 where: short stacking energy: -253.349 Base-Backbone interact. energy: -1.510 local terms energy: -271.535574 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -69.366 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -839.089540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.089540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.144943 (E_RNA) where: Base-Base interactions energy: -586.272 where: short stacking energy: -243.338 Base-Backbone interact. energy: -0.278 local terms energy: -253.594702 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1110.978613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.978613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.434370 (E_RNA) where: Base-Base interactions energy: -755.731 where: short stacking energy: -331.074 Base-Backbone interact. energy: -0.526 local terms energy: -356.177170 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -108.170 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1073.278845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.278845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.648939 (E_RNA) where: Base-Base interactions energy: -742.461 where: short stacking energy: -311.998 Base-Backbone interact. energy: -1.280 local terms energy: -329.907450 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -102.038 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1027.781524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.781524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.562090 (E_RNA) where: Base-Base interactions energy: -697.628 where: short stacking energy: -297.475 Base-Backbone interact. energy: -0.144 local terms energy: -330.790085 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -64.045 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -87.525 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1018.544832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.544832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.609058 (E_RNA) where: Base-Base interactions energy: -712.670 where: short stacking energy: -319.535 Base-Backbone interact. energy: -1.509 local terms energy: -305.429604 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -96.396 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -976.886261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.886261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.322702 (E_RNA) where: Base-Base interactions energy: -668.947 where: short stacking energy: -265.383 Base-Backbone interact. energy: -2.703 local terms energy: -306.672931 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -82.254 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -873.858405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.858405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.479085 (E_RNA) where: Base-Base interactions energy: -602.427 where: short stacking energy: -251.087 Base-Backbone interact. energy: -0.310 local terms energy: -271.741610 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -74.476 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -880.573254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.573254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.644794 (E_RNA) where: Base-Base interactions energy: -609.637 where: short stacking energy: -264.689 Base-Backbone interact. energy: -0.851 local terms energy: -271.156414 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -77.870 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -838.393024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.393024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.465270 (E_RNA) where: Base-Base interactions energy: -559.500 where: short stacking energy: -237.163 Base-Backbone interact. energy: -0.993 local terms energy: -278.972097 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -67.881 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: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -806.653209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.653209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.522084 (E_RNA) where: Base-Base interactions energy: -570.477 where: short stacking energy: -248.408 Base-Backbone interact. energy: 0.254 local terms energy: -239.298891 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -812.394633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.394633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.405062 (E_RNA) where: Base-Base interactions energy: -572.262 where: short stacking energy: -233.747 Base-Backbone interact. energy: -0.090 local terms energy: -241.052817 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -76.662 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: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1093.631169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.631169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.305140 (E_RNA) where: Base-Base interactions energy: -751.243 where: short stacking energy: -336.954 Base-Backbone interact. energy: -0.907 local terms energy: -342.155250 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -72.338 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -103.925 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: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1076.358178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.358178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.964752 (E_RNA) where: Base-Base interactions energy: -742.834 where: short stacking energy: -318.416 Base-Backbone interact. energy: -0.926 local terms energy: -333.204434 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -70.033 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -101.317 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1057.286825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.286825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.285651 (E_RNA) where: Base-Base interactions energy: -736.373 where: short stacking energy: -316.760 Base-Backbone interact. energy: -0.447 local terms energy: -321.465936 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -73.551 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -102.708 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1010.772660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.772660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.109997 (E_RNA) where: Base-Base interactions energy: -701.273 where: short stacking energy: -297.787 Base-Backbone interact. energy: -0.317 local terms energy: -310.519440 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -92.433 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -974.206925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.206925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.072059 (E_RNA) where: Base-Base interactions energy: -678.936 where: short stacking energy: -274.711 Base-Backbone interact. energy: -0.494 local terms energy: -295.641866 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -88.010 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -927.638789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.638789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.617917 (E_RNA) where: Base-Base interactions energy: -645.619 where: short stacking energy: -262.557 Base-Backbone interact. energy: -0.680 local terms energy: -282.319110 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -80.001 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -891.901732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.901732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.099737 (E_RNA) where: Base-Base interactions energy: -610.676 where: short stacking energy: -272.334 Base-Backbone interact. energy: 0.079 local terms energy: -282.503216 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -84.082 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -825.278572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.278572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.431479 (E_RNA) where: Base-Base interactions energy: -566.321 where: short stacking energy: -245.738 Base-Backbone interact. energy: -1.654 local terms energy: -258.456008 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -71.744 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -807.247354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.247354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.342227 (E_RNA) where: Base-Base interactions energy: -569.654 where: short stacking energy: -223.669 Base-Backbone interact. energy: 4.821 local terms energy: -248.509618 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -795.693882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.693882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.521240 (E_RNA) where: Base-Base interactions energy: -564.498 where: short stacking energy: -212.372 Base-Backbone interact. energy: -0.753 local terms energy: -231.270940 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -62.950 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1091.290386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.290386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.986015 (E_RNA) where: Base-Base interactions energy: -745.855 where: short stacking energy: -322.213 Base-Backbone interact. energy: -0.872 local terms energy: -345.259286 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -98.458 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1084.996609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.996609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.232004 (E_RNA) where: Base-Base interactions energy: -737.301 where: short stacking energy: -318.775 Base-Backbone interact. energy: -0.148 local terms energy: -347.783334 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -74.704 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -104.423 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1038.103482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.103482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.062881 (E_RNA) where: Base-Base interactions energy: -719.078 where: short stacking energy: -321.442 Base-Backbone interact. energy: -0.484 local terms energy: -319.501594 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -104.258 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -987.369095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.369095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.571489 (E_RNA) where: Base-Base interactions energy: -687.607 where: short stacking energy: -287.687 Base-Backbone interact. energy: -0.763 local terms energy: -300.201420 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -82.652 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: 93 Temperature: 1.100000 Total energy: -976.935701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.935701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.621055 (E_RNA) where: Base-Base interactions energy: -683.930 where: short stacking energy: -283.328 Base-Backbone interact. energy: -0.249 local terms energy: -293.442716 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -86.137 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -923.024850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.024850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.609297 (E_RNA) where: Base-Base interactions energy: -636.256 where: short stacking energy: -266.548 Base-Backbone interact. energy: -0.757 local terms energy: -287.595515 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -86.496 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -925.846263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.968404 (E_RNA) where: Base-Base interactions energy: -637.052 where: short stacking energy: -268.468 Base-Backbone interact. energy: -0.739 local terms energy: -289.177533 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -82.706 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -843.092222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.092222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.675485 (E_RNA) where: Base-Base interactions energy: -586.810 where: short stacking energy: -252.298 Base-Backbone interact. energy: 1.747 local terms energy: -258.613118 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -79.334 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -866.434543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.434543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.970785 (E_RNA) where: Base-Base interactions energy: -605.839 where: short stacking energy: -259.129 Base-Backbone interact. energy: 1.330 local terms energy: -262.461747 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -800.012998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.012998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.326738 (E_RNA) where: Base-Base interactions energy: -547.673 where: short stacking energy: -226.004 Base-Backbone interact. energy: -0.524 local terms energy: -254.130192 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -68.635 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1118.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.683874 (E_RNA) where: Base-Base interactions energy: -774.110 where: short stacking energy: -330.862 Base-Backbone interact. energy: -2.043 local terms energy: -343.530564 where: bonds (distance) C4'-P energy: -61.495 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -47.501 tors. eta vs tors. theta energy: -101.602 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1092.831186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.831186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.481209 (E_RNA) where: Base-Base interactions energy: -749.319 where: short stacking energy: -321.282 Base-Backbone interact. energy: -1.212 local terms energy: -342.950686 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -101.235 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1047.825873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.825873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.394294 (E_RNA) where: Base-Base interactions energy: -727.819 where: short stacking energy: -311.819 Base-Backbone interact. energy: -0.729 local terms energy: -319.845367 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -100.024 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1024.435746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.435746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.771106 (E_RNA) where: Base-Base interactions energy: -714.586 where: short stacking energy: -297.328 Base-Backbone interact. energy: -0.497 local terms energy: -309.688327 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -87.291 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -970.026577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.026577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.749482 (E_RNA) where: Base-Base interactions energy: -681.680 where: short stacking energy: -279.888 Base-Backbone interact. energy: -1.113 local terms energy: -287.957208 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -45.610 tors. eta vs tors. theta energy: -91.178 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -900.342289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.342289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.933187 (E_RNA) where: Base-Base interactions energy: -615.088 where: short stacking energy: -264.922 Base-Backbone interact. energy: 0.095 local terms energy: -285.940354 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -892.295038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.295038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.986196 (E_RNA) where: Base-Base interactions energy: -615.918 where: short stacking energy: -263.585 Base-Backbone interact. energy: -0.109 local terms energy: -276.959042 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -81.016 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -844.793906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.793906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.682830 (E_RNA) where: Base-Base interactions energy: -592.646 where: short stacking energy: -244.533 Base-Backbone interact. energy: 4.664 local terms energy: -257.700478 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -72.297 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -823.978759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.978759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.619350 (E_RNA) where: Base-Base interactions energy: -578.436 where: short stacking energy: -246.656 Base-Backbone interact. energy: -0.210 local terms energy: -245.973489 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -804.991268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.991268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.398238 (E_RNA) where: Base-Base interactions energy: -559.915 where: short stacking energy: -247.252 Base-Backbone interact. energy: -0.618 local terms energy: -246.865193 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1100.396109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.396109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.221726 (E_RNA) where: Base-Base interactions energy: -765.903 where: short stacking energy: -320.210 Base-Backbone interact. energy: -0.516 local terms energy: -334.802364 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -102.722 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1100.354646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.354646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.214326 (E_RNA) where: Base-Base interactions energy: -769.771 where: short stacking energy: -329.730 Base-Backbone interact. energy: -1.126 local terms energy: -331.317962 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -96.716 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1039.053526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.053526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.695404 (E_RNA) where: Base-Base interactions energy: -724.016 where: short stacking energy: -304.646 Base-Backbone interact. energy: -0.389 local terms energy: -315.291151 where: bonds (distance) C4'-P energy: -64.508 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -89.885 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -977.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.936536 (E_RNA) where: Base-Base interactions energy: -683.818 where: short stacking energy: -298.794 Base-Backbone interact. energy: 3.688 local terms energy: -297.806419 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -86.588 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -974.613543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.613543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.295867 (E_RNA) where: Base-Base interactions energy: -655.438 where: short stacking energy: -283.265 Base-Backbone interact. energy: -0.716 local terms energy: -319.141591 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -92.584 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -916.726879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.726879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.926229 (E_RNA) where: Base-Base interactions energy: -643.147 where: short stacking energy: -270.530 Base-Backbone interact. energy: -0.742 local terms energy: -274.037667 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -78.368 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -879.593035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.593035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.432168 (E_RNA) where: Base-Base interactions energy: -619.487 where: short stacking energy: -257.974 Base-Backbone interact. energy: 0.475 local terms energy: -261.420183 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -73.863 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -856.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.604447 (E_RNA) where: Base-Base interactions energy: -594.108 where: short stacking energy: -247.183 Base-Backbone interact. energy: -1.618 local terms energy: -261.878202 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -71.637 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -809.117061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.117061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.319962 (E_RNA) where: Base-Base interactions energy: -550.411 where: short stacking energy: -225.579 Base-Backbone interact. energy: -0.497 local terms energy: -259.411719 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -69.231 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -792.593804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.593804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.911258 (E_RNA) where: Base-Base interactions energy: -565.993 where: short stacking energy: -240.621 Base-Backbone interact. energy: 3.308 local terms energy: -231.226051 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -68.126 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1105.329395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.329395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.759230 (E_RNA) where: Base-Base interactions energy: -770.404 where: short stacking energy: -338.213 Base-Backbone interact. energy: -0.877 local terms energy: -334.478616 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -100.506 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1083.525091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.525091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.746665 (E_RNA) where: Base-Base interactions energy: -750.812 where: short stacking energy: -330.267 Base-Backbone interact. energy: 3.362 local terms energy: -336.297308 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -63.568 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -102.235 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -990.507870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.507870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.378939 (E_RNA) where: Base-Base interactions energy: -694.535 where: short stacking energy: -283.306 Base-Backbone interact. energy: -2.062 local terms energy: -294.782095 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -82.028 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1027.827212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.827212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.193944 (E_RNA) where: Base-Base interactions energy: -711.326 where: short stacking energy: -307.748 Base-Backbone interact. energy: -2.902 local terms energy: -313.966703 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -86.647 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -988.695660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.695660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.258337 (E_RNA) where: Base-Base interactions energy: -685.998 where: short stacking energy: -282.711 Base-Backbone interact. energy: 0.977 local terms energy: -304.237201 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -91.935 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -896.575286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.575286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.649910 (E_RNA) where: Base-Base interactions energy: -621.279 where: short stacking energy: -264.629 Base-Backbone interact. energy: -1.055 local terms energy: -275.315667 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -81.046 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -866.721672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.721672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.112754 (E_RNA) where: Base-Base interactions energy: -597.420 where: short stacking energy: -268.774 Base-Backbone interact. energy: -0.896 local terms energy: -269.797323 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -854.889642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.889642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.236552 (E_RNA) where: Base-Base interactions energy: -584.560 where: short stacking energy: -240.210 Base-Backbone interact. energy: 0.214 local terms energy: -271.890161 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -70.060 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -816.305960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.305960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.343473 (E_RNA) where: Base-Base interactions energy: -552.757 where: short stacking energy: -239.578 Base-Backbone interact. energy: -0.617 local terms energy: -264.969672 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -810.173229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.173229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.044366 (E_RNA) where: Base-Base interactions energy: -552.700 where: short stacking energy: -239.807 Base-Backbone interact. energy: 4.966 local terms energy: -263.310081 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -71.097 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1114.558905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.558905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.117064 (E_RNA) where: Base-Base interactions energy: -781.497 where: short stacking energy: -336.274 Base-Backbone interact. energy: -1.308 local terms energy: -332.312319 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -98.536 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1101.037802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.037802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.704451 (E_RNA) where: Base-Base interactions energy: -745.873 where: short stacking energy: -325.248 Base-Backbone interact. energy: -1.009 local terms energy: -354.822234 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -104.404 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1027.421412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.421412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.095482 (E_RNA) where: Base-Base interactions energy: -724.343 where: short stacking energy: -297.241 Base-Backbone interact. energy: 1.399 local terms energy: -305.151736 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1002.251032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.251032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.562831 (E_RNA) where: Base-Base interactions energy: -673.664 where: short stacking energy: -304.718 Base-Backbone interact. energy: -0.677 local terms energy: -329.221136 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -94.075 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -991.410330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.410330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.449062 (E_RNA) where: Base-Base interactions energy: -688.643 where: short stacking energy: -301.049 Base-Backbone interact. energy: -0.352 local terms energy: -303.454426 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -95.707 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -890.211946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.211946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.145753 (E_RNA) where: Base-Base interactions energy: -619.114 where: short stacking energy: -280.443 Base-Backbone interact. energy: -1.545 local terms energy: -270.487444 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -81.530 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -897.263889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.263889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.763754 (E_RNA) where: Base-Base interactions energy: -622.223 where: short stacking energy: -261.589 Base-Backbone interact. energy: -0.694 local terms energy: -274.846860 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -873.440009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.440009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.630789 (E_RNA) where: Base-Base interactions energy: -600.096 where: short stacking energy: -256.273 Base-Backbone interact. energy: -1.273 local terms energy: -273.262010 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -88.051 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -812.406960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.406960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.174628 (E_RNA) where: Base-Base interactions energy: -562.626 where: short stacking energy: -243.191 Base-Backbone interact. energy: -0.939 local terms energy: -250.609176 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -810.476616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.476616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.869070 (E_RNA) where: Base-Base interactions energy: -553.671 where: short stacking energy: -232.915 Base-Backbone interact. energy: 2.110 local terms energy: -260.308572 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -64.972 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1102.402554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.402554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.438032 (E_RNA) where: Base-Base interactions energy: -756.907 where: short stacking energy: -328.664 Base-Backbone interact. energy: -0.174 local terms energy: -346.356634 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -103.066 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1058.209228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.209228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.835897 (E_RNA) where: Base-Base interactions energy: -739.336 where: short stacking energy: -318.913 Base-Backbone interact. energy: 1.017 local terms energy: -320.516582 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -98.343 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1057.413330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.413330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.185846 (E_RNA) where: Base-Base interactions energy: -725.566 where: short stacking energy: -295.405 Base-Backbone interact. energy: -0.335 local terms energy: -332.284592 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1006.423339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.423339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.497546 (E_RNA) where: Base-Base interactions energy: -692.255 where: short stacking energy: -305.882 Base-Backbone interact. energy: -2.953 local terms energy: -312.289422 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -90.506 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -965.457385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.457385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.258475 (E_RNA) where: Base-Base interactions energy: -673.382 where: short stacking energy: -272.567 Base-Backbone interact. energy: 2.648 local terms energy: -295.523843 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -898.552574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.425788 (E_RNA) where: Base-Base interactions energy: -630.695 where: short stacking energy: -276.860 Base-Backbone interact. energy: -0.456 local terms energy: -268.275142 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -79.348 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -917.260949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.260949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.632488 (E_RNA) where: Base-Base interactions energy: -635.711 where: short stacking energy: -275.900 Base-Backbone interact. energy: -0.851 local terms energy: -281.070228 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -89.182 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -836.198263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.198263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.345948 (E_RNA) where: Base-Base interactions energy: -577.108 where: short stacking energy: -249.223 Base-Backbone interact. energy: -0.593 local terms energy: -260.644700 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -837.592975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.592975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.474051 (E_RNA) where: Base-Base interactions energy: -584.126 where: short stacking energy: -251.025 Base-Backbone interact. energy: -2.262 local terms energy: -252.085851 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -776.848134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.515892 (E_RNA) where: Base-Base interactions energy: -534.821 where: short stacking energy: -207.236 Base-Backbone interact. energy: -0.820 local terms energy: -242.874464 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -58.210 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: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1112.389278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.389278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.471949 (E_RNA) where: Base-Base interactions energy: -770.984 where: short stacking energy: -331.424 Base-Backbone interact. energy: -1.516 local terms energy: -340.971763 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -105.330 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1063.410835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.410835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.484808 (E_RNA) where: Base-Base interactions energy: -736.233 where: short stacking energy: -321.203 Base-Backbone interact. energy: -1.469 local terms energy: -325.783082 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -95.033 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1067.940964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.940964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.625033 (E_RNA) where: Base-Base interactions energy: -728.745 where: short stacking energy: -308.923 Base-Backbone interact. energy: -1.652 local terms energy: -338.228113 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -99.244 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1029.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.725336 (E_RNA) where: Base-Base interactions energy: -717.608 where: short stacking energy: -312.254 Base-Backbone interact. energy: -0.671 local terms energy: -311.446985 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -92.917 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1015.322596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.322596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.957449 (E_RNA) where: Base-Base interactions energy: -703.540 where: short stacking energy: -292.619 Base-Backbone interact. energy: -0.846 local terms energy: -311.570720 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -87.911 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -911.087921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.087921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.689260 (E_RNA) where: Base-Base interactions energy: -632.872 where: short stacking energy: -265.137 Base-Backbone interact. energy: -1.153 local terms energy: -278.663480 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -82.078 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -855.011751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.011751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.180758 (E_RNA) where: Base-Base interactions energy: -590.530 where: short stacking energy: -254.958 Base-Backbone interact. energy: -1.090 local terms energy: -266.560924 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -884.075220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.075220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.281395 (E_RNA) where: Base-Base interactions energy: -607.473 where: short stacking energy: -258.042 Base-Backbone interact. energy: -1.637 local terms energy: -276.171338 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -850.140695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.140695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.724230 (E_RNA) where: Base-Base interactions energy: -578.487 where: short stacking energy: -260.175 Base-Backbone interact. energy: 2.844 local terms energy: -277.081256 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -753.994235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.994235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.941726 (E_RNA) where: Base-Base interactions energy: -532.504 where: short stacking energy: -223.074 Base-Backbone interact. energy: 0.101 local terms energy: -225.538254 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1097.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.256530 (E_RNA) where: Base-Base interactions energy: -746.359 where: short stacking energy: -328.635 Base-Backbone interact. energy: -0.129 local terms energy: -351.768573 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -71.916 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -98.421 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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1072.984915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.984915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.378523 (E_RNA) where: Base-Base interactions energy: -764.549 where: short stacking energy: -312.738 Base-Backbone interact. energy: -0.740 local terms energy: -308.089371 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1051.298724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.298724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.324894 (E_RNA) where: Base-Base interactions energy: -723.698 where: short stacking energy: -315.596 Base-Backbone interact. energy: -0.226 local terms energy: -328.401334 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -100.563 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1023.992103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.992103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.684649 (E_RNA) where: Base-Base interactions energy: -709.321 where: short stacking energy: -318.574 Base-Backbone interact. energy: -0.124 local terms energy: -315.239270 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -101.656 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -947.146440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.146440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.726382 (E_RNA) where: Base-Base interactions energy: -652.555 where: short stacking energy: -291.325 Base-Backbone interact. energy: 0.401 local terms energy: -295.571707 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -85.703 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -959.033012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.033012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.539929 (E_RNA) where: Base-Base interactions energy: -657.522 where: short stacking energy: -286.511 Base-Backbone interact. energy: -0.717 local terms energy: -302.301442 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -84.915 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -917.762544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.762544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.727319 (E_RNA) where: Base-Base interactions energy: -629.178 where: short stacking energy: -268.403 Base-Backbone interact. energy: -0.768 local terms energy: -288.782173 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -78.088 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -848.434435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.434435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.209873 (E_RNA) where: Base-Base interactions energy: -581.217 where: short stacking energy: -240.004 Base-Backbone interact. energy: 1.856 local terms energy: -270.848832 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -72.338 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: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -826.934337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.934337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.398270 (E_RNA) where: Base-Base interactions energy: -582.434 where: short stacking energy: -253.300 Base-Backbone interact. energy: -1.063 local terms energy: -244.900734 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -73.107 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -781.382538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.382538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.379466 (E_RNA) where: Base-Base interactions energy: -558.175 where: short stacking energy: -234.369 Base-Backbone interact. energy: -1.040 local terms energy: -224.165132 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1124.332067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.332067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.325188 (E_RNA) where: Base-Base interactions energy: -771.884 where: short stacking energy: -322.531 Base-Backbone interact. energy: 0.078 local terms energy: -353.519020 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -103.044 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1083.215284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.215284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.249641 (E_RNA) where: Base-Base interactions energy: -764.286 where: short stacking energy: -307.501 Base-Backbone interact. energy: -0.092 local terms energy: -319.871256 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -96.873 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1014.746196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.746196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.745308 (E_RNA) where: Base-Base interactions energy: -714.559 where: short stacking energy: -301.748 Base-Backbone interact. energy: -0.711 local terms energy: -300.474553 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -97.976 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1058.135048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.135048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.086873 (E_RNA) where: Base-Base interactions energy: -722.308 where: short stacking energy: -319.799 Base-Backbone interact. energy: -0.926 local terms energy: -335.852868 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -104.360 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -947.000522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.000522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.028904 (E_RNA) where: Base-Base interactions energy: -651.459 where: short stacking energy: -267.350 Base-Backbone interact. energy: -2.061 local terms energy: -294.508703 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -970.514825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.514825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.976827 (E_RNA) where: Base-Base interactions energy: -684.466 where: short stacking energy: -297.542 Base-Backbone interact. energy: 0.444 local terms energy: -287.954520 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -97.604 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -875.162902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.162902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.861096 (E_RNA) where: Base-Base interactions energy: -604.229 where: short stacking energy: -257.937 Base-Backbone interact. energy: -0.383 local terms energy: -271.249433 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -880.455426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.455426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.946798 (E_RNA) where: Base-Base interactions energy: -611.549 where: short stacking energy: -269.120 Base-Backbone interact. energy: 1.884 local terms energy: -272.281778 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -803.233209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.233209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.349526 (E_RNA) where: Base-Base interactions energy: -561.388 where: short stacking energy: -248.690 Base-Backbone interact. energy: -2.241 local terms energy: -240.720542 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -805.688290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.688290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.130573 (E_RNA) where: Base-Base interactions energy: -560.446 where: short stacking energy: -223.374 Base-Backbone interact. energy: -0.800 local terms energy: -245.884710 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1110.049900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.049900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.585181 (E_RNA) where: Base-Base interactions energy: -773.238 where: short stacking energy: -335.104 Base-Backbone interact. energy: -1.015 local terms energy: -336.332236 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -106.604 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1064.640548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.640548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.067978 (E_RNA) where: Base-Base interactions energy: -741.076 where: short stacking energy: -301.654 Base-Backbone interact. energy: -0.433 local terms energy: -324.559064 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -95.770 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1070.089012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.089012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.723956 (E_RNA) where: Base-Base interactions energy: -734.597 where: short stacking energy: -313.596 Base-Backbone interact. energy: -0.501 local terms energy: -335.626172 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -97.784 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -991.488098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.488098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.401353 (E_RNA) where: Base-Base interactions energy: -675.354 where: short stacking energy: -290.134 Base-Backbone interact. energy: -0.136 local terms energy: -316.911165 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -93.388 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -965.484334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.484334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.034306 (E_RNA) where: Base-Base interactions energy: -681.004 where: short stacking energy: -298.094 Base-Backbone interact. energy: 2.231 local terms energy: -287.262217 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -93.336 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -936.416759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.416759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.877669 (E_RNA) where: Base-Base interactions energy: -647.657 where: short stacking energy: -263.515 Base-Backbone interact. energy: -0.902 local terms energy: -288.318829 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -887.435893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.435893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.343728 (E_RNA) where: Base-Base interactions energy: -600.872 where: short stacking energy: -245.386 Base-Backbone interact. energy: -1.339 local terms energy: -286.133027 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -67.687 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -858.397142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.397142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.722647 (E_RNA) where: Base-Base interactions energy: -589.433 where: short stacking energy: -250.954 Base-Backbone interact. energy: -1.576 local terms energy: -268.713969 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -74.456 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -831.892864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.892864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.440938 (E_RNA) where: Base-Base interactions energy: -565.220 where: short stacking energy: -251.708 Base-Backbone interact. energy: -0.566 local terms energy: -269.655104 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -831.890291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.890291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.838009 (E_RNA) where: Base-Base interactions energy: -583.856 where: short stacking energy: -243.917 Base-Backbone interact. energy: -1.964 local terms energy: -247.018184 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -70.964 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1101.085298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.085298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.240584 (E_RNA) where: Base-Base interactions energy: -749.610 where: short stacking energy: -332.304 Base-Backbone interact. energy: -0.096 local terms energy: -351.535189 where: bonds (distance) C4'-P energy: -71.390 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -104.950 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1089.036105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.036105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.616972 (E_RNA) where: Base-Base interactions energy: -753.419 where: short stacking energy: -326.241 Base-Backbone interact. energy: -1.845 local terms energy: -334.352725 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -71.554 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -103.990 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1033.338406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.338406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.694217 (E_RNA) where: Base-Base interactions energy: -720.715 where: short stacking energy: -302.007 Base-Backbone interact. energy: -1.134 local terms energy: -312.845505 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -92.059 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1000.100895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.100895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.190584 (E_RNA) where: Base-Base interactions energy: -684.351 where: short stacking energy: -289.557 Base-Backbone interact. energy: 0.829 local terms energy: -317.668626 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -88.720 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -938.849820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.849820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.624688 (E_RNA) where: Base-Base interactions energy: -637.949 where: short stacking energy: -278.048 Base-Backbone interact. energy: -1.457 local terms energy: -300.218934 where: bonds (distance) C4'-P energy: -64.704 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -923.431994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.431994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.350343 (E_RNA) where: Base-Base interactions energy: -630.771 where: short stacking energy: -275.416 Base-Backbone interact. energy: 0.391 local terms energy: -294.970318 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -878.194250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.194250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.723431 (E_RNA) where: Base-Base interactions energy: -607.077 where: short stacking energy: -258.335 Base-Backbone interact. energy: -0.985 local terms energy: -270.661654 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -75.778 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -842.250045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.250045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.794139 (E_RNA) where: Base-Base interactions energy: -557.696 where: short stacking energy: -238.979 Base-Backbone interact. energy: -0.389 local terms energy: -285.709174 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -75.335 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: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -833.288166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.288166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.544764 (E_RNA) where: Base-Base interactions energy: -587.865 where: short stacking energy: -246.666 Base-Backbone interact. energy: -1.052 local terms energy: -245.627144 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -798.366675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.366675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.552067 (E_RNA) where: Base-Base interactions energy: -558.626 where: short stacking energy: -234.112 Base-Backbone interact. energy: -0.338 local terms energy: -240.588426 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1116.467352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.467352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.391998 (E_RNA) where: Base-Base interactions energy: -769.612 where: short stacking energy: -327.297 Base-Backbone interact. energy: -0.841 local terms energy: -346.938297 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -64.488 flat angles C4'-P-C4' energy: -72.041 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -106.380 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1070.789791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.789791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.119743 (E_RNA) where: Base-Base interactions energy: -739.018 where: short stacking energy: -310.574 Base-Backbone interact. energy: -0.873 local terms energy: -331.229316 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -96.282 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1048.727781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.727781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.652396 (E_RNA) where: Base-Base interactions energy: -727.600 where: short stacking energy: -310.758 Base-Backbone interact. energy: -1.086 local terms energy: -320.966396 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -94.324 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1026.245979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.245979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.716737 (E_RNA) where: Base-Base interactions energy: -706.661 where: short stacking energy: -304.946 Base-Backbone interact. energy: 0.367 local terms energy: -320.422911 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -96.592 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -952.761009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.761009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.014030 (E_RNA) where: Base-Base interactions energy: -647.560 where: short stacking energy: -293.115 Base-Backbone interact. energy: -0.172 local terms energy: -306.282368 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -92.031 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -926.437470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.437470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.301061 (E_RNA) where: Base-Base interactions energy: -630.560 where: short stacking energy: -272.496 Base-Backbone interact. energy: -0.617 local terms energy: -298.123518 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -85.288 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -870.986064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.986064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.202580 (E_RNA) where: Base-Base interactions energy: -593.944 where: short stacking energy: -263.930 Base-Backbone interact. energy: -1.032 local terms energy: -277.226322 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -74.676 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -848.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.651158 (E_RNA) where: Base-Base interactions energy: -589.360 where: short stacking energy: -266.169 Base-Backbone interact. energy: -0.994 local terms energy: -260.296842 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -76.065 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -815.175251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.175251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.862566 (E_RNA) where: Base-Base interactions energy: -562.830 where: short stacking energy: -250.121 Base-Backbone interact. energy: 1.196 local terms energy: -257.228397 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -79.288 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -787.025153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.025153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.818161 (E_RNA) where: Base-Base interactions energy: -536.368 where: short stacking energy: -230.375 Base-Backbone interact. energy: -0.551 local terms energy: -251.899613 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -67.588 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1094.122887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.122887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.089147 (E_RNA) where: Base-Base interactions energy: -737.909 where: short stacking energy: -325.357 Base-Backbone interact. energy: -1.585 local terms energy: -355.595144 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -100.907 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1082.267634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.267634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.612695 (E_RNA) where: Base-Base interactions energy: -752.515 where: short stacking energy: -332.340 Base-Backbone interact. energy: -0.501 local terms energy: -329.596758 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -106.101 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1051.305899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.305899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.095707 (E_RNA) where: Base-Base interactions energy: -740.169 where: short stacking energy: -303.239 Base-Backbone interact. energy: -1.006 local terms energy: -310.920832 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -98.572 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -992.407124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.407124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.375031 (E_RNA) where: Base-Base interactions energy: -679.093 where: short stacking energy: -289.068 Base-Backbone interact. energy: -1.143 local terms energy: -313.138345 where: bonds (distance) C4'-P energy: -59.586 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -90.358 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -958.486453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.486453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.799582 (E_RNA) where: Base-Base interactions energy: -661.127 where: short stacking energy: -282.855 Base-Backbone interact. energy: 0.472 local terms energy: -298.145006 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -92.042 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -927.085672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.085672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.634632 (E_RNA) where: Base-Base interactions energy: -633.694 where: short stacking energy: -273.868 Base-Backbone interact. energy: -1.571 local terms energy: -295.369052 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -70.819 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -86.401 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -893.459907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.459907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.441779 (E_RNA) where: Base-Base interactions energy: -605.794 where: short stacking energy: -272.560 Base-Backbone interact. energy: -0.713 local terms energy: -287.935237 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -67.499 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -846.958587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.958587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.816875 (E_RNA) where: Base-Base interactions energy: -582.450 where: short stacking energy: -248.044 Base-Backbone interact. energy: -1.663 local terms energy: -263.703440 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -67.787 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -800.646859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.646859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.876074 (E_RNA) where: Base-Base interactions energy: -550.429 where: short stacking energy: -221.684 Base-Backbone interact. energy: 1.504 local terms energy: -252.951810 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -58.143 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -795.703975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.703975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.486877 (E_RNA) where: Base-Base interactions energy: -542.112 where: short stacking energy: -229.361 Base-Backbone interact. energy: 0.991 local terms energy: -256.365357 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -66.505 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: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1087.228435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.228435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.704594 (E_RNA) where: Base-Base interactions energy: -759.403 where: short stacking energy: -328.376 Base-Backbone interact. energy: -0.937 local terms energy: -327.365413 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -101.625 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1091.449383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.782969 (E_RNA) where: Base-Base interactions energy: -769.833 where: short stacking energy: -340.018 Base-Backbone interact. energy: -2.112 local terms energy: -319.837918 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -96.755 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1038.091899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.091899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.572712 (E_RNA) where: Base-Base interactions energy: -720.220 where: short stacking energy: -301.735 Base-Backbone interact. energy: -1.036 local terms energy: -317.316509 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -91.871 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -994.652851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.652851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.797009 (E_RNA) where: Base-Base interactions energy: -682.021 where: short stacking energy: -304.531 Base-Backbone interact. energy: -1.902 local terms energy: -311.874837 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -95.192 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -943.662328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.662328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.473404 (E_RNA) where: Base-Base interactions energy: -638.479 where: short stacking energy: -280.143 Base-Backbone interact. energy: -0.722 local terms energy: -305.271605 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -83.211 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -919.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.569091 (E_RNA) where: Base-Base interactions energy: -627.716 where: short stacking energy: -268.761 Base-Backbone interact. energy: -1.501 local terms energy: -291.351405 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -79.525 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -877.251504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.338635 (E_RNA) where: Base-Base interactions energy: -599.773 where: short stacking energy: -261.761 Base-Backbone interact. energy: 0.694 local terms energy: -279.258991 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -838.659456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.659456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.519253 (E_RNA) where: Base-Base interactions energy: -578.299 where: short stacking energy: -237.273 Base-Backbone interact. energy: -0.422 local terms energy: -260.798153 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -68.027 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -822.486648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.486648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.338028 (E_RNA) where: Base-Base interactions energy: -565.990 where: short stacking energy: -246.229 Base-Backbone interact. energy: -1.501 local terms energy: -255.847332 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -81.211 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -771.477650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.477650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.352904 (E_RNA) where: Base-Base interactions energy: -527.551 where: short stacking energy: -216.150 Base-Backbone interact. energy: -2.217 local terms energy: -244.585763 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1097.646767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.646767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.604630 (E_RNA) where: Base-Base interactions energy: -752.897 where: short stacking energy: -321.141 Base-Backbone interact. energy: -0.586 local terms energy: -345.121558 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -97.992 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1077.193360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.193360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.105079 (E_RNA) where: Base-Base interactions energy: -743.391 where: short stacking energy: -322.626 Base-Backbone interact. energy: -1.713 local terms energy: -333.000674 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -100.019 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: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1050.293778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.293778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.252939 (E_RNA) where: Base-Base interactions energy: -724.358 where: short stacking energy: -309.066 Base-Backbone interact. energy: -1.108 local terms energy: -325.787653 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -87.946 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -987.530078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.530078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.036945 (E_RNA) where: Base-Base interactions energy: -675.044 where: short stacking energy: -290.409 Base-Backbone interact. energy: 0.789 local terms energy: -314.782396 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -86.881 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -994.590153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.590153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.694419 (E_RNA) where: Base-Base interactions energy: -678.392 where: short stacking energy: -295.990 Base-Backbone interact. energy: -1.507 local terms energy: -315.795694 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -97.302 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -926.894342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.894342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.521557 (E_RNA) where: Base-Base interactions energy: -632.802 where: short stacking energy: -268.477 Base-Backbone interact. energy: 0.644 local terms energy: -295.363566 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -868.678863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.678863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.791429 (E_RNA) where: Base-Base interactions energy: -597.241 where: short stacking energy: -244.564 Base-Backbone interact. energy: -0.450 local terms energy: -272.100439 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -847.801335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.801335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.822450 (E_RNA) where: Base-Base interactions energy: -597.798 where: short stacking energy: -255.300 Base-Backbone interact. energy: -0.698 local terms energy: -250.326909 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -70.269 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -860.781484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.781484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.995620 (E_RNA) where: Base-Base interactions energy: -593.542 where: short stacking energy: -264.328 Base-Backbone interact. energy: -0.796 local terms energy: -267.657620 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -831.334840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.334840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.588344 (E_RNA) where: Base-Base interactions energy: -578.769 where: short stacking energy: -230.609 Base-Backbone interact. energy: 0.584 local terms energy: -255.402643 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 2.254 (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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1094.799479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.799479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.118488 (E_RNA) where: Base-Base interactions energy: -758.285 where: short stacking energy: -320.646 Base-Backbone interact. energy: -0.480 local terms energy: -336.353726 where: bonds (distance) C4'-P energy: -58.320 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -102.979 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1072.835858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.835858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.338402 (E_RNA) where: Base-Base interactions energy: -728.283 where: short stacking energy: -310.803 Base-Backbone interact. energy: -0.470 local terms energy: -345.584972 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1023.124349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.124349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.988943 (E_RNA) where: Base-Base interactions energy: -704.538 where: short stacking energy: -299.445 Base-Backbone interact. energy: -1.888 local terms energy: -317.562988 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -86.076 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1002.426722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.426722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.214968 (E_RNA) where: Base-Base interactions energy: -698.861 where: short stacking energy: -293.366 Base-Backbone interact. energy: -2.944 local terms energy: -301.409760 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -92.691 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -947.712996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.712996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.918093 (E_RNA) where: Base-Base interactions energy: -659.034 where: short stacking energy: -282.889 Base-Backbone interact. energy: -0.530 local terms energy: -289.354110 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -82.696 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -914.781513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.781513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.987603 (E_RNA) where: Base-Base interactions energy: -635.332 where: short stacking energy: -281.138 Base-Backbone interact. energy: -1.032 local terms energy: -279.623430 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -80.593 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -875.874566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.874566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.728623 (E_RNA) where: Base-Base interactions energy: -598.704 where: short stacking energy: -257.607 Base-Backbone interact. energy: 0.220 local terms energy: -278.244710 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -78.263 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -845.882500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.882500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.345846 (E_RNA) where: Base-Base interactions energy: -583.256 where: short stacking energy: -253.106 Base-Backbone interact. energy: 1.879 local terms energy: -265.969007 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -68.104 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -851.014099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.014099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.924964 (E_RNA) where: Base-Base interactions energy: -601.151 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.909 local terms energy: -249.865294 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -80.039 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -800.020804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.020804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.428982 (E_RNA) where: Base-Base interactions energy: -557.287 where: short stacking energy: -248.937 Base-Backbone interact. energy: -1.219 local terms energy: -242.923141 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1093.657346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.657346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.103247 (E_RNA) where: Base-Base interactions energy: -763.326 where: short stacking energy: -334.924 Base-Backbone interact. energy: -0.015 local terms energy: -330.762011 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -104.130 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1097.617352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.617352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.070402 (E_RNA) where: Base-Base interactions energy: -756.135 where: short stacking energy: -329.228 Base-Backbone interact. energy: -1.209 local terms energy: -340.726143 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -66.306 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -107.826 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1048.914659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.914659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.059688 (E_RNA) where: Base-Base interactions energy: -724.982 where: short stacking energy: -294.317 Base-Backbone interact. energy: -1.445 local terms energy: -323.633123 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -93.635 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -981.069039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.069039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.387711 (E_RNA) where: Base-Base interactions energy: -665.895 where: short stacking energy: -275.170 Base-Backbone interact. energy: -2.478 local terms energy: -314.015450 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -956.040631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.040631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.862643 (E_RNA) where: Base-Base interactions energy: -656.480 where: short stacking energy: -282.337 Base-Backbone interact. energy: 1.589 local terms energy: -302.972299 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -80.851 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -925.421721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.421721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.635240 (E_RNA) where: Base-Base interactions energy: -636.091 where: short stacking energy: -260.212 Base-Backbone interact. energy: 0.274 local terms energy: -290.817505 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -78.889 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -880.294120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.294120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.275660 (E_RNA) where: Base-Base interactions energy: -611.492 where: short stacking energy: -254.794 Base-Backbone interact. energy: -0.248 local terms energy: -270.534876 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -864.581224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.581224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.062928 (E_RNA) where: Base-Base interactions energy: -607.123 where: short stacking energy: -268.403 Base-Backbone interact. energy: 0.866 local terms energy: -259.805738 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -79.794 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -875.019965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.019965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.835496 (E_RNA) where: Base-Base interactions energy: -611.011 where: short stacking energy: -264.576 Base-Backbone interact. energy: 0.004 local terms energy: -264.828495 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -76.455 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -746.123638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.123638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.467644 (E_RNA) where: Base-Base interactions energy: -518.908 where: short stacking energy: -221.570 Base-Backbone interact. energy: 0.840 local terms energy: -234.399478 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1095.421348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.421348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.085492 (E_RNA) where: Base-Base interactions energy: -762.770 where: short stacking energy: -332.712 Base-Backbone interact. energy: -0.369 local terms energy: -332.947143 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -102.720 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1094.560211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.911475 (E_RNA) where: Base-Base interactions energy: -763.426 where: short stacking energy: -330.975 Base-Backbone interact. energy: -0.494 local terms energy: -330.991198 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -100.573 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1049.112381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.112381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.675715 (E_RNA) where: Base-Base interactions energy: -731.723 where: short stacking energy: -314.489 Base-Backbone interact. energy: -1.043 local terms energy: -316.909896 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -93.041 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1003.561300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.561300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.136851 (E_RNA) where: Base-Base interactions energy: -692.175 where: short stacking energy: -289.699 Base-Backbone interact. energy: -1.031 local terms energy: -310.930453 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -93.524 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -936.853919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.853919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.001534 (E_RNA) where: Base-Base interactions energy: -638.464 where: short stacking energy: -280.409 Base-Backbone interact. energy: 1.223 local terms energy: -300.760090 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -920.389524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.389524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.924744 (E_RNA) where: Base-Base interactions energy: -632.506 where: short stacking energy: -280.170 Base-Backbone interact. energy: 0.291 local terms energy: -288.709815 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -903.917047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.917047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.560473 (E_RNA) where: Base-Base interactions energy: -630.581 where: short stacking energy: -258.571 Base-Backbone interact. energy: 1.567 local terms energy: -275.545792 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -863.643795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.643795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.823312 (E_RNA) where: Base-Base interactions energy: -588.652 where: short stacking energy: -253.392 Base-Backbone interact. energy: -1.511 local terms energy: -275.660047 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -795.343370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.343370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.747942 (E_RNA) where: Base-Base interactions energy: -538.047 where: short stacking energy: -226.768 Base-Backbone interact. energy: -1.358 local terms energy: -257.342345 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -815.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.387485 (E_RNA) where: Base-Base interactions energy: -563.144 where: short stacking energy: -242.471 Base-Backbone interact. energy: -1.195 local terms energy: -252.049024 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -66.998 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1095.385598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.385598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.013707 (E_RNA) where: Base-Base interactions energy: -765.527 where: short stacking energy: -329.699 Base-Backbone interact. energy: -2.162 local terms energy: -328.324986 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -71.143 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -94.866 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1091.383102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.383102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.758330 (E_RNA) where: Base-Base interactions energy: -749.199 where: short stacking energy: -336.765 Base-Backbone interact. energy: -2.091 local terms energy: -340.467848 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -101.580 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1034.722837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.722837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.612323 (E_RNA) where: Base-Base interactions energy: -717.248 where: short stacking energy: -304.231 Base-Backbone interact. energy: -0.500 local terms energy: -317.863696 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -92.381 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1005.877270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.877270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.985840 (E_RNA) where: Base-Base interactions energy: -703.344 where: short stacking energy: -295.141 Base-Backbone interact. energy: -0.344 local terms energy: -303.298343 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -89.098 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -951.893177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.893177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.737845 (E_RNA) where: Base-Base interactions energy: -648.830 where: short stacking energy: -301.726 Base-Backbone interact. energy: -0.525 local terms energy: -303.382882 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -97.109 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: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -924.583042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.583042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.307481 (E_RNA) where: Base-Base interactions energy: -646.799 where: short stacking energy: -274.180 Base-Backbone interact. energy: -0.633 local terms energy: -277.875784 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -886.317466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.317466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.231121 (E_RNA) where: Base-Base interactions energy: -607.946 where: short stacking energy: -263.238 Base-Backbone interact. energy: -1.378 local terms energy: -278.907131 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -880.358361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.358361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.128762 (E_RNA) where: Base-Base interactions energy: -621.554 where: short stacking energy: -274.506 Base-Backbone interact. energy: 0.067 local terms energy: -259.641764 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -80.832 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -837.522694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.522694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.541123 (E_RNA) where: Base-Base interactions energy: -580.291 where: short stacking energy: -221.242 Base-Backbone interact. energy: 0.237 local terms energy: -258.486885 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -68.896 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -809.723432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.723432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.990983 (E_RNA) where: Base-Base interactions energy: -546.771 where: short stacking energy: -237.396 Base-Backbone interact. energy: 0.047 local terms energy: -264.267019 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1106.152543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.152543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.821697 (E_RNA) where: Base-Base interactions energy: -771.835 where: short stacking energy: -333.981 Base-Backbone interact. energy: -0.623 local terms energy: -334.364087 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -99.137 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: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1085.894286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.894286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.617842 (E_RNA) where: Base-Base interactions energy: -743.147 where: short stacking energy: -308.853 Base-Backbone interact. energy: -1.015 local terms energy: -342.456123 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -73.426 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -102.728 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1032.991243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.991243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.672195 (E_RNA) where: Base-Base interactions energy: -721.579 where: short stacking energy: -308.085 Base-Backbone interact. energy: 1.881 local terms energy: -313.973850 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -96.760 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1016.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.980765 (E_RNA) where: Base-Base interactions energy: -706.886 where: short stacking energy: -292.712 Base-Backbone interact. energy: -0.869 local terms energy: -309.225593 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -89.433 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -954.846861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.846861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.328298 (E_RNA) where: Base-Base interactions energy: -664.971 where: short stacking energy: -297.295 Base-Backbone interact. energy: -0.462 local terms energy: -289.894925 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -89.972 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -920.876120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.876120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.563657 (E_RNA) where: Base-Base interactions energy: -630.866 where: short stacking energy: -271.759 Base-Backbone interact. energy: -0.345 local terms energy: -290.351975 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -877.402165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.402165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.808089 (E_RNA) where: Base-Base interactions energy: -611.113 where: short stacking energy: -261.488 Base-Backbone interact. energy: -0.677 local terms energy: -267.018280 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -79.768 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: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -876.408225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.408225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.601955 (E_RNA) where: Base-Base interactions energy: -599.477 where: short stacking energy: -256.880 Base-Backbone interact. energy: -0.401 local terms energy: -277.724600 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -77.090 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -825.928620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.928620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.987520 (E_RNA) where: Base-Base interactions energy: -546.172 where: short stacking energy: -240.052 Base-Backbone interact. energy: -0.975 local terms energy: -279.840348 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -813.206364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.206364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.320885 (E_RNA) where: Base-Base interactions energy: -552.701 where: short stacking energy: -235.751 Base-Backbone interact. energy: -1.069 local terms energy: -260.550575 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -70.906 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1110.143006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.143006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.541043 (E_RNA) where: Base-Base interactions energy: -763.691 where: short stacking energy: -335.954 Base-Backbone interact. energy: 0.005 local terms energy: -346.854752 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -106.687 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1093.737067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.737067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.235387 (E_RNA) where: Base-Base interactions energy: -755.291 where: short stacking energy: -324.239 Base-Backbone interact. energy: -0.593 local terms energy: -338.351120 where: bonds (distance) C4'-P energy: -63.931 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -104.241 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1048.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.860408 (E_RNA) where: Base-Base interactions energy: -727.277 where: short stacking energy: -303.307 Base-Backbone interact. energy: -0.968 local terms energy: -320.616004 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -92.874 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1017.507864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.507864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.636935 (E_RNA) where: Base-Base interactions energy: -725.235 where: short stacking energy: -281.912 Base-Backbone interact. energy: -0.109 local terms energy: -293.293017 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -90.049 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -933.590477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.590477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.154824 (E_RNA) where: Base-Base interactions energy: -656.325 where: short stacking energy: -284.078 Base-Backbone interact. energy: -0.084 local terms energy: -277.745696 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -81.441 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -923.166851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.166851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.021843 (E_RNA) where: Base-Base interactions energy: -641.305 where: short stacking energy: -271.576 Base-Backbone interact. energy: -0.917 local terms energy: -281.799184 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -89.015 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -916.286698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.286698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.692186 (E_RNA) where: Base-Base interactions energy: -646.213 where: short stacking energy: -286.221 Base-Backbone interact. energy: -2.305 local terms energy: -268.173853 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -88.586 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -873.516080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.516080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.343811 (E_RNA) where: Base-Base interactions energy: -604.423 where: short stacking energy: -259.011 Base-Backbone interact. energy: -1.341 local terms energy: -268.580033 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -79.283 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: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -810.289570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.289570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.104342 (E_RNA) where: Base-Base interactions energy: -568.341 where: short stacking energy: -251.652 Base-Backbone interact. energy: 0.571 local terms energy: -250.334541 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -814.692203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.692203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.577636 (E_RNA) where: Base-Base interactions energy: -557.620 where: short stacking energy: -237.797 Base-Backbone interact. energy: -1.651 local terms energy: -256.306491 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -71.243 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1101.137957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.137957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.456578 (E_RNA) where: Base-Base interactions energy: -773.375 where: short stacking energy: -332.045 Base-Backbone interact. energy: -0.592 local terms energy: -327.489305 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -94.456 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1082.659788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.659788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.033697 (E_RNA) where: Base-Base interactions energy: -755.023 where: short stacking energy: -330.002 Base-Backbone interact. energy: -1.284 local terms energy: -326.726623 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -73.705 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -105.831 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1019.504814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.504814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.691268 (E_RNA) where: Base-Base interactions energy: -703.427 where: short stacking energy: -310.769 Base-Backbone interact. energy: -1.293 local terms energy: -315.971582 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -97.404 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1041.376062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.376062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.708081 (E_RNA) where: Base-Base interactions energy: -737.373 where: short stacking energy: -298.664 Base-Backbone interact. energy: -1.626 local terms energy: -303.709465 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -90.357 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -938.501074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.501074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.057458 (E_RNA) where: Base-Base interactions energy: -634.595 where: short stacking energy: -278.375 Base-Backbone interact. energy: -1.887 local terms energy: -302.575379 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -923.306498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.306498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.585722 (E_RNA) where: Base-Base interactions energy: -638.042 where: short stacking energy: -282.293 Base-Backbone interact. energy: -0.285 local terms energy: -285.258050 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -90.971 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -919.486448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.486448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.534078 (E_RNA) where: Base-Base interactions energy: -633.610 where: short stacking energy: -280.074 Base-Backbone interact. energy: -0.623 local terms energy: -286.300813 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -86.798 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -856.847207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.847207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.325779 (E_RNA) where: Base-Base interactions energy: -588.052 where: short stacking energy: -251.631 Base-Backbone interact. energy: -1.177 local terms energy: -269.097720 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -86.549 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -825.788754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.788754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.980216 (E_RNA) where: Base-Base interactions energy: -566.546 where: short stacking energy: -230.152 Base-Backbone interact. energy: 0.172 local terms energy: -261.606574 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -785.826194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.826194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.799240 (E_RNA) where: Base-Base interactions energy: -548.567 where: short stacking energy: -224.039 Base-Backbone interact. energy: -1.191 local terms energy: -237.041924 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -60.582 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1089.869699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.869699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.064399 (E_RNA) where: Base-Base interactions energy: -755.644 where: short stacking energy: -340.070 Base-Backbone interact. energy: -2.087 local terms energy: -333.332677 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -102.381 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1065.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.761312 (E_RNA) where: Base-Base interactions energy: -730.831 where: short stacking energy: -316.267 Base-Backbone interact. energy: -0.692 local terms energy: -334.238267 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -61.014 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -104.549 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1032.106244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.860469 (E_RNA) where: Base-Base interactions energy: -704.889 where: short stacking energy: -322.109 Base-Backbone interact. energy: -1.990 local terms energy: -325.982100 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -98.385 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: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1028.987151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.987151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.935779 (E_RNA) where: Base-Base interactions energy: -727.175 where: short stacking energy: -296.363 Base-Backbone interact. energy: -2.816 local terms energy: -299.944766 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -89.174 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -990.085217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.085217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.912147 (E_RNA) where: Base-Base interactions energy: -702.211 where: short stacking energy: -292.808 Base-Backbone interact. energy: -0.416 local terms energy: -288.284843 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -85.562 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -916.762883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.762883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.315209 (E_RNA) where: Base-Base interactions energy: -622.832 where: short stacking energy: -281.547 Base-Backbone interact. energy: -2.276 local terms energy: -293.207592 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -906.889330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.889330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.879318 (E_RNA) where: Base-Base interactions energy: -634.600 where: short stacking energy: -277.242 Base-Backbone interact. energy: -0.527 local terms energy: -272.752440 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -87.145 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: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -877.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.655800 (E_RNA) where: Base-Base interactions energy: -602.134 where: short stacking energy: -250.015 Base-Backbone interact. energy: -2.143 local terms energy: -274.378494 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -79.735 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -821.716737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.716737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.417370 (E_RNA) where: Base-Base interactions energy: -562.685 where: short stacking energy: -241.369 Base-Backbone interact. energy: -0.590 local terms energy: -260.142380 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -769.838978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.838978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.762595 (E_RNA) where: Base-Base interactions energy: -558.727 where: short stacking energy: -216.652 Base-Backbone interact. energy: -1.079 local terms energy: -214.956577 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1094.152285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.152285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.467930 (E_RNA) where: Base-Base interactions energy: -755.967 where: short stacking energy: -329.598 Base-Backbone interact. energy: -0.369 local terms energy: -338.131283 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -101.957 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1078.903041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.903041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.560069 (E_RNA) where: Base-Base interactions energy: -757.284 where: short stacking energy: -321.355 Base-Backbone interact. energy: -0.057 local terms energy: -322.219206 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -99.630 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1048.361584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.361584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.352641 (E_RNA) where: Base-Base interactions energy: -727.828 where: short stacking energy: -311.279 Base-Backbone interact. energy: -0.485 local terms energy: -321.040021 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -69.963 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -92.480 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1029.277216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.277216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.806293 (E_RNA) where: Base-Base interactions energy: -720.045 where: short stacking energy: -291.391 Base-Backbone interact. energy: -0.509 local terms energy: -310.252524 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -88.251 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -956.761330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.761330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.513841 (E_RNA) where: Base-Base interactions energy: -667.071 where: short stacking energy: -286.204 Base-Backbone interact. energy: -0.524 local terms energy: -289.918916 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -90.089 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -900.984575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.984575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.012710 (E_RNA) where: Base-Base interactions energy: -616.710 where: short stacking energy: -269.432 Base-Backbone interact. energy: -1.577 local terms energy: -283.726082 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -85.392 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -922.267964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.267964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.696244 (E_RNA) where: Base-Base interactions energy: -652.232 where: short stacking energy: -281.976 Base-Backbone interact. energy: -1.221 local terms energy: -271.243186 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -89.169 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -857.422272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.422272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.597035 (E_RNA) where: Base-Base interactions energy: -582.747 where: short stacking energy: -245.208 Base-Backbone interact. energy: -0.888 local terms energy: -274.961118 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -77.189 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -824.439818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.439818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.093728 (E_RNA) where: Base-Base interactions energy: -569.007 where: short stacking energy: -225.366 Base-Backbone interact. energy: -1.279 local terms energy: -254.807110 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -821.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.604469 (E_RNA) where: Base-Base interactions energy: -560.019 where: short stacking energy: -246.018 Base-Backbone interact. energy: -1.309 local terms energy: -262.275873 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1095.733787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.733787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.580506 (E_RNA) where: Base-Base interactions energy: -743.344 where: short stacking energy: -331.951 Base-Backbone interact. energy: -0.342 local terms energy: -352.895129 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -107.471 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1073.470585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.470585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.746642 (E_RNA) where: Base-Base interactions energy: -746.694 where: short stacking energy: -325.628 Base-Backbone interact. energy: -0.912 local terms energy: -327.141021 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -98.125 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1046.646655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.646655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.405579 (E_RNA) where: Base-Base interactions energy: -727.390 where: short stacking energy: -313.163 Base-Backbone interact. energy: -2.265 local terms energy: -317.750061 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -94.696 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1027.789445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.789445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.499208 (E_RNA) where: Base-Base interactions energy: -724.578 where: short stacking energy: -296.338 Base-Backbone interact. energy: -2.077 local terms energy: -301.844028 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -83.606 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -953.727862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.350494 (E_RNA) where: Base-Base interactions energy: -653.986 where: short stacking energy: -285.965 Base-Backbone interact. energy: -0.595 local terms energy: -299.769049 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -52.977 tors. eta vs tors. theta energy: -82.632 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -950.638151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.638151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.870324 (E_RNA) where: Base-Base interactions energy: -653.126 where: short stacking energy: -272.482 Base-Backbone interact. energy: -1.156 local terms energy: -297.588190 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -88.028 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -883.455583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.455583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.744592 (E_RNA) where: Base-Base interactions energy: -593.513 where: short stacking energy: -269.329 Base-Backbone interact. energy: -0.183 local terms energy: -291.048474 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -83.560 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -859.612480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.612480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.958249 (E_RNA) where: Base-Base interactions energy: -594.744 where: short stacking energy: -255.401 Base-Backbone interact. energy: -0.402 local terms energy: -265.812529 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -809.726419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.726419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.996554 (E_RNA) where: Base-Base interactions energy: -549.064 where: short stacking energy: -234.260 Base-Backbone interact. energy: -1.392 local terms energy: -260.540741 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -72.269 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -788.751958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.751958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.216576 (E_RNA) where: Base-Base interactions energy: -557.142 where: short stacking energy: -225.329 Base-Backbone interact. energy: -1.472 local terms energy: -231.602210 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -61.294 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1096.920578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.920578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.743209 (E_RNA) where: Base-Base interactions energy: -772.596 where: short stacking energy: -327.194 Base-Backbone interact. energy: -1.753 local terms energy: -323.394219 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -101.283 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1053.589885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.589885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.403442 (E_RNA) where: Base-Base interactions energy: -729.543 where: short stacking energy: -314.353 Base-Backbone interact. energy: -1.265 local terms energy: -323.595171 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -101.404 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1049.045865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.045865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.584090 (E_RNA) where: Base-Base interactions energy: -741.218 where: short stacking energy: -301.960 Base-Backbone interact. energy: -0.898 local terms energy: -307.467316 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1035.368506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.368506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.341230 (E_RNA) where: Base-Base interactions energy: -726.540 where: short stacking energy: -306.921 Base-Backbone interact. energy: -0.348 local terms energy: -309.453042 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -68.249 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -91.852 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -976.903003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.903003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.583262 (E_RNA) where: Base-Base interactions energy: -678.299 where: short stacking energy: -305.552 Base-Backbone interact. energy: -2.189 local terms energy: -297.094891 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -928.200744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.200744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.514847 (E_RNA) where: Base-Base interactions energy: -640.944 where: short stacking energy: -271.325 Base-Backbone interact. energy: -0.159 local terms energy: -288.411224 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -77.343 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -908.382027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.382027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.199495 (E_RNA) where: Base-Base interactions energy: -624.632 where: short stacking energy: -271.417 Base-Backbone interact. energy: -0.187 local terms energy: -285.380920 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -849.812421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.812421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.469143 (E_RNA) where: Base-Base interactions energy: -575.981 where: short stacking energy: -250.496 Base-Backbone interact. energy: -1.290 local terms energy: -274.198414 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -842.383893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.383893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.312831 (E_RNA) where: Base-Base interactions energy: -596.153 where: short stacking energy: -246.150 Base-Backbone interact. energy: -0.516 local terms energy: -246.643913 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -73.902 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -765.025661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.025661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.831910 (E_RNA) where: Base-Base interactions energy: -538.565 where: short stacking energy: -216.747 Base-Backbone interact. energy: -0.420 local terms energy: -233.846221 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1093.858468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.858468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.679055 (E_RNA) where: Base-Base interactions energy: -753.049 where: short stacking energy: -322.656 Base-Backbone interact. energy: 2.219 local terms energy: -343.848915 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -104.437 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1064.052589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.052589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.965094 (E_RNA) where: Base-Base interactions energy: -736.406 where: short stacking energy: -319.900 Base-Backbone interact. energy: -1.764 local terms energy: -326.795526 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -96.701 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1051.182038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.182038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.097940 (E_RNA) where: Base-Base interactions energy: -738.336 where: short stacking energy: -296.023 Base-Backbone interact. energy: -0.886 local terms energy: -313.875815 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -92.237 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: 119 Temperature: 1.050000 Total energy: -996.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.797313 (E_RNA) where: Base-Base interactions energy: -687.659 where: short stacking energy: -303.980 Base-Backbone interact. energy: -0.678 local terms energy: -308.460871 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -88.614 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1011.532978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.532978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.445216 (E_RNA) where: Base-Base interactions energy: -705.732 where: short stacking energy: -291.279 Base-Backbone interact. energy: -0.485 local terms energy: -306.228366 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -61.954 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -90.525 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -930.990395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.990395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.824668 (E_RNA) where: Base-Base interactions energy: -631.327 where: short stacking energy: -278.984 Base-Backbone interact. energy: -1.415 local terms energy: -299.082632 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -907.512365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.512365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.584965 (E_RNA) where: Base-Base interactions energy: -638.286 where: short stacking energy: -277.331 Base-Backbone interact. energy: -0.300 local terms energy: -269.998556 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -874.464788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.464788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.707638 (E_RNA) where: Base-Base interactions energy: -604.119 where: short stacking energy: -251.461 Base-Backbone interact. energy: -0.447 local terms energy: -271.142019 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -69.209 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -835.149936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.149936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.091192 (E_RNA) where: Base-Base interactions energy: -585.655 where: short stacking energy: -234.248 Base-Backbone interact. energy: -1.992 local terms energy: -248.444423 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -63.738 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -776.901767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.901767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.784497 (E_RNA) where: Base-Base interactions energy: -527.363 where: short stacking energy: -222.106 Base-Backbone interact. energy: -0.890 local terms energy: -254.531316 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1100.835988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.835988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.783624 (E_RNA) where: Base-Base interactions energy: -757.879 where: short stacking energy: -327.224 Base-Backbone interact. energy: -0.007 local terms energy: -343.897656 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -104.935 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1074.794373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.794373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.007010 (E_RNA) where: Base-Base interactions energy: -742.336 where: short stacking energy: -329.210 Base-Backbone interact. energy: -1.673 local terms energy: -330.998031 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -70.104 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -101.181 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1066.803197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.803197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.014012 (E_RNA) where: Base-Base interactions energy: -759.026 where: short stacking energy: -307.056 Base-Backbone interact. energy: -2.917 local terms energy: -306.071449 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -91.489 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1007.285213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.285213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.513152 (E_RNA) where: Base-Base interactions energy: -701.758 where: short stacking energy: -309.596 Base-Backbone interact. energy: -0.969 local terms energy: -305.785524 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -91.169 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -960.867957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.867957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.153721 (E_RNA) where: Base-Base interactions energy: -659.013 where: short stacking energy: -291.312 Base-Backbone interact. energy: -1.465 local terms energy: -301.675747 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -71.484 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -88.436 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -942.844060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.844060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.517710 (E_RNA) where: Base-Base interactions energy: -652.370 where: short stacking energy: -273.730 Base-Backbone interact. energy: -0.997 local terms energy: -290.150454 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -85.383 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -893.136389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.136389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.639148 (E_RNA) where: Base-Base interactions energy: -620.684 where: short stacking energy: -270.904 Base-Backbone interact. energy: 0.259 local terms energy: -274.214659 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -849.350459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.350459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.330402 (E_RNA) where: Base-Base interactions energy: -558.784 where: short stacking energy: -242.200 Base-Backbone interact. energy: -0.223 local terms energy: -292.323814 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -797.383583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.383583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.267587 (E_RNA) where: Base-Base interactions energy: -547.677 where: short stacking energy: -224.650 Base-Backbone interact. energy: 0.557 local terms energy: -253.148467 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -796.659161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.659161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.676393 (E_RNA) where: Base-Base interactions energy: -532.358 where: short stacking energy: -215.691 Base-Backbone interact. energy: -0.891 local terms energy: -265.427532 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1126.464675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.464675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.366536 (E_RNA) where: Base-Base interactions energy: -767.763 where: short stacking energy: -349.912 Base-Backbone interact. energy: -1.747 local terms energy: -357.856646 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -74.765 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -107.680 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1075.890860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.890860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.675651 (E_RNA) where: Base-Base interactions energy: -734.119 where: short stacking energy: -323.954 Base-Backbone interact. energy: -1.716 local terms energy: -340.840454 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -102.924 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1060.466334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.466334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.249084 (E_RNA) where: Base-Base interactions energy: -737.759 where: short stacking energy: -286.429 Base-Backbone interact. energy: -0.758 local terms energy: -323.731412 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -91.722 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: 121 Temperature: 1.050000 Total energy: -1010.317089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.317089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.073553 (E_RNA) where: Base-Base interactions energy: -706.293 where: short stacking energy: -300.501 Base-Backbone interact. energy: -1.925 local terms energy: -302.855251 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -96.300 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: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -974.730141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.730141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.321810 (E_RNA) where: Base-Base interactions energy: -682.375 where: short stacking energy: -292.527 Base-Backbone interact. energy: 0.751 local terms energy: -293.698123 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -943.096076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.096076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.926862 (E_RNA) where: Base-Base interactions energy: -640.335 where: short stacking energy: -286.296 Base-Backbone interact. energy: -1.227 local terms energy: -302.365225 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -889.601536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.601536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.416402 (E_RNA) where: Base-Base interactions energy: -601.691 where: short stacking energy: -259.576 Base-Backbone interact. energy: -0.877 local terms energy: -287.848337 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -83.421 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -848.549610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.549610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.707754 (E_RNA) where: Base-Base interactions energy: -581.182 where: short stacking energy: -257.204 Base-Backbone interact. energy: 1.759 local terms energy: -271.284453 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -72.066 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -821.761970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.761970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.231828 (E_RNA) where: Base-Base interactions energy: -575.262 where: short stacking energy: -241.498 Base-Backbone interact. energy: -2.022 local terms energy: -246.947692 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -824.400410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.400410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.266351 (E_RNA) where: Base-Base interactions energy: -555.013 where: short stacking energy: -227.666 Base-Backbone interact. energy: -1.659 local terms energy: -270.594915 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1097.478519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.478519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.993010 (E_RNA) where: Base-Base interactions energy: -759.324 where: short stacking energy: -327.329 Base-Backbone interact. energy: -1.695 local terms energy: -336.974150 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1073.345700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.345700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.585538 (E_RNA) where: Base-Base interactions energy: -735.021 where: short stacking energy: -323.172 Base-Backbone interact. energy: -0.688 local terms energy: -337.876244 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -98.426 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1047.369876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.369876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.684297 (E_RNA) where: Base-Base interactions energy: -747.150 where: short stacking energy: -287.833 Base-Backbone interact. energy: -1.403 local terms energy: -300.131334 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -88.192 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1007.146178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.146178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.862950 (E_RNA) where: Base-Base interactions energy: -702.796 where: short stacking energy: -313.265 Base-Backbone interact. energy: -0.043 local terms energy: -305.023502 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -92.165 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -945.727399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.727399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.855836 (E_RNA) where: Base-Base interactions energy: -646.202 where: short stacking energy: -266.654 Base-Backbone interact. energy: -1.889 local terms energy: -298.764530 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -877.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.833494 (E_RNA) where: Base-Base interactions energy: -595.381 where: short stacking energy: -255.598 Base-Backbone interact. energy: 1.354 local terms energy: -283.806211 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -885.377033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.377033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.837179 (E_RNA) where: Base-Base interactions energy: -610.049 where: short stacking energy: -265.311 Base-Backbone interact. energy: -0.413 local terms energy: -275.375063 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -86.807 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -855.441210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.441210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.071923 (E_RNA) where: Base-Base interactions energy: -592.992 where: short stacking energy: -263.546 Base-Backbone interact. energy: 0.273 local terms energy: -263.352924 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -849.274184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.274184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.131778 (E_RNA) where: Base-Base interactions energy: -584.593 where: short stacking energy: -244.350 Base-Backbone interact. energy: -0.778 local terms energy: -265.760971 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -807.425638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.929042 (E_RNA) where: Base-Base interactions energy: -543.923 where: short stacking energy: -227.681 Base-Backbone interact. energy: 0.126 local terms energy: -265.132160 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1113.453668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.453668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.837600 (E_RNA) where: Base-Base interactions energy: -774.716 where: short stacking energy: -322.557 Base-Backbone interact. energy: -0.990 local terms energy: -338.131721 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -103.829 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1087.872384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.244035 (E_RNA) where: Base-Base interactions energy: -746.318 where: short stacking energy: -322.650 Base-Backbone interact. energy: -1.137 local terms energy: -340.789609 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -101.577 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1077.335133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.335133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.584819 (E_RNA) where: Base-Base interactions energy: -770.181 where: short stacking energy: -292.657 Base-Backbone interact. energy: -1.926 local terms energy: -305.477475 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -86.803 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1049.175433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.175433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.706235 (E_RNA) where: Base-Base interactions energy: -726.730 where: short stacking energy: -310.406 Base-Backbone interact. energy: -0.066 local terms energy: -323.910257 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -96.166 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -957.240549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.240549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.591558 (E_RNA) where: Base-Base interactions energy: -652.799 where: short stacking energy: -283.617 Base-Backbone interact. energy: 2.391 local terms energy: -308.183289 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -82.511 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -911.870254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.870254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.609030 (E_RNA) where: Base-Base interactions energy: -644.635 where: short stacking energy: -274.760 Base-Backbone interact. energy: 0.044 local terms energy: -269.018163 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -76.041 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -894.141619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.141619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.280045 (E_RNA) where: Base-Base interactions energy: -611.475 where: short stacking energy: -264.567 Base-Backbone interact. energy: 0.442 local terms energy: -284.246631 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -83.296 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -836.353392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.353392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.055291 (E_RNA) where: Base-Base interactions energy: -566.221 where: short stacking energy: -235.804 Base-Backbone interact. energy: -0.576 local terms energy: -271.258174 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -840.979595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.979595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.745503 (E_RNA) where: Base-Base interactions energy: -574.175 where: short stacking energy: -258.354 Base-Backbone interact. energy: 0.607 local terms energy: -271.177508 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -813.036114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.036114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.087643 (E_RNA) where: Base-Base interactions energy: -555.832 where: short stacking energy: -242.461 Base-Backbone interact. energy: -1.107 local terms energy: -258.148637 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -68.456 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1103.503799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.503799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.202008 (E_RNA) where: Base-Base interactions energy: -769.250 where: short stacking energy: -326.816 Base-Backbone interact. energy: -0.120 local terms energy: -334.831814 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -55.175 tors. eta vs tors. theta energy: -102.498 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1078.513388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.513388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.624321 (E_RNA) where: Base-Base interactions energy: -740.418 where: short stacking energy: -322.831 Base-Backbone interact. energy: -0.992 local terms energy: -338.214047 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -70.832 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -101.600 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: 124 Temperature: 1.000000 Total energy: -1083.512898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.512898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.923959 (E_RNA) where: Base-Base interactions energy: -757.162 where: short stacking energy: -304.382 Base-Backbone interact. energy: -0.859 local terms energy: -325.903024 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1010.159441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.159441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.853082 (E_RNA) where: Base-Base interactions energy: -694.197 where: short stacking energy: -292.994 Base-Backbone interact. energy: -1.955 local terms energy: -314.701831 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -956.237796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.237796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.755328 (E_RNA) where: Base-Base interactions energy: -660.030 where: short stacking energy: -271.784 Base-Backbone interact. energy: -0.645 local terms energy: -296.079876 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -85.438 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -908.024093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.024093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.714001 (E_RNA) where: Base-Base interactions energy: -634.518 where: short stacking energy: -257.490 Base-Backbone interact. energy: -0.465 local terms energy: -273.731476 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -861.601535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.848229 (E_RNA) where: Base-Base interactions energy: -581.028 where: short stacking energy: -254.777 Base-Backbone interact. energy: -3.969 local terms energy: -277.850975 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -69.532 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -870.650334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.650334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.916722 (E_RNA) where: Base-Base interactions energy: -610.203 where: short stacking energy: -263.372 Base-Backbone interact. energy: 1.535 local terms energy: -263.249037 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -76.151 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -809.073794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.073794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.386453 (E_RNA) where: Base-Base interactions energy: -547.639 where: short stacking energy: -240.074 Base-Backbone interact. energy: -0.982 local terms energy: -261.765341 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -72.060 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -839.133276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.133276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.461999 (E_RNA) where: Base-Base interactions energy: -583.509 where: short stacking energy: -256.343 Base-Backbone interact. energy: -0.273 local terms energy: -257.680124 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: 2.329 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1108.102839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.102839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.412295 (E_RNA) where: Base-Base interactions energy: -773.528 where: short stacking energy: -335.497 Base-Backbone interact. energy: -0.613 local terms energy: -334.270838 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1090.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.206252 (E_RNA) where: Base-Base interactions energy: -767.438 where: short stacking energy: -309.771 Base-Backbone interact. energy: 0.284 local terms energy: -324.052953 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -90.544 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1068.740688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.740688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.460012 (E_RNA) where: Base-Base interactions energy: -743.569 where: short stacking energy: -310.610 Base-Backbone interact. energy: -2.308 local terms energy: -323.583199 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -97.823 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1003.677930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.677930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.403297 (E_RNA) where: Base-Base interactions energy: -676.468 where: short stacking energy: -278.809 Base-Backbone interact. energy: 1.102 local terms energy: -329.037456 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -95.933 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -958.648152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.648152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.311559 (E_RNA) where: Base-Base interactions energy: -650.819 where: short stacking energy: -287.694 Base-Backbone interact. energy: -1.150 local terms energy: -307.342337 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -91.013 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -871.758729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.758729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.035783 (E_RNA) where: Base-Base interactions energy: -601.954 where: short stacking energy: -255.333 Base-Backbone interact. energy: 1.278 local terms energy: -271.360120 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -836.935043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.935043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.028212 (E_RNA) where: Base-Base interactions energy: -569.837 where: short stacking energy: -232.886 Base-Backbone interact. energy: -1.249 local terms energy: -266.941725 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -865.240086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.240086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.329341 (E_RNA) where: Base-Base interactions energy: -579.057 where: short stacking energy: -256.380 Base-Backbone interact. energy: 2.018 local terms energy: -289.290815 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -74.419 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -873.753676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.753676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.509906 (E_RNA) where: Base-Base interactions energy: -610.230 where: short stacking energy: -257.913 Base-Backbone interact. energy: -1.234 local terms energy: -263.046395 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -808.748492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.748492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.746442 (E_RNA) where: Base-Base interactions energy: -561.195 where: short stacking energy: -255.006 Base-Backbone interact. energy: -1.267 local terms energy: -247.283794 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1116.478912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.478912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.996403 (E_RNA) where: Base-Base interactions energy: -783.643 where: short stacking energy: -315.396 Base-Backbone interact. energy: -0.907 local terms energy: -332.446102 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1082.493119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.493119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.093407 (E_RNA) where: Base-Base interactions energy: -741.657 where: short stacking energy: -329.928 Base-Backbone interact. energy: -2.148 local terms energy: -339.288624 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -102.089 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1049.241901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.241901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.646366 (E_RNA) where: Base-Base interactions energy: -727.589 where: short stacking energy: -303.248 Base-Backbone interact. energy: -0.722 local terms energy: -322.335325 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -94.462 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -984.303891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.303891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.628271 (E_RNA) where: Base-Base interactions energy: -679.466 where: short stacking energy: -291.563 Base-Backbone interact. energy: -1.110 local terms energy: -304.052447 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -91.278 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -941.503601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.503601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.392429 (E_RNA) where: Base-Base interactions energy: -637.352 where: short stacking energy: -279.890 Base-Backbone interact. energy: 0.620 local terms energy: -306.660559 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -86.555 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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -879.805270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.805270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.875517 (E_RNA) where: Base-Base interactions energy: -611.680 where: short stacking energy: -267.757 Base-Backbone interact. energy: -1.389 local terms energy: -267.806553 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -73.442 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -858.403031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.403031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.627043 (E_RNA) where: Base-Base interactions energy: -590.568 where: short stacking energy: -252.525 Base-Backbone interact. energy: -1.005 local terms energy: -268.053697 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -825.620590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.620590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.992684 (E_RNA) where: Base-Base interactions energy: -573.252 where: short stacking energy: -235.809 Base-Backbone interact. energy: -0.212 local terms energy: -253.528429 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -832.611593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.611593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.112095 (E_RNA) where: Base-Base interactions energy: -576.587 where: short stacking energy: -231.540 Base-Backbone interact. energy: -1.896 local terms energy: -255.629060 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -67.599 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -828.939831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.939831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.273933 (E_RNA) where: Base-Base interactions energy: -560.754 where: short stacking energy: -247.393 Base-Backbone interact. energy: 2.216 local terms energy: -271.736358 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1117.299206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.299206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.069407 (E_RNA) where: Base-Base interactions energy: -788.657 where: short stacking energy: -319.844 Base-Backbone interact. energy: -1.269 local terms energy: -328.142887 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -71.124 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -93.629 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1070.357623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.357623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.085329 (E_RNA) where: Base-Base interactions energy: -744.323 where: short stacking energy: -336.107 Base-Backbone interact. energy: -0.152 local terms energy: -326.610494 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -102.765 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1045.236479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.236479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.858092 (E_RNA) where: Base-Base interactions energy: -730.564 where: short stacking energy: -308.556 Base-Backbone interact. energy: -0.942 local terms energy: -314.352387 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -89.656 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -993.394008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.394008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.153872 (E_RNA) where: Base-Base interactions energy: -682.079 where: short stacking energy: -285.610 Base-Backbone interact. energy: -0.140 local terms energy: -311.934696 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -941.366917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.366917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.022383 (E_RNA) where: Base-Base interactions energy: -636.113 where: short stacking energy: -263.164 Base-Backbone interact. energy: -1.282 local terms energy: -305.626808 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -81.831 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -910.309126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.309126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.539713 (E_RNA) where: Base-Base interactions energy: -637.885 where: short stacking energy: -275.701 Base-Backbone interact. energy: -0.318 local terms energy: -272.337468 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -853.117902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.117902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.193355 (E_RNA) where: Base-Base interactions energy: -570.229 where: short stacking energy: -251.042 Base-Backbone interact. energy: -1.576 local terms energy: -282.389271 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -73.773 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -858.194003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.194003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.919069 (E_RNA) where: Base-Base interactions energy: -590.011 where: short stacking energy: -250.242 Base-Backbone interact. energy: 0.520 local terms energy: -269.428949 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -840.643349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.643349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.350225 (E_RNA) where: Base-Base interactions energy: -567.918 where: short stacking energy: -245.447 Base-Backbone interact. energy: 1.656 local terms energy: -276.089016 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -66.599 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -791.584413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.584413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.710955 (E_RNA) where: Base-Base interactions energy: -547.163 where: short stacking energy: -228.263 Base-Backbone interact. energy: -0.201 local terms energy: -246.347589 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1113.439211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.439211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.421195 (E_RNA) where: Base-Base interactions energy: -784.207 where: short stacking energy: -303.013 Base-Backbone interact. energy: -1.321 local terms energy: -328.893289 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -66.100 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -90.734 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1061.420819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.420819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.352494 (E_RNA) where: Base-Base interactions energy: -727.483 where: short stacking energy: -320.749 Base-Backbone interact. energy: -0.771 local terms energy: -334.098848 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -70.861 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -99.104 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1037.493837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.493837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.379229 (E_RNA) where: Base-Base interactions energy: -727.272 where: short stacking energy: -297.818 Base-Backbone interact. energy: 0.273 local terms energy: -311.379516 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -97.582 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -986.553625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.553625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.357199 (E_RNA) where: Base-Base interactions energy: -675.903 where: short stacking energy: -279.245 Base-Backbone interact. energy: -0.241 local terms energy: -311.212740 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -944.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.090386 (E_RNA) where: Base-Base interactions energy: -639.228 where: short stacking energy: -281.625 Base-Backbone interact. energy: -0.270 local terms energy: -305.591974 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -48.787 tors. eta vs tors. theta energy: -84.561 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -906.543926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.543926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.612252 (E_RNA) where: Base-Base interactions energy: -620.297 where: short stacking energy: -270.394 Base-Backbone interact. energy: -1.113 local terms energy: -286.202546 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -62.113 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -80.461 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: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -902.470362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.470362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.698048 (E_RNA) where: Base-Base interactions energy: -609.952 where: short stacking energy: -284.844 Base-Backbone interact. energy: -0.925 local terms energy: -292.821206 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -844.886641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.886641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.697079 (E_RNA) where: Base-Base interactions energy: -577.937 where: short stacking energy: -247.304 Base-Backbone interact. energy: 0.079 local terms energy: -267.839129 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -69.224 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -801.738119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.738119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.163096 (E_RNA) where: Base-Base interactions energy: -543.449 where: short stacking energy: -228.574 Base-Backbone interact. energy: 0.407 local terms energy: -262.120461 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -777.981474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.981474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.932370 (E_RNA) where: Base-Base interactions energy: -527.190 where: short stacking energy: -213.503 Base-Backbone interact. energy: 1.072 local terms energy: -253.813801 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -55.879 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1117.069986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.069986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.694833 (E_RNA) where: Base-Base interactions energy: -784.540 where: short stacking energy: -305.658 Base-Backbone interact. energy: -2.133 local terms energy: -331.021641 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -66.371 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -91.235 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1055.651256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.651256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.359744 (E_RNA) where: Base-Base interactions energy: -726.597 where: short stacking energy: -324.565 Base-Backbone interact. energy: -0.997 local terms energy: -329.765814 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -102.275 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1020.537286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.537286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.944046 (E_RNA) where: Base-Base interactions energy: -700.552 where: short stacking energy: -293.716 Base-Backbone interact. energy: 0.159 local terms energy: -320.551433 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -92.005 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -960.827921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.827921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.890630 (E_RNA) where: Base-Base interactions energy: -666.545 where: short stacking energy: -285.947 Base-Backbone interact. energy: 1.158 local terms energy: -296.503365 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -973.045467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.045467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.950287 (E_RNA) where: Base-Base interactions energy: -672.473 where: short stacking energy: -286.269 Base-Backbone interact. energy: -0.030 local terms energy: -301.447785 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -873.620245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.620245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.188159 (E_RNA) where: Base-Base interactions energy: -607.802 where: short stacking energy: -265.964 Base-Backbone interact. energy: -0.668 local terms energy: -266.717720 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -909.659512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.659512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.683350 (E_RNA) where: Base-Base interactions energy: -620.970 where: short stacking energy: -264.875 Base-Backbone interact. energy: 0.135 local terms energy: -289.847882 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -86.651 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -837.339545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.339545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.187035 (E_RNA) where: Base-Base interactions energy: -577.969 where: short stacking energy: -243.360 Base-Backbone interact. energy: 0.468 local terms energy: -260.685940 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -833.376077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.376077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.595993 (E_RNA) where: Base-Base interactions energy: -563.799 where: short stacking energy: -243.222 Base-Backbone interact. energy: -0.799 local terms energy: -271.997373 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -72.083 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -806.538845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.538845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.249844 (E_RNA) where: Base-Base interactions energy: -557.195 where: short stacking energy: -241.518 Base-Backbone interact. energy: -0.633 local terms energy: -250.421904 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -71.284 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1127.864954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.864954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.713472 (E_RNA) where: Base-Base interactions energy: -793.580 where: short stacking energy: -318.296 Base-Backbone interact. energy: -0.423 local terms energy: -334.709835 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -50.322 tors. eta vs tors. theta energy: -93.349 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1075.301105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.301105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.371635 (E_RNA) where: Base-Base interactions energy: -748.323 where: short stacking energy: -328.746 Base-Backbone interact. energy: -1.235 local terms energy: -326.814053 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -99.350 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1057.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.149436 (E_RNA) where: Base-Base interactions energy: -727.173 where: short stacking energy: -308.620 Base-Backbone interact. energy: -0.499 local terms energy: -330.477205 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -102.016 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -951.284739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.284739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.145300 (E_RNA) where: Base-Base interactions energy: -658.073 where: short stacking energy: -291.046 Base-Backbone interact. energy: -0.468 local terms energy: -293.604012 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -92.679 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -959.227627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.227627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.068330 (E_RNA) where: Base-Base interactions energy: -661.546 where: short stacking energy: -294.378 Base-Backbone interact. energy: -0.083 local terms energy: -298.439460 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -93.360 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -862.395591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.395591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.036282 (E_RNA) where: Base-Base interactions energy: -598.690 where: short stacking energy: -268.824 Base-Backbone interact. energy: -2.093 local terms energy: -263.254155 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -899.685943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.685943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.258815 (E_RNA) where: Base-Base interactions energy: -633.128 where: short stacking energy: -263.834 Base-Backbone interact. energy: -1.377 local terms energy: -266.753018 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -81.519 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: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -873.696779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.696779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.898867 (E_RNA) where: Base-Base interactions energy: -600.629 where: short stacking energy: -262.343 Base-Backbone interact. energy: -0.690 local terms energy: -273.580274 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -79.002 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -827.893921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.893921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.223412 (E_RNA) where: Base-Base interactions energy: -568.764 where: short stacking energy: -244.586 Base-Backbone interact. energy: -0.649 local terms energy: -259.810474 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -69.928 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -810.252449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.252449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.761263 (E_RNA) where: Base-Base interactions energy: -553.467 where: short stacking energy: -236.288 Base-Backbone interact. energy: -0.830 local terms energy: -257.464436 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -70.847 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1117.662855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.662855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.454509 (E_RNA) where: Base-Base interactions energy: -800.412 where: short stacking energy: -320.765 Base-Backbone interact. energy: -0.552 local terms energy: -317.489943 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -68.995 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -92.741 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1075.127557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.127557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.517801 (E_RNA) where: Base-Base interactions energy: -741.415 where: short stacking energy: -316.783 Base-Backbone interact. energy: -1.207 local terms energy: -332.894999 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1057.441635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.441635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.550049 (E_RNA) where: Base-Base interactions energy: -726.494 where: short stacking energy: -309.938 Base-Backbone interact. energy: -1.984 local terms energy: -330.071369 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -102.426 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -980.514876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.514876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.401511 (E_RNA) where: Base-Base interactions energy: -676.713 where: short stacking energy: -304.195 Base-Backbone interact. energy: -1.631 local terms energy: -303.056754 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -95.825 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -933.183844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.183844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.726835 (E_RNA) where: Base-Base interactions energy: -633.473 where: short stacking energy: -275.909 Base-Backbone interact. energy: -1.502 local terms energy: -300.751557 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -88.754 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -927.576743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.576743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.844973 (E_RNA) where: Base-Base interactions energy: -631.246 where: short stacking energy: -271.695 Base-Backbone interact. energy: -1.340 local terms energy: -296.259440 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -76.563 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -859.666642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.666642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.457611 (E_RNA) where: Base-Base interactions energy: -598.235 where: short stacking energy: -264.369 Base-Backbone interact. energy: -0.727 local terms energy: -261.495386 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -80.088 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -865.037326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.037326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.394802 (E_RNA) where: Base-Base interactions energy: -592.171 where: short stacking energy: -259.747 Base-Backbone interact. energy: -0.216 local terms energy: -274.007256 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -813.840547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.840547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.753031 (E_RNA) where: Base-Base interactions energy: -558.443 where: short stacking energy: -246.251 Base-Backbone interact. energy: -0.393 local terms energy: -257.917255 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -829.661916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.661916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.446005 (E_RNA) where: Base-Base interactions energy: -580.444 where: short stacking energy: -254.653 Base-Backbone interact. energy: 2.541 local terms energy: -253.543652 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1119.210671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.210671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.516469 (E_RNA) where: Base-Base interactions energy: -787.435 where: short stacking energy: -312.096 Base-Backbone interact. energy: -0.719 local terms energy: -332.362502 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -53.704 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1076.528903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.528903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.981040 (E_RNA) where: Base-Base interactions energy: -741.053 where: short stacking energy: -322.942 Base-Backbone interact. energy: -0.892 local terms energy: -335.036356 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -101.164 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1057.032304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.032304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.038888 (E_RNA) where: Base-Base interactions energy: -738.595 where: short stacking energy: -309.238 Base-Backbone interact. energy: 0.864 local terms energy: -320.308113 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -97.169 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1000.110437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.110437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.344833 (E_RNA) where: Base-Base interactions energy: -687.213 where: short stacking energy: -295.534 Base-Backbone interact. energy: -0.672 local terms energy: -313.459710 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -90.292 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -938.481754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.481754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.724225 (E_RNA) where: Base-Base interactions energy: -631.787 where: short stacking energy: -261.885 Base-Backbone interact. energy: 0.339 local terms energy: -308.276631 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -876.179555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.179555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.766418 (E_RNA) where: Base-Base interactions energy: -605.498 where: short stacking energy: -268.664 Base-Backbone interact. energy: 1.687 local terms energy: -272.955159 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -80.946 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -905.350025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.350025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.897366 (E_RNA) where: Base-Base interactions energy: -641.302 where: short stacking energy: -261.054 Base-Backbone interact. energy: 0.761 local terms energy: -266.356361 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -873.846724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.846724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.245715 (E_RNA) where: Base-Base interactions energy: -612.607 where: short stacking energy: -256.523 Base-Backbone interact. energy: -0.759 local terms energy: -261.879365 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -841.745108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.745108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.560235 (E_RNA) where: Base-Base interactions energy: -583.657 where: short stacking energy: -235.201 Base-Backbone interact. energy: 2.699 local terms energy: -262.602316 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -71.689 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -809.315204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.315204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.015436 (E_RNA) where: Base-Base interactions energy: -555.973 where: short stacking energy: -246.961 Base-Backbone interact. energy: 0.177 local terms energy: -255.219611 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -68.290 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. 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: -1124.931591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.931591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.481736 (E_RNA) where: Base-Base interactions energy: -807.297 where: short stacking energy: -325.925 Base-Backbone interact. energy: -1.680 local terms energy: -316.504674 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -66.421 flat angles P-C4'-P energy: -52.280 tors. eta vs tors. theta energy: -94.383 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1074.422422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.422422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.068804 (E_RNA) where: Base-Base interactions energy: -738.086 where: short stacking energy: -319.794 Base-Backbone interact. energy: -0.656 local terms energy: -336.326617 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -65.456 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -101.903 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1077.859801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.859801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.591609 (E_RNA) where: Base-Base interactions energy: -730.110 where: short stacking energy: -313.294 Base-Backbone interact. energy: -2.761 local terms energy: -345.720807 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -67.945 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -106.278 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1017.387699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.387699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.664122 (E_RNA) where: Base-Base interactions energy: -703.122 where: short stacking energy: -302.148 Base-Backbone interact. energy: -0.353 local terms energy: -315.189263 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -96.041 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -940.647725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.647725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.552174 (E_RNA) where: Base-Base interactions energy: -638.120 where: short stacking energy: -285.611 Base-Backbone interact. energy: -1.222 local terms energy: -302.210008 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -86.336 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -938.869431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.869431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.135472 (E_RNA) where: Base-Base interactions energy: -656.223 where: short stacking energy: -295.442 Base-Backbone interact. energy: -0.319 local terms energy: -283.593471 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -85.189 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -886.329249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.329249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.959499 (E_RNA) where: Base-Base interactions energy: -621.027 where: short stacking energy: -256.984 Base-Backbone interact. energy: -0.963 local terms energy: -264.968791 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -78.178 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -844.940014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.940014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.326731 (E_RNA) where: Base-Base interactions energy: -567.236 where: short stacking energy: -246.726 Base-Backbone interact. energy: -1.002 local terms energy: -277.088727 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -834.344783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.344783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.310004 (E_RNA) where: Base-Base interactions energy: -572.379 where: short stacking energy: -252.997 Base-Backbone interact. energy: -0.362 local terms energy: -263.568654 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -74.946 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -807.025907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.025907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.304492 (E_RNA) where: Base-Base interactions energy: -556.791 where: short stacking energy: -222.034 Base-Backbone interact. energy: -1.350 local terms energy: -250.163754 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -63.868 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1110.544696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.544696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.817580 (E_RNA) where: Base-Base interactions energy: -769.320 where: short stacking energy: -337.962 Base-Backbone interact. energy: 0.177 local terms energy: -341.674684 where: bonds (distance) C4'-P energy: -66.890 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -102.002 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1118.868085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.868085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.196396 (E_RNA) where: Base-Base interactions energy: -791.120 where: short stacking energy: -326.902 Base-Backbone interact. energy: -1.464 local terms energy: -326.611870 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -95.423 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1075.148057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.148057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.564774 (E_RNA) where: Base-Base interactions energy: -751.335 where: short stacking energy: -314.344 Base-Backbone interact. energy: -0.147 local terms energy: -324.082550 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -71.663 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -98.249 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1043.908036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.908036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.401278 (E_RNA) where: Base-Base interactions energy: -724.053 where: short stacking energy: -320.949 Base-Backbone interact. energy: 0.359 local terms energy: -321.707317 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -100.878 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -941.716188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.716188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.548021 (E_RNA) where: Base-Base interactions energy: -651.592 where: short stacking energy: -275.969 Base-Backbone interact. energy: -2.324 local terms energy: -288.632662 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -935.756511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.756511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.711938 (E_RNA) where: Base-Base interactions energy: -641.973 where: short stacking energy: -282.059 Base-Backbone interact. energy: -1.064 local terms energy: -294.675243 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -89.920 Dist. restrs. and SS energy: 1.955 (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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -886.305761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.305761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.095404 (E_RNA) where: Base-Base interactions energy: -629.284 where: short stacking energy: -259.720 Base-Backbone interact. energy: 1.886 local terms energy: -259.697256 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -79.202 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -854.564560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.564560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.981264 (E_RNA) where: Base-Base interactions energy: -570.258 where: short stacking energy: -252.434 Base-Backbone interact. energy: -1.608 local terms energy: -284.115457 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -837.660697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.660697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.485095 (E_RNA) where: Base-Base interactions energy: -578.438 where: short stacking energy: -257.265 Base-Backbone interact. energy: 3.974 local terms energy: -264.020992 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -76.013 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -798.925166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.925166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.567491 (E_RNA) where: Base-Base interactions energy: -553.701 where: short stacking energy: -241.128 Base-Backbone interact. energy: -0.787 local terms energy: -246.079555 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1099.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.197996 (E_RNA) where: Base-Base interactions energy: -782.277 where: short stacking energy: -344.678 Base-Backbone interact. energy: 1.430 local terms energy: -319.350640 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -101.380 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1104.062446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.062446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.510018 (E_RNA) where: Base-Base interactions energy: -785.201 where: short stacking energy: -315.873 Base-Backbone interact. energy: -0.923 local terms energy: -318.385852 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -66.758 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -97.268 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1054.906609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.906609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.441740 (E_RNA) where: Base-Base interactions energy: -751.321 where: short stacking energy: -315.737 Base-Backbone interact. energy: 0.238 local terms energy: -304.358486 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -101.198 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1041.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.710701 (E_RNA) where: Base-Base interactions energy: -727.281 where: short stacking energy: -296.762 Base-Backbone interact. energy: -0.579 local terms energy: -314.850336 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -95.515 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -946.215374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.215374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.018686 (E_RNA) where: Base-Base interactions energy: -655.585 where: short stacking energy: -278.236 Base-Backbone interact. energy: 0.658 local terms energy: -292.090978 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -897.672185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.959109 (E_RNA) where: Base-Base interactions energy: -622.188 where: short stacking energy: -269.522 Base-Backbone interact. energy: -1.953 local terms energy: -273.818009 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -853.547220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.547220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.522821 (E_RNA) where: Base-Base interactions energy: -580.449 where: short stacking energy: -250.956 Base-Backbone interact. energy: -0.431 local terms energy: -273.642383 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -836.361282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.361282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.737175 (E_RNA) where: Base-Base interactions energy: -569.337 where: short stacking energy: -244.090 Base-Backbone interact. energy: 0.105 local terms energy: -267.505115 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -856.773142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.773142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.096071 (E_RNA) where: Base-Base interactions energy: -592.380 where: short stacking energy: -259.188 Base-Backbone interact. energy: -1.820 local terms energy: -263.896421 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -80.488 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: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -802.895860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.895860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.076858 (E_RNA) where: Base-Base interactions energy: -549.582 where: short stacking energy: -232.452 Base-Backbone interact. energy: -1.020 local terms energy: -253.475371 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1120.739640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.739640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.119319 (E_RNA) where: Base-Base interactions energy: -790.309 where: short stacking energy: -315.438 Base-Backbone interact. energy: -0.755 local terms energy: -330.055055 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1094.009242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.009242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.472397 (E_RNA) where: Base-Base interactions energy: -761.785 where: short stacking energy: -331.290 Base-Backbone interact. energy: -1.059 local terms energy: -331.628019 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -103.174 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1065.479296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.479296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.381432 (E_RNA) where: Base-Base interactions energy: -743.230 where: short stacking energy: -312.175 Base-Backbone interact. energy: -0.297 local terms energy: -322.854873 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1037.940452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.940452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.726013 (E_RNA) where: Base-Base interactions energy: -720.189 where: short stacking energy: -312.908 Base-Backbone interact. energy: -1.039 local terms energy: -317.497866 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -101.640 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -936.573196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.573196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.204212 (E_RNA) where: Base-Base interactions energy: -650.005 where: short stacking energy: -271.870 Base-Backbone interact. energy: -0.506 local terms energy: -286.692571 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -61.417 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -80.450 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -900.860308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.860308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.410483 (E_RNA) where: Base-Base interactions energy: -623.166 where: short stacking energy: -263.041 Base-Backbone interact. energy: -0.451 local terms energy: -277.793729 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -854.112377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.112377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.807492 (E_RNA) where: Base-Base interactions energy: -582.204 where: short stacking energy: -253.116 Base-Backbone interact. energy: -0.901 local terms energy: -273.702718 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 2.695 (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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -861.672822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.672822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.363876 (E_RNA) where: Base-Base interactions energy: -576.161 where: short stacking energy: -246.605 Base-Backbone interact. energy: -0.961 local terms energy: -286.242198 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -808.992679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.992679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.681961 (E_RNA) where: Base-Base interactions energy: -567.537 where: short stacking energy: -251.776 Base-Backbone interact. energy: 1.783 local terms energy: -244.928420 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -72.987 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -813.933543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.933543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.111997 (E_RNA) where: Base-Base interactions energy: -574.343 where: short stacking energy: -252.509 Base-Backbone interact. energy: -1.915 local terms energy: -238.854319 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -70.007 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1119.312702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.201088 (E_RNA) where: Base-Base interactions energy: -791.230 where: short stacking energy: -315.399 Base-Backbone interact. energy: -1.423 local terms energy: -327.547779 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -93.537 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1072.512195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.512195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.332043 (E_RNA) where: Base-Base interactions energy: -746.497 where: short stacking energy: -325.132 Base-Backbone interact. energy: -0.958 local terms energy: -325.876720 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -97.701 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1066.499360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.499360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.730375 (E_RNA) where: Base-Base interactions energy: -721.586 where: short stacking energy: -317.007 Base-Backbone interact. energy: -0.413 local terms energy: -344.731637 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -68.784 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -97.847 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1060.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.211357 (E_RNA) where: Base-Base interactions energy: -734.836 where: short stacking energy: -319.189 Base-Backbone interact. energy: -0.242 local terms energy: -326.133086 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -101.668 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -935.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.632960 (E_RNA) where: Base-Base interactions energy: -642.984 where: short stacking energy: -277.869 Base-Backbone interact. energy: -0.463 local terms energy: -293.185964 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -85.130 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -917.539649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.539649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.165552 (E_RNA) where: Base-Base interactions energy: -640.081 where: short stacking energy: -273.109 Base-Backbone interact. energy: -1.266 local terms energy: -277.818229 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -81.163 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -906.949975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.949975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.913207 (E_RNA) where: Base-Base interactions energy: -649.747 where: short stacking energy: -278.292 Base-Backbone interact. energy: -0.192 local terms energy: -257.974088 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -68.200 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -867.270288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.270288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.555781 (E_RNA) where: Base-Base interactions energy: -587.145 where: short stacking energy: -247.998 Base-Backbone interact. energy: -0.242 local terms energy: -281.168662 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -798.074781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.074781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.528560 (E_RNA) where: Base-Base interactions energy: -549.369 where: short stacking energy: -221.952 Base-Backbone interact. energy: 2.426 local terms energy: -252.586351 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -786.103571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.103571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.014709 (E_RNA) where: Base-Base interactions energy: -549.344 where: short stacking energy: -228.879 Base-Backbone interact. energy: 0.319 local terms energy: -238.990035 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -73.699 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1125.688675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.688675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.143396 (E_RNA) where: Base-Base interactions energy: -788.137 where: short stacking energy: -337.631 Base-Backbone interact. energy: -0.530 local terms energy: -337.476892 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -94.413 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1070.304380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.304380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.128292 (E_RNA) where: Base-Base interactions energy: -747.767 where: short stacking energy: -339.272 Base-Backbone interact. energy: -0.961 local terms energy: -322.400365 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -71.880 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -102.298 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1049.705916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.705916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.687029 (E_RNA) where: Base-Base interactions energy: -724.993 where: short stacking energy: -314.572 Base-Backbone interact. energy: -0.303 local terms energy: -325.391861 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1039.044650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.044650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.944340 (E_RNA) where: Base-Base interactions energy: -724.173 where: short stacking energy: -301.571 Base-Backbone interact. energy: -1.760 local terms energy: -314.011099 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -100.479 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -944.131847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.131847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.585972 (E_RNA) where: Base-Base interactions energy: -639.456 where: short stacking energy: -290.454 Base-Backbone interact. energy: -0.873 local terms energy: -304.256979 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -92.363 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -904.680308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.680308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.374924 (E_RNA) where: Base-Base interactions energy: -633.332 where: short stacking energy: -277.623 Base-Backbone interact. energy: -1.741 local terms energy: -270.302453 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -80.869 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -878.363256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.363256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.263222 (E_RNA) where: Base-Base interactions energy: -613.661 where: short stacking energy: -247.915 Base-Backbone interact. energy: 0.819 local terms energy: -266.421700 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -848.324865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.324865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.320661 (E_RNA) where: Base-Base interactions energy: -576.747 where: short stacking energy: -246.337 Base-Backbone interact. energy: -0.328 local terms energy: -272.245551 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -79.710 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -855.796836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.796836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.478584 (E_RNA) where: Base-Base interactions energy: -587.855 where: short stacking energy: -242.704 Base-Backbone interact. energy: -1.269 local terms energy: -267.354453 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -815.018086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.018086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.050385 (E_RNA) where: Base-Base interactions energy: -548.092 where: short stacking energy: -234.918 Base-Backbone interact. energy: -2.945 local terms energy: -265.013467 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1115.806286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.806286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.150988 (E_RNA) where: Base-Base interactions energy: -776.468 where: short stacking energy: -314.741 Base-Backbone interact. energy: -0.362 local terms energy: -339.320941 where: bonds (distance) C4'-P energy: -64.456 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -95.985 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1076.252174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.184952 (E_RNA) where: Base-Base interactions energy: -763.404 where: short stacking energy: -334.847 Base-Backbone interact. energy: -0.308 local terms energy: -313.472560 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -45.991 tors. eta vs tors. theta energy: -97.754 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1063.907899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.907899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.257808 (E_RNA) where: Base-Base interactions energy: -741.460 where: short stacking energy: -320.351 Base-Backbone interact. energy: 0.109 local terms energy: -322.907087 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -99.024 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1034.634651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.634651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.478064 (E_RNA) where: Base-Base interactions energy: -716.895 where: short stacking energy: -297.398 Base-Backbone interact. energy: -0.244 local terms energy: -318.338273 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -94.195 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -937.722621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.722621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.086233 (E_RNA) where: Base-Base interactions energy: -650.643 where: short stacking energy: -290.048 Base-Backbone interact. energy: -0.803 local terms energy: -286.640832 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -885.055803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.055803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.110824 (E_RNA) where: Base-Base interactions energy: -605.641 where: short stacking energy: -256.180 Base-Backbone interact. energy: -1.061 local terms energy: -280.408269 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -76.923 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -883.456844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.456844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.502148 (E_RNA) where: Base-Base interactions energy: -603.590 where: short stacking energy: -270.887 Base-Backbone interact. energy: -0.311 local terms energy: -280.601474 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -79.772 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -836.844740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.844740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.877100 (E_RNA) where: Base-Base interactions energy: -569.368 where: short stacking energy: -244.089 Base-Backbone interact. energy: -0.523 local terms energy: -270.986189 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -836.822425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.822425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.928415 (E_RNA) where: Base-Base interactions energy: -568.945 where: short stacking energy: -254.575 Base-Backbone interact. energy: -2.404 local terms energy: -268.579810 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -70.907 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -794.241063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.241063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.208954 (E_RNA) where: Base-Base interactions energy: -547.563 where: short stacking energy: -222.741 Base-Backbone interact. energy: -1.791 local terms energy: -245.855097 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -67.877 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1109.467645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.467645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.409573 (E_RNA) where: Base-Base interactions energy: -779.120 where: short stacking energy: -312.423 Base-Backbone interact. energy: -1.459 local terms energy: -329.829912 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -93.827 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1070.350494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.350494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.753173 (E_RNA) where: Base-Base interactions energy: -744.675 where: short stacking energy: -322.291 Base-Backbone interact. energy: -0.034 local terms energy: -326.044079 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -103.455 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1050.613946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.613946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.519666 (E_RNA) where: Base-Base interactions energy: -724.359 where: short stacking energy: -301.998 Base-Backbone interact. energy: 0.489 local terms energy: -327.649044 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -100.273 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1035.117896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.024284 (E_RNA) where: Base-Base interactions energy: -723.446 where: short stacking energy: -307.935 Base-Backbone interact. energy: -1.424 local terms energy: -311.154428 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -60.537 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -94.869 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -934.103231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.103231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.042840 (E_RNA) where: Base-Base interactions energy: -640.373 where: short stacking energy: -268.902 Base-Backbone interact. energy: -1.206 local terms energy: -293.463520 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -82.873 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -869.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.110416 (E_RNA) where: Base-Base interactions energy: -592.354 where: short stacking energy: -261.919 Base-Backbone interact. energy: -2.136 local terms energy: -276.620940 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -861.881851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.881851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.936187 (E_RNA) where: Base-Base interactions energy: -585.758 where: short stacking energy: -254.426 Base-Backbone interact. energy: -2.265 local terms energy: -275.912662 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: 2.054 (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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -861.833769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.137639 (E_RNA) where: Base-Base interactions energy: -588.472 where: short stacking energy: -246.329 Base-Backbone interact. energy: -2.700 local terms energy: -271.965459 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -817.707162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.707162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.525200 (E_RNA) where: Base-Base interactions energy: -570.358 where: short stacking energy: -240.667 Base-Backbone interact. energy: 3.781 local terms energy: -251.949112 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -64.555 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: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -762.355210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.355210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.308341 (E_RNA) where: Base-Base interactions energy: -515.092 where: short stacking energy: -216.611 Base-Backbone interact. energy: -0.643 local terms energy: -247.573484 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1134.883689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.883689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.309036 (E_RNA) where: Base-Base interactions energy: -808.520 where: short stacking energy: -328.670 Base-Backbone interact. energy: -1.184 local terms energy: -325.605258 where: bonds (distance) C4'-P energy: -61.115 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -71.382 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -91.772 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1078.650643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.650643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.435809 (E_RNA) where: Base-Base interactions energy: -737.592 where: short stacking energy: -323.135 Base-Backbone interact. energy: -0.383 local terms energy: -341.460699 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -96.608 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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1044.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.541411 (E_RNA) where: Base-Base interactions energy: -724.221 where: short stacking energy: -319.154 Base-Backbone interact. energy: -0.601 local terms energy: -319.719023 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -97.150 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1053.697317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.697317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.700810 (E_RNA) where: Base-Base interactions energy: -717.569 where: short stacking energy: -305.900 Base-Backbone interact. energy: -2.410 local terms energy: -334.721669 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -97.526 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -937.437278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.437278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.424792 (E_RNA) where: Base-Base interactions energy: -643.464 where: short stacking energy: -293.711 Base-Backbone interact. energy: -0.751 local terms energy: -294.209908 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -896.795829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.795829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.148681 (E_RNA) where: Base-Base interactions energy: -620.212 where: short stacking energy: -262.083 Base-Backbone interact. energy: -1.856 local terms energy: -276.080742 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -841.364518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.364518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.843178 (E_RNA) where: Base-Base interactions energy: -561.728 where: short stacking energy: -236.389 Base-Backbone interact. energy: 1.335 local terms energy: -283.450277 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -836.400333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.400333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.712293 (E_RNA) where: Base-Base interactions energy: -570.196 where: short stacking energy: -244.189 Base-Backbone interact. energy: -1.511 local terms energy: -266.004765 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -77.488 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -842.010619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.010619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.842527 (E_RNA) where: Base-Base interactions energy: -588.863 where: short stacking energy: -247.111 Base-Backbone interact. energy: -0.279 local terms energy: -253.700440 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -790.555355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.555355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.459395 (E_RNA) where: Base-Base interactions energy: -549.465 where: short stacking energy: -222.306 Base-Backbone interact. energy: -0.818 local terms energy: -241.176340 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1122.430557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.430557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.804281 (E_RNA) where: Base-Base interactions energy: -784.803 where: short stacking energy: -307.447 Base-Backbone interact. energy: -1.937 local terms energy: -336.064445 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -68.459 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1081.207809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.207809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.809018 (E_RNA) where: Base-Base interactions energy: -755.035 where: short stacking energy: -331.143 Base-Backbone interact. energy: -1.929 local terms energy: -324.845589 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -52.080 tors. eta vs tors. theta energy: -102.083 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1042.324266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.324266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.706579 (E_RNA) where: Base-Base interactions energy: -723.309 where: short stacking energy: -303.029 Base-Backbone interact. energy: -1.351 local terms energy: -318.045888 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -96.539 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1054.439457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.439457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.247688 (E_RNA) where: Base-Base interactions energy: -736.608 where: short stacking energy: -324.120 Base-Backbone interact. energy: -0.521 local terms energy: -318.119429 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -105.096 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -954.461836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.461836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.330033 (E_RNA) where: Base-Base interactions energy: -657.190 where: short stacking energy: -278.330 Base-Backbone interact. energy: -2.167 local terms energy: -295.972482 where: bonds (distance) C4'-P energy: -66.474 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -88.787 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -911.758437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.758437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.081442 (E_RNA) where: Base-Base interactions energy: -626.987 where: short stacking energy: -269.488 Base-Backbone interact. energy: -1.789 local terms energy: -284.304976 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -69.155 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -77.648 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -861.538501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.538501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.370028 (E_RNA) where: Base-Base interactions energy: -586.516 where: short stacking energy: -247.680 Base-Backbone interact. energy: -0.250 local terms energy: -276.603545 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -75.837 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -836.730867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.730867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.485454 (E_RNA) where: Base-Base interactions energy: -582.368 where: short stacking energy: -265.484 Base-Backbone interact. energy: 0.117 local terms energy: -255.234912 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -802.880302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.707813 (E_RNA) where: Base-Base interactions energy: -547.238 where: short stacking energy: -235.639 Base-Backbone interact. energy: -1.326 local terms energy: -255.144339 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -780.103322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.103322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.387037 (E_RNA) where: Base-Base interactions energy: -553.834 where: short stacking energy: -236.217 Base-Backbone interact. energy: -0.422 local terms energy: -227.130973 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -59.739 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1121.635029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.635029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.068050 (E_RNA) where: Base-Base interactions energy: -789.222 where: short stacking energy: -317.095 Base-Backbone interact. energy: -1.097 local terms energy: -331.749572 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -67.407 flat angles P-C4'-P energy: -49.780 tors. eta vs tors. theta energy: -95.431 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1061.324078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.324078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.330644 (E_RNA) where: Base-Base interactions energy: -740.532 where: short stacking energy: -318.355 Base-Backbone interact. energy: -0.723 local terms energy: -321.075214 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -98.760 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1062.529907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.529907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.485348 (E_RNA) where: Base-Base interactions energy: -740.361 where: short stacking energy: -316.703 Base-Backbone interact. energy: -0.626 local terms energy: -322.498470 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -100.193 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1045.627090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.627090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.354199 (E_RNA) where: Base-Base interactions energy: -728.501 where: short stacking energy: -304.844 Base-Backbone interact. energy: -1.266 local terms energy: -316.587363 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -96.848 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -999.472120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.472120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.643405 (E_RNA) where: Base-Base interactions energy: -690.382 where: short stacking energy: -310.298 Base-Backbone interact. energy: -0.352 local terms energy: -310.909365 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -96.676 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -916.144261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.144261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.592642 (E_RNA) where: Base-Base interactions energy: -628.734 where: short stacking energy: -262.388 Base-Backbone interact. energy: -0.408 local terms energy: -288.449858 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -58.439 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -81.123 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -878.191815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.191815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.915066 (E_RNA) where: Base-Base interactions energy: -602.837 where: short stacking energy: -257.696 Base-Backbone interact. energy: 0.124 local terms energy: -277.202575 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -848.689332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.689332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.321479 (E_RNA) where: Base-Base interactions energy: -578.882 where: short stacking energy: -247.303 Base-Backbone interact. energy: 0.616 local terms energy: -272.055171 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -799.970231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.970231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.762025 (E_RNA) where: Base-Base interactions energy: -564.846 where: short stacking energy: -236.700 Base-Backbone interact. energy: -0.608 local terms energy: -236.308349 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -798.023846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.023846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.651196 (E_RNA) where: Base-Base interactions energy: -544.823 where: short stacking energy: -222.261 Base-Backbone interact. energy: -0.882 local terms energy: -254.945753 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1112.653485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.653485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.309829 (E_RNA) where: Base-Base interactions energy: -770.333 where: short stacking energy: -306.525 Base-Backbone interact. energy: -1.507 local terms energy: -341.469716 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -97.637 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1053.109693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.109693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.959919 (E_RNA) where: Base-Base interactions energy: -707.524 where: short stacking energy: -306.847 Base-Backbone interact. energy: -0.472 local terms energy: -345.963652 where: bonds (distance) C4'-P energy: -63.233 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -70.752 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -101.041 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1045.368317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.368317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.876384 (E_RNA) where: Base-Base interactions energy: -732.172 where: short stacking energy: -316.604 Base-Backbone interact. energy: -1.735 local terms energy: -311.969672 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -93.910 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1032.198638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.198638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.006525 (E_RNA) where: Base-Base interactions energy: -724.924 where: short stacking energy: -313.310 Base-Backbone interact. energy: -1.547 local terms energy: -306.535061 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -960.239977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.239977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.961298 (E_RNA) where: Base-Base interactions energy: -667.560 where: short stacking energy: -288.841 Base-Backbone interact. energy: -1.416 local terms energy: -292.984577 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -71.005 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -83.594 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -895.741804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.741804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.251470 (E_RNA) where: Base-Base interactions energy: -612.472 where: short stacking energy: -274.226 Base-Backbone interact. energy: 1.516 local terms energy: -286.295284 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -76.169 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -894.090583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.090583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.673822 (E_RNA) where: Base-Base interactions energy: -605.341 where: short stacking energy: -253.472 Base-Backbone interact. energy: 2.101 local terms energy: -291.433740 where: bonds (distance) C4'-P energy: -61.483 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -78.061 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -869.051903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.051903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.927149 (E_RNA) where: Base-Base interactions energy: -580.125 where: short stacking energy: -247.883 Base-Backbone interact. energy: -1.309 local terms energy: -288.493026 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -79.793 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -812.532764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.532764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.150164 (E_RNA) where: Base-Base interactions energy: -563.476 where: short stacking energy: -237.312 Base-Backbone interact. energy: -0.915 local terms energy: -249.759392 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -813.290991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.290991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.501771 (E_RNA) where: Base-Base interactions energy: -544.627 where: short stacking energy: -247.239 Base-Backbone interact. energy: -0.306 local terms energy: -270.569097 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -73.254 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1117.861953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.861953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.633020 (E_RNA) where: Base-Base interactions energy: -795.771 where: short stacking energy: -324.777 Base-Backbone interact. energy: 1.958 local terms energy: -324.820353 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -68.459 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -90.072 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1062.101673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.101673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.082522 (E_RNA) where: Base-Base interactions energy: -739.431 where: short stacking energy: -328.759 Base-Backbone interact. energy: -1.202 local terms energy: -322.449784 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -98.466 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1052.835896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.835896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.328238 (E_RNA) where: Base-Base interactions energy: -742.182 where: short stacking energy: -313.440 Base-Backbone interact. energy: -1.068 local terms energy: -310.078851 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -97.534 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1044.618330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.618330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.565895 (E_RNA) where: Base-Base interactions energy: -711.162 where: short stacking energy: -311.289 Base-Backbone interact. energy: -1.951 local terms energy: -332.453028 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -94.562 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -953.971777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.971777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.470783 (E_RNA) where: Base-Base interactions energy: -662.959 where: short stacking energy: -275.740 Base-Backbone interact. energy: -0.834 local terms energy: -290.677533 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -83.685 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -936.581257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.581257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.627291 (E_RNA) where: Base-Base interactions energy: -649.107 where: short stacking energy: -273.527 Base-Backbone interact. energy: -1.608 local terms energy: -286.912079 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -74.438 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -884.952536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.952536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.558239 (E_RNA) where: Base-Base interactions energy: -609.209 where: short stacking energy: -267.707 Base-Backbone interact. energy: -1.080 local terms energy: -276.269347 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -826.207674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.207674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.744879 (E_RNA) where: Base-Base interactions energy: -586.847 where: short stacking energy: -249.113 Base-Backbone interact. energy: -1.929 local terms energy: -237.968883 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -833.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.297196 (E_RNA) where: Base-Base interactions energy: -579.317 where: short stacking energy: -237.434 Base-Backbone interact. energy: -0.893 local terms energy: -255.087200 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -71.939 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -801.547507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.547507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.606143 (E_RNA) where: Base-Base interactions energy: -559.719 where: short stacking energy: -252.405 Base-Backbone interact. energy: -0.572 local terms energy: -242.315017 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1107.677159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.677159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.844957 (E_RNA) where: Base-Base interactions energy: -794.465 where: short stacking energy: -315.181 Base-Backbone interact. energy: 1.318 local terms energy: -314.697437 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -91.851 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1094.722325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.722325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.104226 (E_RNA) where: Base-Base interactions energy: -752.697 where: short stacking energy: -325.344 Base-Backbone interact. energy: 0.135 local terms energy: -342.542439 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -75.096 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -100.618 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1053.753861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.753861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.269026 (E_RNA) where: Base-Base interactions energy: -730.320 where: short stacking energy: -309.905 Base-Backbone interact. energy: -1.493 local terms energy: -322.455865 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -97.360 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1032.080543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.227917 (E_RNA) where: Base-Base interactions energy: -711.375 where: short stacking energy: -309.673 Base-Backbone interact. energy: -1.131 local terms energy: -320.722454 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -99.089 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -944.522224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.522224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.074237 (E_RNA) where: Base-Base interactions energy: -666.254 where: short stacking energy: -285.431 Base-Backbone interact. energy: 1.410 local terms energy: -280.230313 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -88.204 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -897.991392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.991392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.605642 (E_RNA) where: Base-Base interactions energy: -636.070 where: short stacking energy: -268.979 Base-Backbone interact. energy: -1.429 local terms energy: -262.106682 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -82.251 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -914.702061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.702061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.709779 (E_RNA) where: Base-Base interactions energy: -619.136 where: short stacking energy: -267.350 Base-Backbone interact. energy: 0.470 local terms energy: -297.043649 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -850.624591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.624591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.113726 (E_RNA) where: Base-Base interactions energy: -583.203 where: short stacking energy: -240.224 Base-Backbone interact. energy: 0.792 local terms energy: -269.702425 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -75.324 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -828.086107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.086107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.054400 (E_RNA) where: Base-Base interactions energy: -569.526 where: short stacking energy: -221.063 Base-Backbone interact. energy: 1.021 local terms energy: -260.549535 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -70.476 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -815.166218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.166218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.856723 (E_RNA) where: Base-Base interactions energy: -562.063 where: short stacking energy: -228.890 Base-Backbone interact. energy: 0.557 local terms energy: -255.350484 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1129.896867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.896867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.613096 (E_RNA) where: Base-Base interactions energy: -790.778 where: short stacking energy: -322.622 Base-Backbone interact. energy: -0.288 local terms energy: -339.547167 where: bonds (distance) C4'-P energy: -62.209 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1067.219259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.219259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.318413 (E_RNA) where: Base-Base interactions energy: -743.208 where: short stacking energy: -316.395 Base-Backbone interact. energy: 1.800 local terms energy: -325.909847 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -101.199 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1063.631087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.631087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.294578 (E_RNA) where: Base-Base interactions energy: -737.752 where: short stacking energy: -319.456 Base-Backbone interact. energy: -0.231 local terms energy: -326.310960 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -100.046 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1013.783573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.783573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.492508 (E_RNA) where: Base-Base interactions energy: -708.480 where: short stacking energy: -290.745 Base-Backbone interact. energy: -1.524 local terms energy: -304.488336 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -97.730 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -948.895114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.895114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.472107 (E_RNA) where: Base-Base interactions energy: -642.313 where: short stacking energy: -274.167 Base-Backbone interact. energy: -1.116 local terms energy: -307.042686 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -88.103 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -875.362821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.362821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.064738 (E_RNA) where: Base-Base interactions energy: -598.143 where: short stacking energy: -259.869 Base-Backbone interact. energy: -0.352 local terms energy: -277.569343 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -922.753936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.753936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.493401 (E_RNA) where: Base-Base interactions energy: -621.823 where: short stacking energy: -278.298 Base-Backbone interact. energy: -0.952 local terms energy: -300.718161 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -843.870827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.870827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.033871 (E_RNA) where: Base-Base interactions energy: -581.567 where: short stacking energy: -233.218 Base-Backbone interact. energy: -1.193 local terms energy: -263.273911 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -68.228 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -797.156994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.026430 (E_RNA) where: Base-Base interactions energy: -555.180 where: short stacking energy: -234.386 Base-Backbone interact. energy: 0.506 local terms energy: -244.352890 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -67.121 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -818.264934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.808285 (E_RNA) where: Base-Base interactions energy: -555.498 where: short stacking energy: -222.141 Base-Backbone interact. energy: 4.839 local terms energy: -269.149102 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -73.741 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1087.906468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.906468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.447106 (E_RNA) where: Base-Base interactions energy: -753.696 where: short stacking energy: -326.694 Base-Backbone interact. energy: 0.069 local terms energy: -334.820075 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -98.768 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1104.196549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.196549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.954272 (E_RNA) where: Base-Base interactions energy: -780.212 where: short stacking energy: -307.425 Base-Backbone interact. energy: 7.407 local terms energy: -332.149462 where: bonds (distance) C4'-P energy: -62.059 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -66.540 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -99.966 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1065.527473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.527473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.908600 (E_RNA) where: Base-Base interactions energy: -740.330 where: short stacking energy: -319.380 Base-Backbone interact. energy: -0.128 local terms energy: -326.451137 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -98.630 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1036.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.553073 (E_RNA) where: Base-Base interactions energy: -716.858 where: short stacking energy: -301.299 Base-Backbone interact. energy: -0.605 local terms energy: -320.089910 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -71.445 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -100.298 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -931.874097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.874097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.235697 (E_RNA) where: Base-Base interactions energy: -637.214 where: short stacking energy: -273.201 Base-Backbone interact. energy: 0.967 local terms energy: -297.988388 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -80.748 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -874.164270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.164270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.906683 (E_RNA) where: Base-Base interactions energy: -606.850 where: short stacking energy: -272.747 Base-Backbone interact. energy: -0.309 local terms energy: -267.747494 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -856.594515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.594515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.926363 (E_RNA) where: Base-Base interactions energy: -586.702 where: short stacking energy: -241.210 Base-Backbone interact. energy: -0.902 local terms energy: -270.322595 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -72.132 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -889.353905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.353905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.730812 (E_RNA) where: Base-Base interactions energy: -605.861 where: short stacking energy: -266.506 Base-Backbone interact. energy: 0.845 local terms energy: -285.715258 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -820.350566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.350566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.409588 (E_RNA) where: Base-Base interactions energy: -575.932 where: short stacking energy: -238.539 Base-Backbone interact. energy: -0.371 local terms energy: -247.106697 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -801.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.492808 (E_RNA) where: Base-Base interactions energy: -540.977 where: short stacking energy: -215.961 Base-Backbone interact. energy: 0.255 local terms energy: -262.771179 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1081.375612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.375612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.794348 (E_RNA) where: Base-Base interactions energy: -743.391 where: short stacking energy: -328.550 Base-Backbone interact. energy: -0.932 local terms energy: -337.472116 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -106.265 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1109.592969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.592969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.044073 (E_RNA) where: Base-Base interactions energy: -798.012 where: short stacking energy: -322.781 Base-Backbone interact. energy: -1.137 local terms energy: -310.894750 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -95.700 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1066.818003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.818003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.991692 (E_RNA) where: Base-Base interactions energy: -743.640 where: short stacking energy: -310.374 Base-Backbone interact. energy: -1.044 local terms energy: -322.307599 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -94.392 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1017.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.781078 (E_RNA) where: Base-Base interactions energy: -707.839 where: short stacking energy: -305.759 Base-Backbone interact. energy: -0.638 local terms energy: -309.304327 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -92.066 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -949.738699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.738699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.442036 (E_RNA) where: Base-Base interactions energy: -635.720 where: short stacking energy: -286.954 Base-Backbone interact. energy: -0.143 local terms energy: -315.578400 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -887.028549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.028549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.850514 (E_RNA) where: Base-Base interactions energy: -604.880 where: short stacking energy: -264.634 Base-Backbone interact. energy: -2.647 local terms energy: -281.323596 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -77.660 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -856.814081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.839396 (E_RNA) where: Base-Base interactions energy: -602.228 where: short stacking energy: -255.965 Base-Backbone interact. energy: 0.033 local terms energy: -255.644216 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -68.508 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -885.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.189365 (E_RNA) where: Base-Base interactions energy: -602.400 where: short stacking energy: -243.113 Base-Backbone interact. energy: -0.169 local terms energy: -284.620288 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -78.908 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -829.355930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.355930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.363809 (E_RNA) where: Base-Base interactions energy: -571.048 where: short stacking energy: -231.698 Base-Backbone interact. energy: -0.979 local terms energy: -259.337404 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -70.730 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -749.783558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.715161 (E_RNA) where: Base-Base interactions energy: -525.771 where: short stacking energy: -214.294 Base-Backbone interact. energy: -0.446 local terms energy: -224.498139 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -52.518 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1119.597465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.597465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.952529 (E_RNA) where: Base-Base interactions energy: -781.571 where: short stacking energy: -326.746 Base-Backbone interact. energy: 0.422 local terms energy: -338.803724 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -48.949 tors. eta vs tors. theta energy: -96.938 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1090.035630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.035630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.402372 (E_RNA) where: Base-Base interactions energy: -747.077 where: short stacking energy: -326.843 Base-Backbone interact. energy: -2.377 local terms energy: -341.947916 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -52.629 tors. eta vs tors. theta energy: -103.235 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: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1054.901139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.901139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.601346 (E_RNA) where: Base-Base interactions energy: -741.642 where: short stacking energy: -297.764 Base-Backbone interact. energy: -1.851 local terms energy: -312.107427 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -92.768 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1006.566054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.566054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.195465 (E_RNA) where: Base-Base interactions energy: -708.816 where: short stacking energy: -298.496 Base-Backbone interact. energy: -0.802 local terms energy: -297.576531 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -955.934960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.934960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.252922 (E_RNA) where: Base-Base interactions energy: -669.428 where: short stacking energy: -301.915 Base-Backbone interact. energy: -0.888 local terms energy: -285.937545 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -870.582246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.582246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.551214 (E_RNA) where: Base-Base interactions energy: -592.565 where: short stacking energy: -256.276 Base-Backbone interact. energy: -0.828 local terms energy: -278.157899 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -877.907417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.907417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.390990 (E_RNA) where: Base-Base interactions energy: -599.224 where: short stacking energy: -254.749 Base-Backbone interact. energy: -1.084 local terms energy: -279.083173 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -80.330 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -846.672558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.672558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.415824 (E_RNA) where: Base-Base interactions energy: -589.999 where: short stacking energy: -242.464 Base-Backbone interact. energy: -1.147 local terms energy: -256.269701 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -768.663985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.663985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.751878 (E_RNA) where: Base-Base interactions energy: -546.903 where: short stacking energy: -222.428 Base-Backbone interact. energy: 0.211 local terms energy: -228.059266 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -58.404 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -833.761593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.101776 (E_RNA) where: Base-Base interactions energy: -571.248 where: short stacking energy: -242.779 Base-Backbone interact. energy: 0.113 local terms energy: -265.966478 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1112.324430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.324430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.076888 (E_RNA) where: Base-Base interactions energy: -787.829 where: short stacking energy: -310.087 Base-Backbone interact. energy: -1.170 local terms energy: -324.077286 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -96.138 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1064.963843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.963843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.486438 (E_RNA) where: Base-Base interactions energy: -744.713 where: short stacking energy: -331.609 Base-Backbone interact. energy: -2.299 local terms energy: -318.473751 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -97.758 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1042.932112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.932112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.570383 (E_RNA) where: Base-Base interactions energy: -720.439 where: short stacking energy: -315.430 Base-Backbone interact. energy: 0.190 local terms energy: -323.321101 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -100.072 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1029.775148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.775148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.521162 (E_RNA) where: Base-Base interactions energy: -698.593 where: short stacking energy: -314.169 Base-Backbone interact. energy: -0.650 local terms energy: -331.278250 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -68.480 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -99.353 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -912.844671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.844671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.103963 (E_RNA) where: Base-Base interactions energy: -624.701 where: short stacking energy: -263.445 Base-Backbone interact. energy: 0.259 local terms energy: -289.662695 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -46.921 tors. eta vs tors. theta energy: -84.530 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -919.418802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.418802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.048767 (E_RNA) where: Base-Base interactions energy: -614.721 where: short stacking energy: -272.996 Base-Backbone interact. energy: -1.754 local terms energy: -303.573634 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -83.208 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -872.390486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.390486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.443971 (E_RNA) where: Base-Base interactions energy: -583.703 where: short stacking energy: -256.377 Base-Backbone interact. energy: -2.177 local terms energy: -287.563471 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -855.635161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.635161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.733470 (E_RNA) where: Base-Base interactions energy: -585.255 where: short stacking energy: -252.254 Base-Backbone interact. energy: -1.818 local terms energy: -270.660200 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -790.594263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.594263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.251670 (E_RNA) where: Base-Base interactions energy: -533.627 where: short stacking energy: -223.979 Base-Backbone interact. energy: -1.197 local terms energy: -261.428462 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -790.604658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.604658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.839682 (E_RNA) where: Base-Base interactions energy: -549.640 where: short stacking energy: -230.352 Base-Backbone interact. energy: -2.167 local terms energy: -241.032756 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1114.156454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.156454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.906915 (E_RNA) where: Base-Base interactions energy: -777.810 where: short stacking energy: -316.994 Base-Backbone interact. energy: -0.932 local terms energy: -336.165046 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -91.965 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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1067.601092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.601092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.915026 (E_RNA) where: Base-Base interactions energy: -747.486 where: short stacking energy: -321.108 Base-Backbone interact. energy: -1.394 local terms energy: -319.035080 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -100.162 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1028.032543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.032543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.884413 (E_RNA) where: Base-Base interactions energy: -702.037 where: short stacking energy: -307.739 Base-Backbone interact. energy: -1.214 local terms energy: -326.633253 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -96.658 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1005.970933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.970933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.761120 (E_RNA) where: Base-Base interactions energy: -682.796 where: short stacking energy: -296.862 Base-Backbone interact. energy: 0.022 local terms energy: -323.986836 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -101.088 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -963.709218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.709218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.314257 (E_RNA) where: Base-Base interactions energy: -669.176 where: short stacking energy: -277.497 Base-Backbone interact. energy: -1.538 local terms energy: -293.599940 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -93.898 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -898.181528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.181528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.364719 (E_RNA) where: Base-Base interactions energy: -621.840 where: short stacking energy: -269.591 Base-Backbone interact. energy: -0.838 local terms energy: -276.686886 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -84.344 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -867.076552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.076552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.741583 (E_RNA) where: Base-Base interactions energy: -603.050 where: short stacking energy: -254.870 Base-Backbone interact. energy: -1.585 local terms energy: -263.107229 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -859.894330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.894330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.133591 (E_RNA) where: Base-Base interactions energy: -583.600 where: short stacking energy: -243.772 Base-Backbone interact. energy: -2.132 local terms energy: -275.402085 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -64.496 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -811.606209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.606209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.730017 (E_RNA) where: Base-Base interactions energy: -558.480 where: short stacking energy: -245.755 Base-Backbone interact. energy: 0.972 local terms energy: -255.222902 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -766.708596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.708596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.404465 (E_RNA) where: Base-Base interactions energy: -531.419 where: short stacking energy: -226.612 Base-Backbone interact. energy: 0.462 local terms energy: -242.446996 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1117.182397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.182397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.641645 (E_RNA) where: Base-Base interactions energy: -805.970 where: short stacking energy: -329.157 Base-Backbone interact. energy: 0.674 local terms energy: -312.345053 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -92.781 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1085.071097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.071097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.379567 (E_RNA) where: Base-Base interactions energy: -756.011 where: short stacking energy: -335.780 Base-Backbone interact. energy: -0.196 local terms energy: -330.172065 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -103.779 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1054.611187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.611187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.545504 (E_RNA) where: Base-Base interactions energy: -717.206 where: short stacking energy: -312.435 Base-Backbone interact. energy: -1.802 local terms energy: -336.537132 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -98.291 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -991.857148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.857148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.389102 (E_RNA) where: Base-Base interactions energy: -701.615 where: short stacking energy: -315.289 Base-Backbone interact. energy: -0.234 local terms energy: -290.539897 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -95.535 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -932.308023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.308023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.268002 (E_RNA) where: Base-Base interactions energy: -645.464 where: short stacking energy: -279.779 Base-Backbone interact. energy: -0.362 local terms energy: -287.441243 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -83.044 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -915.275468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.275468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.563550 (E_RNA) where: Base-Base interactions energy: -622.166 where: short stacking energy: -274.770 Base-Backbone interact. energy: -1.466 local terms energy: -291.931004 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -871.579938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.579938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.344850 (E_RNA) where: Base-Base interactions energy: -591.108 where: short stacking energy: -258.462 Base-Backbone interact. energy: -0.840 local terms energy: -280.397336 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -843.410604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.410604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.943475 (E_RNA) where: Base-Base interactions energy: -574.335 where: short stacking energy: -241.315 Base-Backbone interact. energy: -1.380 local terms energy: -269.228404 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -71.427 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -813.584025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.584025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.201782 (E_RNA) where: Base-Base interactions energy: -547.663 where: short stacking energy: -230.034 Base-Backbone interact. energy: -0.279 local terms energy: -267.259822 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -69.973 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -804.982244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.982244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.940387 (E_RNA) where: Base-Base interactions energy: -547.769 where: short stacking energy: -223.612 Base-Backbone interact. energy: 0.630 local terms energy: -258.802132 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -67.542 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1121.228410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.228410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.101397 (E_RNA) where: Base-Base interactions energy: -802.493 where: short stacking energy: -321.965 Base-Backbone interact. energy: -0.456 local terms energy: -319.152265 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -95.532 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1091.150800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.150800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.945321 (E_RNA) where: Base-Base interactions energy: -757.173 where: short stacking energy: -309.182 Base-Backbone interact. energy: -1.299 local terms energy: -333.473270 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -99.757 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1054.723516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.723516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.607357 (E_RNA) where: Base-Base interactions energy: -728.353 where: short stacking energy: -326.523 Base-Backbone interact. energy: -0.363 local terms energy: -326.890780 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -68.854 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -103.134 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1029.884197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.884197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.906553 (E_RNA) where: Base-Base interactions energy: -729.121 where: short stacking energy: -307.911 Base-Backbone interact. energy: 1.287 local terms energy: -303.071745 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -97.407 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -931.020056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.020056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.301253 (E_RNA) where: Base-Base interactions energy: -648.694 where: short stacking energy: -279.381 Base-Backbone interact. energy: -1.120 local terms energy: -283.487783 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -901.768488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.768488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.548739 (E_RNA) where: Base-Base interactions energy: -614.771 where: short stacking energy: -263.631 Base-Backbone interact. energy: -0.538 local terms energy: -287.239374 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -880.453970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.453970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.185439 (E_RNA) where: Base-Base interactions energy: -603.143 where: short stacking energy: -261.077 Base-Backbone interact. energy: -2.752 local terms energy: -276.291325 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -855.760308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.760308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.965068 (E_RNA) where: Base-Base interactions energy: -592.014 where: short stacking energy: -245.775 Base-Backbone interact. energy: -1.897 local terms energy: -263.053601 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -75.398 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -819.470810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.470810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.054878 (E_RNA) where: Base-Base interactions energy: -578.551 where: short stacking energy: -243.192 Base-Backbone interact. energy: -0.714 local terms energy: -241.789564 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -70.768 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -797.848266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.848266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.988780 (E_RNA) where: Base-Base interactions energy: -556.724 where: short stacking energy: -224.470 Base-Backbone interact. energy: 4.049 local terms energy: -246.314372 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1119.947487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.947487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.714391 (E_RNA) where: Base-Base interactions energy: -780.883 where: short stacking energy: -319.615 Base-Backbone interact. energy: -0.442 local terms energy: -339.389478 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -96.054 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1077.793321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.793321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.747864 (E_RNA) where: Base-Base interactions energy: -740.632 where: short stacking energy: -333.013 Base-Backbone interact. energy: -1.737 local terms energy: -336.378487 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -104.853 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1042.743108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.743108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.468048 (E_RNA) where: Base-Base interactions energy: -719.512 where: short stacking energy: -315.750 Base-Backbone interact. energy: -1.476 local terms energy: -322.480188 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -98.927 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -981.995125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.995125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.611030 (E_RNA) where: Base-Base interactions energy: -679.690 where: short stacking energy: -265.648 Base-Backbone interact. energy: -1.001 local terms energy: -303.920165 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -70.069 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -87.587 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -921.478453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.478453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.351537 (E_RNA) where: Base-Base interactions energy: -624.964 where: short stacking energy: -271.561 Base-Backbone interact. energy: -0.641 local terms energy: -296.745808 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -85.493 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -901.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.241196 (E_RNA) where: Base-Base interactions energy: -638.598 where: short stacking energy: -259.695 Base-Backbone interact. energy: -0.147 local terms energy: -263.497023 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -852.979989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.979989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.573602 (E_RNA) where: Base-Base interactions energy: -576.170 where: short stacking energy: -258.642 Base-Backbone interact. energy: 0.678 local terms energy: -279.082079 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -869.757663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.757663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.392303 (E_RNA) where: Base-Base interactions energy: -596.987 where: short stacking energy: -261.690 Base-Backbone interact. energy: -0.306 local terms energy: -274.098953 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -815.457723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.457723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.904883 (E_RNA) where: Base-Base interactions energy: -558.848 where: short stacking energy: -231.835 Base-Backbone interact. energy: 0.024 local terms energy: -259.080989 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -69.338 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -782.248920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.248920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.209218 (E_RNA) where: Base-Base interactions energy: -547.641 where: short stacking energy: -229.914 Base-Backbone interact. energy: -0.435 local terms energy: -235.132913 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1118.611509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.611509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.293573 (E_RNA) where: Base-Base interactions energy: -802.909 where: short stacking energy: -320.098 Base-Backbone interact. energy: -0.962 local terms energy: -315.423501 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -67.237 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -97.962 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1069.616945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.616945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.034673 (E_RNA) where: Base-Base interactions energy: -737.441 where: short stacking energy: -318.420 Base-Backbone interact. energy: -0.598 local terms energy: -331.996412 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -99.021 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1035.957142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.957142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.271964 (E_RNA) where: Base-Base interactions energy: -719.947 where: short stacking energy: -327.636 Base-Backbone interact. energy: -1.595 local terms energy: -315.729273 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -94.340 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -987.038871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.038871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.265661 (E_RNA) where: Base-Base interactions energy: -680.572 where: short stacking energy: -312.382 Base-Backbone interact. energy: 2.553 local terms energy: -309.246720 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -90.322 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -940.695774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.695774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.796765 (E_RNA) where: Base-Base interactions energy: -640.955 where: short stacking energy: -268.485 Base-Backbone interact. energy: -0.886 local terms energy: -300.956020 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -75.662 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -893.483135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.483135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.085094 (E_RNA) where: Base-Base interactions energy: -607.542 where: short stacking energy: -270.764 Base-Backbone interact. energy: -0.254 local terms energy: -286.289501 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -85.190 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -868.934754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.934754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.552433 (E_RNA) where: Base-Base interactions energy: -596.178 where: short stacking energy: -262.196 Base-Backbone interact. energy: -0.742 local terms energy: -272.632683 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -855.606769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.606769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.118397 (E_RNA) where: Base-Base interactions energy: -593.263 where: short stacking energy: -246.519 Base-Backbone interact. energy: -2.481 local terms energy: -261.374415 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -76.284 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -818.403635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.403635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.227728 (E_RNA) where: Base-Base interactions energy: -572.894 where: short stacking energy: -226.408 Base-Backbone interact. energy: 0.835 local terms energy: -247.168533 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -66.666 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: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -804.679952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.679952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.542331 (E_RNA) where: Base-Base interactions energy: -539.925 where: short stacking energy: -234.855 Base-Backbone interact. energy: -0.552 local terms energy: -266.064960 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1098.654206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.654206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.377273 (E_RNA) where: Base-Base interactions energy: -762.178 where: short stacking energy: -318.827 Base-Backbone interact. energy: -0.987 local terms energy: -336.212195 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -97.841 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1064.944283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.944283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.449074 (E_RNA) where: Base-Base interactions energy: -753.216 where: short stacking energy: -325.416 Base-Backbone interact. energy: -1.569 local terms energy: -310.663345 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -98.776 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1034.986226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.986226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.246658 (E_RNA) where: Base-Base interactions energy: -695.845 where: short stacking energy: -301.761 Base-Backbone interact. energy: -1.450 local terms energy: -337.952146 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -70.755 flat angles P-C4'-P energy: -51.510 tors. eta vs tors. theta energy: -100.177 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -991.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.638032 (E_RNA) where: Base-Base interactions energy: -684.570 where: short stacking energy: -287.841 Base-Backbone interact. energy: -0.628 local terms energy: -306.439847 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -87.368 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -944.941595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.941595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.345619 (E_RNA) where: Base-Base interactions energy: -638.137 where: short stacking energy: -271.577 Base-Backbone interact. energy: 1.968 local terms energy: -309.177191 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -893.602192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.140485 (E_RNA) where: Base-Base interactions energy: -606.411 where: short stacking energy: -274.730 Base-Backbone interact. energy: -0.078 local terms energy: -288.652317 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -81.298 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -886.646827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.646827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.972738 (E_RNA) where: Base-Base interactions energy: -632.061 where: short stacking energy: -257.465 Base-Backbone interact. energy: -3.362 local terms energy: -252.549449 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -71.918 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -836.049757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.049757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.996448 (E_RNA) where: Base-Base interactions energy: -586.705 where: short stacking energy: -250.504 Base-Backbone interact. energy: 0.587 local terms energy: -250.878005 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -67.506 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -824.503369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.503369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.582994 (E_RNA) where: Base-Base interactions energy: -558.682 where: short stacking energy: -235.057 Base-Backbone interact. energy: -0.066 local terms energy: -266.835115 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -67.698 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -827.410556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.410556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.324652 (E_RNA) where: Base-Base interactions energy: -555.867 where: short stacking energy: -247.926 Base-Backbone interact. energy: -1.116 local terms energy: -272.341607 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1104.568815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.568815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.959422 (E_RNA) where: Base-Base interactions energy: -781.565 where: short stacking energy: -307.539 Base-Backbone interact. energy: -1.327 local terms energy: -322.067072 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -97.098 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1067.928971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.928971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.957524 (E_RNA) where: Base-Base interactions energy: -739.334 where: short stacking energy: -316.941 Base-Backbone interact. energy: -1.630 local terms energy: -327.994104 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -96.742 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1062.947709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.947709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.592547 (E_RNA) where: Base-Base interactions energy: -738.784 where: short stacking energy: -321.943 Base-Backbone interact. energy: -0.318 local terms energy: -324.490016 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -97.321 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -996.848563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.848563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.333829 (E_RNA) where: Base-Base interactions energy: -694.667 where: short stacking energy: -292.774 Base-Backbone interact. energy: -2.377 local terms energy: -300.290097 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -951.152590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.152590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.924322 (E_RNA) where: Base-Base interactions energy: -670.990 where: short stacking energy: -280.928 Base-Backbone interact. energy: -2.736 local terms energy: -278.198115 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -81.802 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -919.338215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.338215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.443579 (E_RNA) where: Base-Base interactions energy: -629.727 where: short stacking energy: -269.024 Base-Backbone interact. energy: -0.749 local terms energy: -289.967418 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -90.931 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -868.597362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.597362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.523306 (E_RNA) where: Base-Base interactions energy: -594.341 where: short stacking energy: -260.229 Base-Backbone interact. energy: -0.839 local terms energy: -274.343111 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -869.009596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.009596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.042085 (E_RNA) where: Base-Base interactions energy: -600.700 where: short stacking energy: -260.011 Base-Backbone interact. energy: -1.351 local terms energy: -268.990766 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -795.569822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.569822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.397547 (E_RNA) where: Base-Base interactions energy: -546.632 where: short stacking energy: -233.725 Base-Backbone interact. energy: 0.848 local terms energy: -251.614447 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -793.771054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.771054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.810054 (E_RNA) where: Base-Base interactions energy: -545.497 where: short stacking energy: -235.713 Base-Backbone interact. energy: -1.881 local terms energy: -247.432678 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -67.548 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1097.802795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.802795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.576167 (E_RNA) where: Base-Base interactions energy: -775.431 where: short stacking energy: -291.747 Base-Backbone interact. energy: -1.104 local terms energy: -322.040655 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -94.965 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1067.478853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.478853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.161337 (E_RNA) where: Base-Base interactions energy: -748.144 where: short stacking energy: -322.653 Base-Backbone interact. energy: -1.359 local terms energy: -318.657668 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -91.645 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1047.717782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.717782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.865351 (E_RNA) where: Base-Base interactions energy: -745.991 where: short stacking energy: -311.650 Base-Backbone interact. energy: -0.755 local terms energy: -302.119446 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -93.780 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -998.873037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.873037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.290356 (E_RNA) where: Base-Base interactions energy: -692.164 where: short stacking energy: -283.376 Base-Backbone interact. energy: -1.513 local terms energy: -305.613488 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -86.625 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -953.749380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.749380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.864122 (E_RNA) where: Base-Base interactions energy: -651.030 where: short stacking energy: -276.186 Base-Backbone interact. energy: -1.899 local terms energy: -301.935340 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -86.606 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -899.262163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.262163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.036955 (E_RNA) where: Base-Base interactions energy: -621.066 where: short stacking energy: -281.887 Base-Backbone interact. energy: -0.328 local terms energy: -279.642721 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -83.671 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -872.321705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.747925 (E_RNA) where: Base-Base interactions energy: -596.109 where: short stacking energy: -255.167 Base-Backbone interact. energy: -0.703 local terms energy: -276.935337 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -857.089771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.089771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.532854 (E_RNA) where: Base-Base interactions energy: -585.711 where: short stacking energy: -249.821 Base-Backbone interact. energy: 1.147 local terms energy: -272.969110 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -66.447 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -841.490061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.490061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.195499 (E_RNA) where: Base-Base interactions energy: -590.644 where: short stacking energy: -250.181 Base-Backbone interact. energy: -0.337 local terms energy: -252.213967 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -796.947400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.947400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.394398 (E_RNA) where: Base-Base interactions energy: -571.990 where: short stacking energy: -253.931 Base-Backbone interact. energy: 0.321 local terms energy: -227.726025 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1112.285484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.285484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.339085 (E_RNA) where: Base-Base interactions energy: -778.631 where: short stacking energy: -322.681 Base-Backbone interact. energy: -0.355 local terms energy: -334.352670 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -100.055 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1092.649575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.649575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.137751 (E_RNA) where: Base-Base interactions energy: -755.455 where: short stacking energy: -323.027 Base-Backbone interact. energy: 0.414 local terms energy: -338.096576 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -64.577 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -105.186 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -990.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.468959 (E_RNA) where: Base-Base interactions energy: -696.520 where: short stacking energy: -297.817 Base-Backbone interact. energy: 0.073 local terms energy: -294.022036 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -78.190 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1017.901312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.901312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.920598 (E_RNA) where: Base-Base interactions energy: -718.197 where: short stacking energy: -301.504 Base-Backbone interact. energy: 0.666 local terms energy: -301.389107 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -947.795220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.795220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.613857 (E_RNA) where: Base-Base interactions energy: -646.987 where: short stacking energy: -287.693 Base-Backbone interact. energy: -1.365 local terms energy: -300.261303 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -92.921 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -910.174057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.174057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.785411 (E_RNA) where: Base-Base interactions energy: -626.464 where: short stacking energy: -264.017 Base-Backbone interact. energy: -0.479 local terms energy: -284.843155 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -881.715797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.715797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.202970 (E_RNA) where: Base-Base interactions energy: -597.615 where: short stacking energy: -265.455 Base-Backbone interact. energy: -0.822 local terms energy: -285.765469 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -865.514213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.514213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.617820 (E_RNA) where: Base-Base interactions energy: -585.321 where: short stacking energy: -253.710 Base-Backbone interact. energy: -0.354 local terms energy: -280.942968 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -824.272688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.272688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.750019 (E_RNA) where: Base-Base interactions energy: -572.248 where: short stacking energy: -241.498 Base-Backbone interact. energy: -0.058 local terms energy: -253.443769 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -823.399783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.399783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.339389 (E_RNA) where: Base-Base interactions energy: -566.939 where: short stacking energy: -246.107 Base-Backbone interact. energy: -0.636 local terms energy: -257.764227 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. 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: -1118.812913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.812913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.363155 (E_RNA) where: Base-Base interactions energy: -769.901 where: short stacking energy: -331.363 Base-Backbone interact. energy: -0.794 local terms energy: -348.667848 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -55.120 tors. eta vs tors. theta energy: -98.197 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1066.390913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.390913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.703909 (E_RNA) where: Base-Base interactions energy: -741.113 where: short stacking energy: -322.537 Base-Backbone interact. energy: 2.118 local terms energy: -327.709731 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -97.239 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1001.670964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.670964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.822085 (E_RNA) where: Base-Base interactions energy: -674.864 where: short stacking energy: -283.097 Base-Backbone interact. energy: -1.999 local terms energy: -325.958903 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -86.545 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1013.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.815456 (E_RNA) where: Base-Base interactions energy: -701.046 where: short stacking energy: -285.077 Base-Backbone interact. energy: -0.121 local terms energy: -312.649117 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -90.545 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -942.941151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.941151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.130745 (E_RNA) where: Base-Base interactions energy: -630.026 where: short stacking energy: -278.947 Base-Backbone interact. energy: -2.551 local terms energy: -311.554069 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -89.731 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -947.149706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.149706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.156191 (E_RNA) where: Base-Base interactions energy: -655.611 where: short stacking energy: -292.003 Base-Backbone interact. energy: -1.276 local terms energy: -291.268828 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -884.914719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.914719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.814902 (E_RNA) where: Base-Base interactions energy: -609.712 where: short stacking energy: -255.388 Base-Backbone interact. energy: 2.592 local terms energy: -278.694289 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -835.531239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.531239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.521946 (E_RNA) where: Base-Base interactions energy: -570.663 where: short stacking energy: -235.809 Base-Backbone interact. energy: 0.961 local terms energy: -266.820458 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -72.328 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -858.125654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.125654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.394032 (E_RNA) where: Base-Base interactions energy: -597.205 where: short stacking energy: -243.234 Base-Backbone interact. energy: -0.530 local terms energy: -261.658930 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -835.678898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.678898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.817352 (E_RNA) where: Base-Base interactions energy: -597.864 where: short stacking energy: -256.709 Base-Backbone interact. energy: -0.728 local terms energy: -239.225097 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -71.917 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1113.869337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.869337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.102753 (E_RNA) where: Base-Base interactions energy: -789.290 where: short stacking energy: -321.839 Base-Backbone interact. energy: -0.265 local terms energy: -325.547468 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -53.535 tors. eta vs tors. theta energy: -95.471 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1083.495264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.495264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.158948 (E_RNA) where: Base-Base interactions energy: -746.896 where: short stacking energy: -330.644 Base-Backbone interact. energy: -1.554 local terms energy: -335.708802 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -100.864 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1023.078425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.078425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.597760 (E_RNA) where: Base-Base interactions energy: -695.378 where: short stacking energy: -290.840 Base-Backbone interact. energy: 2.495 local terms energy: -330.714501 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -95.830 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -985.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.344292 (E_RNA) where: Base-Base interactions energy: -674.126 where: short stacking energy: -280.746 Base-Backbone interact. energy: -1.852 local terms energy: -310.366285 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -86.872 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -940.288963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.288963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.924874 (E_RNA) where: Base-Base interactions energy: -641.240 where: short stacking energy: -289.757 Base-Backbone interact. energy: -1.151 local terms energy: -298.533985 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -93.483 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -916.113077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.113077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.957396 (E_RNA) where: Base-Base interactions energy: -640.971 where: short stacking energy: -264.997 Base-Backbone interact. energy: 5.504 local terms energy: -281.489720 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -78.091 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -902.742356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.742356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.758698 (E_RNA) where: Base-Base interactions energy: -625.767 where: short stacking energy: -265.909 Base-Backbone interact. energy: 1.476 local terms energy: -279.468202 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -75.906 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -833.898521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.898521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.493793 (E_RNA) where: Base-Base interactions energy: -570.286 where: short stacking energy: -242.439 Base-Backbone interact. energy: -0.616 local terms energy: -264.591706 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -56.733 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -827.859917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.859917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.421582 (E_RNA) where: Base-Base interactions energy: -562.654 where: short stacking energy: -236.835 Base-Backbone interact. energy: -0.012 local terms energy: -267.755457 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -786.905897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.905897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.383014 (E_RNA) where: Base-Base interactions energy: -558.519 where: short stacking energy: -247.465 Base-Backbone interact. energy: 1.251 local terms energy: -231.115047 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1119.438952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.438952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.401867 (E_RNA) where: Base-Base interactions energy: -778.659 where: short stacking energy: -323.036 Base-Backbone interact. energy: 0.210 local terms energy: -341.953028 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -99.928 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1058.162753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.162753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.407832 (E_RNA) where: Base-Base interactions energy: -735.081 where: short stacking energy: -306.943 Base-Backbone interact. energy: -0.586 local terms energy: -323.740162 where: bonds (distance) C4'-P energy: -62.514 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -90.954 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1061.002291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.002291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.546385 (E_RNA) where: Base-Base interactions energy: -767.617 where: short stacking energy: -319.287 Base-Backbone interact. energy: -0.632 local terms energy: -293.297146 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -96.776 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -988.364596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.364596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.622640 (E_RNA) where: Base-Base interactions energy: -678.629 where: short stacking energy: -289.049 Base-Backbone interact. energy: -1.277 local terms energy: -309.717023 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -67.832 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -940.038710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.038710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.434433 (E_RNA) where: Base-Base interactions energy: -649.392 where: short stacking energy: -276.049 Base-Backbone interact. energy: -0.299 local terms energy: -291.742919 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -85.672 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -914.071212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.071212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.672960 (E_RNA) where: Base-Base interactions energy: -626.120 where: short stacking energy: -279.020 Base-Backbone interact. energy: 0.459 local terms energy: -289.011967 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -79.962 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -921.685374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.685374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.005140 (E_RNA) where: Base-Base interactions energy: -647.719 where: short stacking energy: -285.538 Base-Backbone interact. energy: -0.748 local terms energy: -274.538089 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -82.287 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -827.714537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.714537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.351078 (E_RNA) where: Base-Base interactions energy: -568.861 where: short stacking energy: -239.026 Base-Backbone interact. energy: -1.773 local terms energy: -258.717270 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -860.135366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.135366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.975838 (E_RNA) where: Base-Base interactions energy: -592.364 where: short stacking energy: -249.407 Base-Backbone interact. energy: 0.522 local terms energy: -270.133643 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -81.128 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -799.142548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.142548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.413032 (E_RNA) where: Base-Base interactions energy: -541.376 where: short stacking energy: -215.059 Base-Backbone interact. energy: -0.841 local terms energy: -259.195680 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -71.486 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1092.450859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.450859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.108390 (E_RNA) where: Base-Base interactions energy: -763.116 where: short stacking energy: -312.435 Base-Backbone interact. energy: -0.926 local terms energy: -329.066559 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -61.660 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -96.875 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1075.274049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.274049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.129693 (E_RNA) where: Base-Base interactions energy: -751.047 where: short stacking energy: -309.985 Base-Backbone interact. energy: 1.231 local terms energy: -326.313940 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -90.955 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1067.214195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.214195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.733755 (E_RNA) where: Base-Base interactions energy: -755.625 where: short stacking energy: -312.621 Base-Backbone interact. energy: -0.592 local terms energy: -311.517416 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -63.445 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -96.468 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1003.367442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.367442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.018006 (E_RNA) where: Base-Base interactions energy: -680.281 where: short stacking energy: -265.423 Base-Backbone interact. energy: -0.637 local terms energy: -323.100672 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -86.408 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -920.193267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.193267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.939432 (E_RNA) where: Base-Base interactions energy: -625.059 where: short stacking energy: -266.221 Base-Backbone interact. energy: -0.353 local terms energy: -295.526874 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -82.064 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -896.928204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.928204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.221730 (E_RNA) where: Base-Base interactions energy: -614.788 where: short stacking energy: -253.268 Base-Backbone interact. energy: -1.833 local terms energy: -280.600963 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -872.003923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.003923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.842999 (E_RNA) where: Base-Base interactions energy: -618.117 where: short stacking energy: -255.328 Base-Backbone interact. energy: 0.021 local terms energy: -254.746971 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -876.057867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.057867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.241847 (E_RNA) where: Base-Base interactions energy: -600.864 where: short stacking energy: -260.721 Base-Backbone interact. energy: -1.930 local terms energy: -274.447979 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -77.834 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -803.414755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.414755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.592189 (E_RNA) where: Base-Base interactions energy: -556.239 where: short stacking energy: -234.953 Base-Backbone interact. energy: -0.594 local terms energy: -247.759254 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -67.303 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -805.244716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.182783 (E_RNA) where: Base-Base interactions energy: -553.075 where: short stacking energy: -227.210 Base-Backbone interact. energy: -1.595 local terms energy: -251.513342 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1096.025290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.025290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.672631 (E_RNA) where: Base-Base interactions energy: -757.875 where: short stacking energy: -319.561 Base-Backbone interact. energy: -0.624 local terms energy: -338.174400 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -70.293 flat angles P-C4'-P energy: -53.647 tors. eta vs tors. theta energy: -98.140 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1081.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.311217 (E_RNA) where: Base-Base interactions energy: -753.760 where: short stacking energy: -323.727 Base-Backbone interact. energy: -1.820 local terms energy: -326.731646 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -52.592 tors. eta vs tors. theta energy: -96.970 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1047.267157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.267157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.047153 (E_RNA) where: Base-Base interactions energy: -734.141 where: short stacking energy: -316.255 Base-Backbone interact. energy: -1.253 local terms energy: -312.653237 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -94.053 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -960.974834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.974834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.779575 (E_RNA) where: Base-Base interactions energy: -649.128 where: short stacking energy: -285.969 Base-Backbone interact. energy: -2.149 local terms energy: -310.502407 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -88.344 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -964.196408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.196408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.495569 (E_RNA) where: Base-Base interactions energy: -666.231 where: short stacking energy: -283.833 Base-Backbone interact. energy: -1.249 local terms energy: -298.015321 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -48.821 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -926.934800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.934800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.783864 (E_RNA) where: Base-Base interactions energy: -634.191 where: short stacking energy: -282.937 Base-Backbone interact. energy: 0.175 local terms energy: -293.767213 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -899.408109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.408109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.693329 (E_RNA) where: Base-Base interactions energy: -623.514 where: short stacking energy: -277.107 Base-Backbone interact. energy: -0.382 local terms energy: -276.797188 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -835.920082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.920082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.546342 (E_RNA) where: Base-Base interactions energy: -583.603 where: short stacking energy: -258.095 Base-Backbone interact. energy: 0.296 local terms energy: -255.239809 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -77.401 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -865.519372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.519372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.807016 (E_RNA) where: Base-Base interactions energy: -596.426 where: short stacking energy: -253.575 Base-Backbone interact. energy: -0.575 local terms energy: -270.805148 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -791.563898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.563898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.506735 (E_RNA) where: Base-Base interactions energy: -541.803 where: short stacking energy: -222.519 Base-Backbone interact. energy: -0.575 local terms energy: -251.129445 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1097.082408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.082408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.501872 (E_RNA) where: Base-Base interactions energy: -772.633 where: short stacking energy: -323.324 Base-Backbone interact. energy: -2.198 local terms energy: -322.671317 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -95.961 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1076.918468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.918468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.403686 (E_RNA) where: Base-Base interactions energy: -755.440 where: short stacking energy: -315.028 Base-Backbone interact. energy: -0.487 local terms energy: -321.477325 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -100.050 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1054.980694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.980694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.837927 (E_RNA) where: Base-Base interactions energy: -717.896 where: short stacking energy: -317.741 Base-Backbone interact. energy: -0.432 local terms energy: -337.510525 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -63.612 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -101.079 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -969.587451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.587451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.325694 (E_RNA) where: Base-Base interactions energy: -655.847 where: short stacking energy: -285.736 Base-Backbone interact. energy: 1.891 local terms energy: -316.369980 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -88.957 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -955.699152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.699152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.009188 (E_RNA) where: Base-Base interactions energy: -651.229 where: short stacking energy: -297.159 Base-Backbone interact. energy: -1.522 local terms energy: -304.258028 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -90.196 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -906.855915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.855915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.377191 (E_RNA) where: Base-Base interactions energy: -621.297 where: short stacking energy: -252.085 Base-Backbone interact. energy: -2.449 local terms energy: -284.631385 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -74.404 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -871.113778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.113778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.793080 (E_RNA) where: Base-Base interactions energy: -585.133 where: short stacking energy: -260.959 Base-Backbone interact. energy: 2.315 local terms energy: -288.975081 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -79.506 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -840.538810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.538810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.245014 (E_RNA) where: Base-Base interactions energy: -564.065 where: short stacking energy: -235.969 Base-Backbone interact. energy: -0.434 local terms energy: -276.745841 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -75.545 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -822.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.654802 (E_RNA) where: Base-Base interactions energy: -577.563 where: short stacking energy: -234.157 Base-Backbone interact. energy: -0.992 local terms energy: -245.100052 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -785.584710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.584710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.671606 (E_RNA) where: Base-Base interactions energy: -544.174 where: short stacking energy: -235.514 Base-Backbone interact. energy: -0.448 local terms energy: -242.049241 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1086.932544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.932544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.761745 (E_RNA) where: Base-Base interactions energy: -740.813 where: short stacking energy: -316.208 Base-Backbone interact. energy: -2.991 local terms energy: -344.958034 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -97.556 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: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1048.021084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.021084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.147828 (E_RNA) where: Base-Base interactions energy: -723.798 where: short stacking energy: -313.011 Base-Backbone interact. energy: -1.959 local terms energy: -323.391041 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -71.020 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -95.758 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1038.448282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.448282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.132449 (E_RNA) where: Base-Base interactions energy: -731.224 where: short stacking energy: -313.924 Base-Backbone interact. energy: -1.088 local terms energy: -306.820926 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -94.092 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -956.564775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.564775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.271542 (E_RNA) where: Base-Base interactions energy: -654.154 where: short stacking energy: -278.813 Base-Backbone interact. energy: -1.431 local terms energy: -301.686141 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -92.712 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -953.169375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.169375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.141028 (E_RNA) where: Base-Base interactions energy: -671.639 where: short stacking energy: -293.354 Base-Backbone interact. energy: -1.548 local terms energy: -281.954249 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -86.648 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -917.643495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.643495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.864955 (E_RNA) where: Base-Base interactions energy: -630.295 where: short stacking energy: -270.857 Base-Backbone interact. energy: -0.649 local terms energy: -287.920998 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -866.442911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.442911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.671418 (E_RNA) where: Base-Base interactions energy: -598.049 where: short stacking energy: -271.126 Base-Backbone interact. energy: -0.944 local terms energy: -269.678921 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -68.483 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -70.534 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -858.470756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.470756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.351143 (E_RNA) where: Base-Base interactions energy: -587.087 where: short stacking energy: -255.869 Base-Backbone interact. energy: -0.066 local terms energy: -272.197716 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -820.257804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.257804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.171553 (E_RNA) where: Base-Base interactions energy: -569.070 where: short stacking energy: -245.243 Base-Backbone interact. energy: -0.890 local terms energy: -251.211165 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -69.393 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -770.735913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.735913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.784985 (E_RNA) where: Base-Base interactions energy: -527.184 where: short stacking energy: -228.768 Base-Backbone interact. energy: -0.974 local terms energy: -246.626386 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -64.775 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1112.022675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.022675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.615514 (E_RNA) where: Base-Base interactions energy: -773.248 where: short stacking energy: -314.483 Base-Backbone interact. energy: -0.847 local terms energy: -339.521001 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -98.073 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1049.083194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.083194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.413674 (E_RNA) where: Base-Base interactions energy: -724.926 where: short stacking energy: -317.276 Base-Backbone interact. energy: -0.655 local terms energy: -323.832566 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1059.964337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.964337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.684853 (E_RNA) where: Base-Base interactions energy: -739.261 where: short stacking energy: -325.717 Base-Backbone interact. energy: -2.566 local terms energy: -318.858064 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -50.781 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -971.865252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.865252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.268641 (E_RNA) where: Base-Base interactions energy: -657.962 where: short stacking energy: -278.440 Base-Backbone interact. energy: -1.370 local terms energy: -312.937206 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -86.444 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -965.531471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.531471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.230441 (E_RNA) where: Base-Base interactions energy: -665.704 where: short stacking energy: -275.776 Base-Backbone interact. energy: 0.611 local terms energy: -301.136816 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -95.242 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -920.930984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.930984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.143927 (E_RNA) where: Base-Base interactions energy: -632.286 where: short stacking energy: -266.688 Base-Backbone interact. energy: -1.065 local terms energy: -288.792959 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -886.944181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.944181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.975490 (E_RNA) where: Base-Base interactions energy: -604.205 where: short stacking energy: -263.258 Base-Backbone interact. energy: -2.568 local terms energy: -281.202364 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -84.020 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -850.304029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.304029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.845757 (E_RNA) where: Base-Base interactions energy: -594.630 where: short stacking energy: -249.178 Base-Backbone interact. energy: 2.077 local terms energy: -258.292765 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -818.289210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.289210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.036482 (E_RNA) where: Base-Base interactions energy: -566.065 where: short stacking energy: -249.710 Base-Backbone interact. energy: 0.255 local terms energy: -253.226868 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -806.375129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.375129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.422427 (E_RNA) where: Base-Base interactions energy: -541.954 where: short stacking energy: -231.707 Base-Backbone interact. energy: -1.657 local terms energy: -264.811810 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1093.301408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.301408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.851855 (E_RNA) where: Base-Base interactions energy: -758.784 where: short stacking energy: -308.239 Base-Backbone interact. energy: -0.028 local terms energy: -335.039584 where: bonds (distance) C4'-P energy: -63.825 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -96.831 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1087.990822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.990822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.819279 (E_RNA) where: Base-Base interactions energy: -749.580 where: short stacking energy: -330.158 Base-Backbone interact. energy: -1.083 local terms energy: -338.156870 where: bonds (distance) C4'-P energy: -64.067 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -99.901 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1053.005665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.005665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.897961 (E_RNA) where: Base-Base interactions energy: -738.730 where: short stacking energy: -316.508 Base-Backbone interact. energy: -0.536 local terms energy: -314.631529 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -97.831 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -978.450699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.450699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.861355 (E_RNA) where: Base-Base interactions energy: -705.664 where: short stacking energy: -295.509 Base-Backbone interact. energy: -0.892 local terms energy: -272.305244 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -83.342 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -952.664175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.664175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.445929 (E_RNA) where: Base-Base interactions energy: -674.969 where: short stacking energy: -287.507 Base-Backbone interact. energy: -1.082 local terms energy: -278.394864 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -83.884 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -904.465110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.465110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.886892 (E_RNA) where: Base-Base interactions energy: -605.509 where: short stacking energy: -258.758 Base-Backbone interact. energy: -1.607 local terms energy: -298.771189 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -80.246 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -880.408244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.408244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.491715 (E_RNA) where: Base-Base interactions energy: -607.898 where: short stacking energy: -255.614 Base-Backbone interact. energy: -1.004 local terms energy: -272.588883 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -85.560 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -845.937382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.937382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.088668 (E_RNA) where: Base-Base interactions energy: -578.281 where: short stacking energy: -250.103 Base-Backbone interact. energy: -0.401 local terms energy: -268.406220 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -834.350331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.350331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.675824 (E_RNA) where: Base-Base interactions energy: -567.936 where: short stacking energy: -234.528 Base-Backbone interact. energy: 0.088 local terms energy: -267.827985 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -75.231 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -799.358700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.358700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.769941 (E_RNA) where: Base-Base interactions energy: -539.525 where: short stacking energy: -228.684 Base-Backbone interact. energy: -1.495 local terms energy: -259.749499 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -62.873 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1101.525103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.525103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.155144 (E_RNA) where: Base-Base interactions energy: -768.549 where: short stacking energy: -327.880 Base-Backbone interact. energy: -1.294 local terms energy: -332.312803 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -95.806 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1086.778777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.778777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.048742 (E_RNA) where: Base-Base interactions energy: -747.467 where: short stacking energy: -314.789 Base-Backbone interact. energy: 2.455 local terms energy: -343.036206 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -75.226 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -97.872 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1062.275106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.275106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.934456 (E_RNA) where: Base-Base interactions energy: -732.481 where: short stacking energy: -323.255 Base-Backbone interact. energy: -1.462 local terms energy: -328.990746 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -102.372 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -966.359744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.359744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.222445 (E_RNA) where: Base-Base interactions energy: -664.432 where: short stacking energy: -302.350 Base-Backbone interact. energy: -1.332 local terms energy: -301.457974 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -86.070 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -952.216805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.216805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.275463 (E_RNA) where: Base-Base interactions energy: -672.748 where: short stacking energy: -268.360 Base-Backbone interact. energy: -0.172 local terms energy: -280.355419 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -892.499459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.499459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.314624 (E_RNA) where: Base-Base interactions energy: -602.462 where: short stacking energy: -252.866 Base-Backbone interact. energy: -0.920 local terms energy: -289.932430 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -896.062946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.062946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.336401 (E_RNA) where: Base-Base interactions energy: -625.253 where: short stacking energy: -250.454 Base-Backbone interact. energy: -1.109 local terms energy: -270.974561 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -836.969658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.969658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.995244 (E_RNA) where: Base-Base interactions energy: -596.014 where: short stacking energy: -247.152 Base-Backbone interact. energy: 0.344 local terms energy: -243.325393 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -804.754303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.754303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.508801 (E_RNA) where: Base-Base interactions energy: -554.766 where: short stacking energy: -230.429 Base-Backbone interact. energy: 1.511 local terms energy: -253.253574 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -796.301697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.301697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.968134 (E_RNA) where: Base-Base interactions energy: -547.271 where: short stacking energy: -221.561 Base-Backbone interact. energy: -0.892 local terms energy: -249.805511 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1091.004023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.004023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.792089 (E_RNA) where: Base-Base interactions energy: -751.134 where: short stacking energy: -324.003 Base-Backbone interact. energy: -0.842 local terms energy: -339.816493 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -99.733 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1071.559721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.559721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.877471 (E_RNA) where: Base-Base interactions energy: -741.934 where: short stacking energy: -316.032 Base-Backbone interact. energy: -3.226 local terms energy: -326.717204 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -98.695 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1036.248183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.248183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.305233 (E_RNA) where: Base-Base interactions energy: -727.369 where: short stacking energy: -295.892 Base-Backbone interact. energy: 0.184 local terms energy: -310.120418 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -88.999 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -996.485674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.485674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.833405 (E_RNA) where: Base-Base interactions energy: -680.772 where: short stacking energy: -292.488 Base-Backbone interact. energy: -0.739 local terms energy: -315.322392 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -948.099483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.099483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.208863 (E_RNA) where: Base-Base interactions energy: -629.625 where: short stacking energy: -281.285 Base-Backbone interact. energy: -0.981 local terms energy: -318.602787 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -93.707 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -941.135422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.135422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.900426 (E_RNA) where: Base-Base interactions energy: -657.347 where: short stacking energy: -294.164 Base-Backbone interact. energy: -0.858 local terms energy: -284.695368 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -64.969 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -87.114 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: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -907.253434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.253434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.252511 (E_RNA) where: Base-Base interactions energy: -596.746 where: short stacking energy: -256.379 Base-Backbone interact. energy: -0.155 local terms energy: -311.351351 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -87.492 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -866.397748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.397748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.790400 (E_RNA) where: Base-Base interactions energy: -599.852 where: short stacking energy: -268.262 Base-Backbone interact. energy: -0.919 local terms energy: -267.020006 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -88.139 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -807.064686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.064686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.086982 (E_RNA) where: Base-Base interactions energy: -570.883 where: short stacking energy: -235.769 Base-Backbone interact. energy: -1.742 local terms energy: -235.462011 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -67.076 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -804.815366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.815366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.466823 (E_RNA) where: Base-Base interactions energy: -558.843 where: short stacking energy: -230.426 Base-Backbone interact. energy: -1.289 local terms energy: -246.334261 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1087.411769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.411769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.034209 (E_RNA) where: Base-Base interactions energy: -756.946 where: short stacking energy: -327.314 Base-Backbone interact. energy: -0.539 local terms energy: -330.548958 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -96.744 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1065.129963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.129963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.687670 (E_RNA) where: Base-Base interactions energy: -755.032 where: short stacking energy: -309.204 Base-Backbone interact. energy: -0.423 local terms energy: -310.232623 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1052.835094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.835094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.784566 (E_RNA) where: Base-Base interactions energy: -733.445 where: short stacking energy: -308.154 Base-Backbone interact. energy: -1.174 local terms energy: -319.166295 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -94.108 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -998.493190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.493190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.589169 (E_RNA) where: Base-Base interactions energy: -698.563 where: short stacking energy: -288.754 Base-Backbone interact. energy: -0.869 local terms energy: -300.157496 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -83.835 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -963.899920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.899920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.617288 (E_RNA) where: Base-Base interactions energy: -668.542 where: short stacking energy: -277.391 Base-Backbone interact. energy: -2.183 local terms energy: -293.892431 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -965.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.843864 (E_RNA) where: Base-Base interactions energy: -662.223 where: short stacking energy: -290.523 Base-Backbone interact. energy: -2.206 local terms energy: -301.415380 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -908.218058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.218058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.063933 (E_RNA) where: Base-Base interactions energy: -616.095 where: short stacking energy: -270.427 Base-Backbone interact. energy: -0.069 local terms energy: -292.899362 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -82.732 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -850.152275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.152275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.161864 (E_RNA) where: Base-Base interactions energy: -570.028 where: short stacking energy: -231.495 Base-Backbone interact. energy: -0.549 local terms energy: -280.584432 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -70.056 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -820.238696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.238696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.031159 (E_RNA) where: Base-Base interactions energy: -590.590 where: short stacking energy: -254.274 Base-Backbone interact. energy: 4.171 local terms energy: -234.612220 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -66.246 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -800.985097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.985097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.700591 (E_RNA) where: Base-Base interactions energy: -587.781 where: short stacking energy: -236.651 Base-Backbone interact. energy: -0.965 local terms energy: -213.954987 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -66.335 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: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1079.427790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.427790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.292241 (E_RNA) where: Base-Base interactions energy: -753.272 where: short stacking energy: -327.028 Base-Backbone interact. energy: -0.329 local terms energy: -326.691251 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -104.627 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1086.073921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.073921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.552657 (E_RNA) where: Base-Base interactions energy: -760.644 where: short stacking energy: -317.166 Base-Backbone interact. energy: -0.031 local terms energy: -325.877857 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -97.728 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1043.750888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.750888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.426209 (E_RNA) where: Base-Base interactions energy: -719.233 where: short stacking energy: -321.128 Base-Backbone interact. energy: -0.273 local terms energy: -324.920330 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -103.263 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -977.703617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.703617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.962802 (E_RNA) where: Base-Base interactions energy: -695.567 where: short stacking energy: -304.692 Base-Backbone interact. energy: -0.973 local terms energy: -282.422838 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -91.724 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -943.184491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.184491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.771104 (E_RNA) where: Base-Base interactions energy: -642.488 where: short stacking energy: -272.361 Base-Backbone interact. energy: -1.154 local terms energy: -300.128864 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -76.987 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -958.930580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.930580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.292815 (E_RNA) where: Base-Base interactions energy: -666.503 where: short stacking energy: -295.852 Base-Backbone interact. energy: -0.829 local terms energy: -292.960674 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -91.359 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -885.912732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.912732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.267373 (E_RNA) where: Base-Base interactions energy: -602.092 where: short stacking energy: -261.087 Base-Backbone interact. energy: -0.409 local terms energy: -284.767109 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -851.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.317797 (E_RNA) where: Base-Base interactions energy: -593.560 where: short stacking energy: -258.253 Base-Backbone interact. energy: -0.197 local terms energy: -259.560602 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -825.893043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.893043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.802712 (E_RNA) where: Base-Base interactions energy: -595.439 where: short stacking energy: -248.515 Base-Backbone interact. energy: -0.133 local terms energy: -231.230770 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -70.838 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: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -805.946081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.946081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.810652 (E_RNA) where: Base-Base interactions energy: -544.859 where: short stacking energy: -236.119 Base-Backbone interact. energy: -0.320 local terms energy: -261.631208 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1080.007245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.007245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.271176 (E_RNA) where: Base-Base interactions energy: -738.032 where: short stacking energy: -304.737 Base-Backbone interact. energy: -2.424 local terms energy: -339.815871 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -63.536 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1072.458627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.458627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.786791 (E_RNA) where: Base-Base interactions energy: -743.479 where: short stacking energy: -311.562 Base-Backbone interact. energy: -1.651 local terms energy: -327.656312 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -95.610 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1064.668549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.668549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.113619 (E_RNA) where: Base-Base interactions energy: -738.605 where: short stacking energy: -309.297 Base-Backbone interact. energy: -2.105 local terms energy: -324.402968 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -97.357 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -969.489932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.489932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.194850 (E_RNA) where: Base-Base interactions energy: -667.050 where: short stacking energy: -279.760 Base-Backbone interact. energy: -2.293 local terms energy: -300.851880 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -976.976667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.976667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.744659 (E_RNA) where: Base-Base interactions energy: -658.220 where: short stacking energy: -283.339 Base-Backbone interact. energy: -0.302 local terms energy: -319.222599 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -88.719 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -897.738186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.738186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.543377 (E_RNA) where: Base-Base interactions energy: -613.142 where: short stacking energy: -261.561 Base-Backbone interact. energy: -0.762 local terms energy: -284.639437 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -909.670481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.670481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.557299 (E_RNA) where: Base-Base interactions energy: -618.445 where: short stacking energy: -261.335 Base-Backbone interact. energy: -0.659 local terms energy: -291.452946 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -82.832 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -889.350290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.350290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.438027 (E_RNA) where: Base-Base interactions energy: -607.142 where: short stacking energy: -262.223 Base-Backbone interact. energy: 3.998 local terms energy: -287.293331 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -811.547245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.547245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.576709 (E_RNA) where: Base-Base interactions energy: -560.646 where: short stacking energy: -234.324 Base-Backbone interact. energy: -0.062 local terms energy: -251.868988 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -794.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.605748 (E_RNA) where: Base-Base interactions energy: -561.396 where: short stacking energy: -223.396 Base-Backbone interact. energy: -0.062 local terms energy: -235.147307 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1078.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.817416 (E_RNA) where: Base-Base interactions energy: -740.887 where: short stacking energy: -316.337 Base-Backbone interact. energy: -1.721 local terms energy: -337.209587 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -54.621 tors. eta vs tors. theta energy: -92.350 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1087.521034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.521034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.339886 (E_RNA) where: Base-Base interactions energy: -746.895 where: short stacking energy: -318.899 Base-Backbone interact. energy: -2.104 local terms energy: -339.340474 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -99.603 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1061.739846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.739846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.923017 (E_RNA) where: Base-Base interactions energy: -744.752 where: short stacking energy: -302.248 Base-Backbone interact. energy: -0.454 local terms energy: -317.717001 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -91.580 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -968.830257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.830257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.626080 (E_RNA) where: Base-Base interactions energy: -661.205 where: short stacking energy: -283.343 Base-Backbone interact. energy: 0.442 local terms energy: -308.862572 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -87.072 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -962.630248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.630248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.282601 (E_RNA) where: Base-Base interactions energy: -661.717 where: short stacking energy: -267.704 Base-Backbone interact. energy: -0.312 local terms energy: -301.253854 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -899.274624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.274624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.264851 (E_RNA) where: Base-Base interactions energy: -616.487 where: short stacking energy: -259.241 Base-Backbone interact. energy: -0.886 local terms energy: -282.891645 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -83.328 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -886.907288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.907288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.726418 (E_RNA) where: Base-Base interactions energy: -621.047 where: short stacking energy: -258.403 Base-Backbone interact. energy: 0.140 local terms energy: -266.819847 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -865.198508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.198508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.063383 (E_RNA) where: Base-Base interactions energy: -602.590 where: short stacking energy: -249.096 Base-Backbone interact. energy: -2.098 local terms energy: -261.375185 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -73.977 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -826.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.255730 (E_RNA) where: Base-Base interactions energy: -550.927 where: short stacking energy: -235.959 Base-Backbone interact. energy: 1.164 local terms energy: -279.493216 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -81.917 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -744.460592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.460592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.274480 (E_RNA) where: Base-Base interactions energy: -504.347 where: short stacking energy: -212.203 Base-Backbone interact. energy: -1.056 local terms energy: -243.872137 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1103.353379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.353379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.561914 (E_RNA) where: Base-Base interactions energy: -772.691 where: short stacking energy: -316.631 Base-Backbone interact. energy: -1.795 local terms energy: -329.075781 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -68.822 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -94.973 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1078.863488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.863488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.715459 (E_RNA) where: Base-Base interactions energy: -747.998 where: short stacking energy: -323.851 Base-Backbone interact. energy: -1.210 local terms energy: -330.507725 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -98.331 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -986.809466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.809466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.492345 (E_RNA) where: Base-Base interactions energy: -667.385 where: short stacking energy: -292.102 Base-Backbone interact. energy: -0.483 local terms energy: -319.624421 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -91.129 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1006.422584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.422584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.387815 (E_RNA) where: Base-Base interactions energy: -688.585 where: short stacking energy: -311.608 Base-Backbone interact. energy: -0.787 local terms energy: -318.015067 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -93.126 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: 176 Temperature: 1.100000 Total energy: -966.410650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.410650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.337088 (E_RNA) where: Base-Base interactions energy: -643.445 where: short stacking energy: -280.830 Base-Backbone interact. energy: -1.561 local terms energy: -322.331022 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -866.247377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.247377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.838190 (E_RNA) where: Base-Base interactions energy: -578.144 where: short stacking energy: -248.126 Base-Backbone interact. energy: -1.538 local terms energy: -287.156414 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -834.894565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.894565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.923196 (E_RNA) where: Base-Base interactions energy: -587.769 where: short stacking energy: -239.679 Base-Backbone interact. energy: 0.362 local terms energy: -250.516293 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -858.671339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.671339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.111054 (E_RNA) where: Base-Base interactions energy: -580.020 where: short stacking energy: -254.419 Base-Backbone interact. energy: 1.459 local terms energy: -280.550401 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -822.223566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.223566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.743550 (E_RNA) where: Base-Base interactions energy: -575.701 where: short stacking energy: -238.213 Base-Backbone interact. energy: -0.227 local terms energy: -247.815842 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -798.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.851130 (E_RNA) where: Base-Base interactions energy: -552.687 where: short stacking energy: -248.817 Base-Backbone interact. energy: -1.166 local terms energy: -246.998370 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -77.917 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1101.278266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.852949 (E_RNA) where: Base-Base interactions energy: -759.749 where: short stacking energy: -320.392 Base-Backbone interact. energy: 0.230 local terms energy: -342.334068 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -52.063 tors. eta vs tors. theta energy: -101.199 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1071.186321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.186321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.859516 (E_RNA) where: Base-Base interactions energy: -733.878 where: short stacking energy: -318.668 Base-Backbone interact. energy: -0.561 local terms energy: -337.420272 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -102.315 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -985.847511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.847511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.691542 (E_RNA) where: Base-Base interactions energy: -685.646 where: short stacking energy: -284.883 Base-Backbone interact. energy: 1.650 local terms energy: -303.695250 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -84.584 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1013.130285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.130285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.725978 (E_RNA) where: Base-Base interactions energy: -703.192 where: short stacking energy: -301.018 Base-Backbone interact. energy: -0.621 local terms energy: -309.912912 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -97.212 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -932.904972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.904972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.736586 (E_RNA) where: Base-Base interactions energy: -655.765 where: short stacking energy: -282.793 Base-Backbone interact. energy: -1.615 local terms energy: -276.356866 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -81.888 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -879.652830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.652830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.838792 (E_RNA) where: Base-Base interactions energy: -597.329 where: short stacking energy: -254.652 Base-Backbone interact. energy: -1.170 local terms energy: -283.339774 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -853.624842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.624842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.444514 (E_RNA) where: Base-Base interactions energy: -584.430 where: short stacking energy: -264.827 Base-Backbone interact. energy: 1.521 local terms energy: -272.535515 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -853.852880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.852880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.635758 (E_RNA) where: Base-Base interactions energy: -593.414 where: short stacking energy: -246.229 Base-Backbone interact. energy: -0.780 local terms energy: -260.441985 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -74.564 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -822.505342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.505342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.138725 (E_RNA) where: Base-Base interactions energy: -570.765 where: short stacking energy: -240.621 Base-Backbone interact. energy: -1.378 local terms energy: -250.995176 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -787.812754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.812754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.293458 (E_RNA) where: Base-Base interactions energy: -551.035 where: short stacking energy: -227.259 Base-Backbone interact. energy: -0.066 local terms energy: -238.192341 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -64.224 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1101.359346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.359346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.993846 (E_RNA) where: Base-Base interactions energy: -758.158 where: short stacking energy: -333.074 Base-Backbone interact. energy: -1.310 local terms energy: -342.525370 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -100.933 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1075.778370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.778370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.232580 (E_RNA) where: Base-Base interactions energy: -739.081 where: short stacking energy: -309.207 Base-Backbone interact. energy: -2.107 local terms energy: -335.043662 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -94.549 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1045.182007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.182007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.686897 (E_RNA) where: Base-Base interactions energy: -735.686 where: short stacking energy: -304.339 Base-Backbone interact. energy: -0.841 local terms energy: -309.159928 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -94.284 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1007.965115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.965115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.330240 (E_RNA) where: Base-Base interactions energy: -699.462 where: short stacking energy: -298.251 Base-Backbone interact. energy: -0.489 local terms energy: -314.378815 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -69.202 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -93.906 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. 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: -927.077071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.077071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.740554 (E_RNA) where: Base-Base interactions energy: -648.712 where: short stacking energy: -275.940 Base-Backbone interact. energy: 1.057 local terms energy: -280.084767 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -897.806620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.806620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.210004 (E_RNA) where: Base-Base interactions energy: -612.591 where: short stacking energy: -251.966 Base-Backbone interact. energy: -0.309 local terms energy: -286.310344 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -86.250 Dist. restrs. and SS energy: 1.403 (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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -875.522904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.522904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.580767 (E_RNA) where: Base-Base interactions energy: -598.397 where: short stacking energy: -269.701 Base-Backbone interact. energy: -1.084 local terms energy: -279.099694 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -839.586778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.586778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.681220 (E_RNA) where: Base-Base interactions energy: -589.120 where: short stacking energy: -256.867 Base-Backbone interact. energy: 2.913 local terms energy: -254.474338 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -816.106212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.106212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.696998 (E_RNA) where: Base-Base interactions energy: -573.352 where: short stacking energy: -237.774 Base-Backbone interact. energy: -0.337 local terms energy: -243.007628 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -820.978363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.978363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.934263 (E_RNA) where: Base-Base interactions energy: -552.492 where: short stacking energy: -224.230 Base-Backbone interact. energy: -1.437 local terms energy: -268.005070 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1099.104006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.104006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.827478 (E_RNA) where: Base-Base interactions energy: -749.014 where: short stacking energy: -331.688 Base-Backbone interact. energy: -2.162 local terms energy: -348.651699 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1069.460327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.460327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.584511 (E_RNA) where: Base-Base interactions energy: -742.553 where: short stacking energy: -311.880 Base-Backbone interact. energy: 0.255 local terms energy: -328.286507 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -98.687 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1050.284286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.284286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.773644 (E_RNA) where: Base-Base interactions energy: -732.361 where: short stacking energy: -300.022 Base-Backbone interact. energy: -0.726 local terms energy: -317.687520 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -96.897 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -948.140554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.140554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.428128 (E_RNA) where: Base-Base interactions energy: -639.171 where: short stacking energy: -274.523 Base-Backbone interact. energy: -2.036 local terms energy: -308.220414 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -941.339206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.339206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.312098 (E_RNA) where: Base-Base interactions energy: -642.979 where: short stacking energy: -264.884 Base-Backbone interact. energy: -0.243 local terms energy: -301.090337 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -84.477 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -931.886464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.886464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.732544 (E_RNA) where: Base-Base interactions energy: -653.127 where: short stacking energy: -290.141 Base-Backbone interact. energy: -0.379 local terms energy: -279.226839 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -873.011185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.011185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.246706 (E_RNA) where: Base-Base interactions energy: -590.950 where: short stacking energy: -244.322 Base-Backbone interact. energy: 2.675 local terms energy: -285.971300 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -73.332 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -879.295312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.295312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.257938 (E_RNA) where: Base-Base interactions energy: -616.173 where: short stacking energy: -263.379 Base-Backbone interact. energy: -0.334 local terms energy: -263.751110 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -82.884 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -808.215336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.215336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.247099 (E_RNA) where: Base-Base interactions energy: -556.447 where: short stacking energy: -230.593 Base-Backbone interact. energy: -0.782 local terms energy: -252.018213 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -812.281525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.281525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.416063 (E_RNA) where: Base-Base interactions energy: -549.507 where: short stacking energy: -230.741 Base-Backbone interact. energy: -1.424 local terms energy: -262.485534 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -68.279 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1091.744009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.744009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.531423 (E_RNA) where: Base-Base interactions energy: -764.071 where: short stacking energy: -329.717 Base-Backbone interact. energy: -1.247 local terms energy: -327.214098 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -99.506 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1070.810881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.810881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.383323 (E_RNA) where: Base-Base interactions energy: -740.137 where: short stacking energy: -293.691 Base-Backbone interact. energy: -1.725 local terms energy: -329.521104 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1082.017317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.017317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.543460 (E_RNA) where: Base-Base interactions energy: -745.127 where: short stacking energy: -322.553 Base-Backbone interact. energy: -1.581 local terms energy: -335.835358 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -104.634 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -986.330602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.330602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.519446 (E_RNA) where: Base-Base interactions energy: -687.014 where: short stacking energy: -300.857 Base-Backbone interact. energy: 0.340 local terms energy: -299.845511 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -93.091 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -948.942420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.942420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.041061 (E_RNA) where: Base-Base interactions energy: -634.608 where: short stacking energy: -275.566 Base-Backbone interact. energy: -1.531 local terms energy: -313.902178 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -69.172 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -82.628 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -913.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.449600 (E_RNA) where: Base-Base interactions energy: -637.322 where: short stacking energy: -262.420 Base-Backbone interact. energy: 0.572 local terms energy: -276.699580 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -889.280198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.280198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.576282 (E_RNA) where: Base-Base interactions energy: -617.037 where: short stacking energy: -261.205 Base-Backbone interact. energy: -0.689 local terms energy: -272.850410 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -78.380 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -857.719028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.719028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.803854 (E_RNA) where: Base-Base interactions energy: -608.363 where: short stacking energy: -274.993 Base-Backbone interact. energy: -0.272 local terms energy: -250.168647 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -83.452 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -839.029112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.029112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.213208 (E_RNA) where: Base-Base interactions energy: -566.338 where: short stacking energy: -246.068 Base-Backbone interact. energy: -0.319 local terms energy: -274.556172 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -781.680914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.680914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.815728 (E_RNA) where: Base-Base interactions energy: -559.232 where: short stacking energy: -231.315 Base-Backbone interact. energy: -2.220 local terms energy: -222.364165 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -56.632 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1080.734614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.734614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.557002 (E_RNA) where: Base-Base interactions energy: -758.692 where: short stacking energy: -321.969 Base-Backbone interact. energy: -1.493 local terms energy: -321.371566 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -96.727 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1070.971780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.971780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.674117 (E_RNA) where: Base-Base interactions energy: -754.742 where: short stacking energy: -311.467 Base-Backbone interact. energy: 0.383 local terms energy: -317.314835 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -102.327 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1073.636782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.636782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.132163 (E_RNA) where: Base-Base interactions energy: -736.458 where: short stacking energy: -312.960 Base-Backbone interact. energy: -1.110 local terms energy: -336.563482 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -100.659 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -984.273660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.273660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.967259 (E_RNA) where: Base-Base interactions energy: -678.353 where: short stacking energy: -308.319 Base-Backbone interact. energy: -0.929 local terms energy: -305.685063 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -97.840 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -939.568598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.568598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.737904 (E_RNA) where: Base-Base interactions energy: -650.801 where: short stacking energy: -256.209 Base-Backbone interact. energy: -1.877 local terms energy: -288.059860 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -75.209 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -925.064584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.064584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.874919 (E_RNA) where: Base-Base interactions energy: -646.274 where: short stacking energy: -278.182 Base-Backbone interact. energy: -2.375 local terms energy: -277.225267 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -84.280 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -884.740184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.740184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.766250 (E_RNA) where: Base-Base interactions energy: -621.109 where: short stacking energy: -260.499 Base-Backbone interact. energy: -1.379 local terms energy: -263.277919 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -81.055 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -852.674074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.674074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.129175 (E_RNA) where: Base-Base interactions energy: -590.782 where: short stacking energy: -256.213 Base-Backbone interact. energy: 0.499 local terms energy: -263.846136 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -82.608 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -805.594809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.594809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.653240 (E_RNA) where: Base-Base interactions energy: -551.976 where: short stacking energy: -236.558 Base-Backbone interact. energy: -2.396 local terms energy: -254.281231 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -748.833918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.833918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.827005 (E_RNA) where: Base-Base interactions energy: -504.695 where: short stacking energy: -210.934 Base-Backbone interact. energy: -1.064 local terms energy: -247.068299 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1112.215101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.215101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.060073 (E_RNA) where: Base-Base interactions energy: -783.638 where: short stacking energy: -320.352 Base-Backbone interact. energy: -0.649 local terms energy: -328.773615 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -101.994 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: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1057.261602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.261602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.835938 (E_RNA) where: Base-Base interactions energy: -724.857 where: short stacking energy: -309.654 Base-Backbone interact. energy: -1.368 local terms energy: -331.611796 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -97.545 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1051.520113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.520113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.006925 (E_RNA) where: Base-Base interactions energy: -737.849 where: short stacking energy: -301.993 Base-Backbone interact. energy: -0.146 local terms energy: -314.012327 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -92.497 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -989.439497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.439497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.212196 (E_RNA) where: Base-Base interactions energy: -674.994 where: short stacking energy: -301.703 Base-Backbone interact. energy: -0.646 local terms energy: -314.572272 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -93.005 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -964.914346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.914346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.424240 (E_RNA) where: Base-Base interactions energy: -675.542 where: short stacking energy: -296.194 Base-Backbone interact. energy: -1.407 local terms energy: -288.475167 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -923.653330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.653330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.531249 (E_RNA) where: Base-Base interactions energy: -617.183 where: short stacking energy: -270.405 Base-Backbone interact. energy: -1.579 local terms energy: -305.769504 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -87.422 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -874.185718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.185718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.974638 (E_RNA) where: Base-Base interactions energy: -598.541 where: short stacking energy: -257.213 Base-Backbone interact. energy: -0.253 local terms energy: -276.181182 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -865.669447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.669447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.020727 (E_RNA) where: Base-Base interactions energy: -605.517 where: short stacking energy: -264.064 Base-Backbone interact. energy: -0.097 local terms energy: -261.406326 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -76.845 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -771.587038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.587038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.923514 (E_RNA) where: Base-Base interactions energy: -544.892 where: short stacking energy: -229.727 Base-Backbone interact. energy: -0.690 local terms energy: -228.340601 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -851.658420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.658420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.613562 (E_RNA) where: Base-Base interactions energy: -588.089 where: short stacking energy: -244.346 Base-Backbone interact. energy: -1.124 local terms energy: -264.400624 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -73.734 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1097.970071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.970071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.346846 (E_RNA) where: Base-Base interactions energy: -774.008 where: short stacking energy: -326.590 Base-Backbone interact. energy: -0.485 local terms energy: -323.853679 where: bonds (distance) C4'-P energy: -59.903 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -98.458 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1067.768314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.768314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.030012 (E_RNA) where: Base-Base interactions energy: -730.267 where: short stacking energy: -308.614 Base-Backbone interact. energy: -0.923 local terms energy: -337.840275 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -100.158 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1020.116224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.116224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.775422 (E_RNA) where: Base-Base interactions energy: -721.702 where: short stacking energy: -299.775 Base-Backbone interact. energy: 3.958 local terms energy: -303.030822 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -70.173 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -88.782 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -974.435144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.435144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.819635 (E_RNA) where: Base-Base interactions energy: -662.860 where: short stacking energy: -301.267 Base-Backbone interact. energy: -0.909 local terms energy: -311.051164 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -94.470 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -966.034296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.034180 (E_RNA) where: Base-Base interactions energy: -667.768 where: short stacking energy: -299.663 Base-Backbone interact. energy: -0.756 local terms energy: -299.510158 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -93.073 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -903.235799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.235799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.603098 (E_RNA) where: Base-Base interactions energy: -618.914 where: short stacking energy: -257.626 Base-Backbone interact. energy: -0.846 local terms energy: -285.842706 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -898.389851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.389851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.467644 (E_RNA) where: Base-Base interactions energy: -607.942 where: short stacking energy: -265.959 Base-Backbone interact. energy: -0.076 local terms energy: -291.449561 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -81.774 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -870.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.919719 (E_RNA) where: Base-Base interactions energy: -613.175 where: short stacking energy: -267.560 Base-Backbone interact. energy: 0.416 local terms energy: -259.160388 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -783.765349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.765349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.966247 (E_RNA) where: Base-Base interactions energy: -542.834 where: short stacking energy: -224.330 Base-Backbone interact. energy: -2.218 local terms energy: -242.914463 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -57.712 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -846.952811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.952811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.361131 (E_RNA) where: Base-Base interactions energy: -583.194 where: short stacking energy: -253.280 Base-Backbone interact. energy: -0.873 local terms energy: -263.294734 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1109.299764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.299764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.897805 (E_RNA) where: Base-Base interactions energy: -762.277 where: short stacking energy: -330.335 Base-Backbone interact. energy: -0.102 local terms energy: -347.519236 where: bonds (distance) C4'-P energy: -62.746 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -104.647 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1068.665084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.665084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.892376 (E_RNA) where: Base-Base interactions energy: -736.436 where: short stacking energy: -299.270 Base-Backbone interact. energy: 0.153 local terms energy: -332.608557 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1033.301681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.301681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.071102 (E_RNA) where: Base-Base interactions energy: -724.725 where: short stacking energy: -300.517 Base-Backbone interact. energy: -0.200 local terms energy: -309.146175 where: bonds (distance) C4'-P energy: -66.818 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -88.358 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -993.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.732260 (E_RNA) where: Base-Base interactions energy: -690.756 where: short stacking energy: -315.824 Base-Backbone interact. energy: -0.112 local terms energy: -303.864008 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -94.020 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -980.129565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.129565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.033565 (E_RNA) where: Base-Base interactions energy: -675.213 where: short stacking energy: -300.856 Base-Backbone interact. energy: -1.092 local terms energy: -304.729058 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -91.276 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -909.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.904317 (E_RNA) where: Base-Base interactions energy: -630.543 where: short stacking energy: -261.331 Base-Backbone interact. energy: -1.530 local terms energy: -277.831785 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -81.346 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -875.659584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.659584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.464398 (E_RNA) where: Base-Base interactions energy: -610.783 where: short stacking energy: -262.786 Base-Backbone interact. energy: -1.129 local terms energy: -266.552105 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -874.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.153807 (E_RNA) where: Base-Base interactions energy: -589.176 where: short stacking energy: -249.442 Base-Backbone interact. energy: -2.301 local terms energy: -284.676892 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -82.855 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -868.948798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.948798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.969787 (E_RNA) where: Base-Base interactions energy: -595.993 where: short stacking energy: -255.907 Base-Backbone interact. energy: -0.551 local terms energy: -276.425375 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -75.486 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -758.498840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.498840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.678282 (E_RNA) where: Base-Base interactions energy: -521.945 where: short stacking energy: -227.587 Base-Backbone interact. energy: -1.408 local terms energy: -239.325514 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1101.652669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.652669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.808862 (E_RNA) where: Base-Base interactions energy: -759.326 where: short stacking energy: -324.989 Base-Backbone interact. energy: -1.758 local terms energy: -340.724947 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -105.158 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1054.685635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.685635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.603654 (E_RNA) where: Base-Base interactions energy: -728.668 where: short stacking energy: -291.022 Base-Backbone interact. energy: -0.416 local terms energy: -326.519018 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -92.423 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1051.662305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.662305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.956150 (E_RNA) where: Base-Base interactions energy: -734.746 where: short stacking energy: -294.609 Base-Backbone interact. energy: -0.996 local terms energy: -317.214248 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -94.254 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1002.419792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.419792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.151434 (E_RNA) where: Base-Base interactions energy: -681.703 where: short stacking energy: -303.898 Base-Backbone interact. energy: 0.971 local terms energy: -322.418822 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -72.659 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -86.576 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -961.568510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.568510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.263074 (E_RNA) where: Base-Base interactions energy: -662.192 where: short stacking energy: -289.698 Base-Backbone interact. energy: -1.573 local terms energy: -298.497607 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -87.852 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -916.731615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.731615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.140406 (E_RNA) where: Base-Base interactions energy: -622.651 where: short stacking energy: -264.152 Base-Backbone interact. energy: -0.787 local terms energy: -293.702172 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -80.408 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -874.150410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.150410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.383674 (E_RNA) where: Base-Base interactions energy: -584.832 where: short stacking energy: -255.278 Base-Backbone interact. energy: -1.241 local terms energy: -290.310772 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -876.652116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.652116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.569572 (E_RNA) where: Base-Base interactions energy: -604.621 where: short stacking energy: -262.861 Base-Backbone interact. energy: -0.986 local terms energy: -272.962505 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -815.460526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.460526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.001211 (E_RNA) where: Base-Base interactions energy: -545.350 where: short stacking energy: -229.191 Base-Backbone interact. energy: -0.924 local terms energy: -270.727614 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -741.738572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.738572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.873676 (E_RNA) where: Base-Base interactions energy: -541.763 where: short stacking energy: -228.139 Base-Backbone interact. energy: -0.987 local terms energy: -205.123616 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1084.173279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.173279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.966375 (E_RNA) where: Base-Base interactions energy: -748.149 where: short stacking energy: -315.812 Base-Backbone interact. energy: -0.705 local terms energy: -336.111819 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -99.515 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1086.271532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.271532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.651217 (E_RNA) where: Base-Base interactions energy: -769.260 where: short stacking energy: -328.547 Base-Backbone interact. energy: -0.466 local terms energy: -316.925244 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -96.696 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1039.024460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.024460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.597099 (E_RNA) where: Base-Base interactions energy: -735.157 where: short stacking energy: -314.069 Base-Backbone interact. energy: 0.190 local terms energy: -305.630141 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -88.178 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1015.299494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.299494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.503108 (E_RNA) where: Base-Base interactions energy: -699.925 where: short stacking energy: -302.864 Base-Backbone interact. energy: -0.335 local terms energy: -316.243366 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -96.043 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -940.388430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.388430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.592193 (E_RNA) where: Base-Base interactions energy: -638.595 where: short stacking energy: -276.551 Base-Backbone interact. energy: -0.441 local terms energy: -302.556104 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -84.637 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -911.973515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.973515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.381929 (E_RNA) where: Base-Base interactions energy: -620.463 where: short stacking energy: -266.069 Base-Backbone interact. energy: -0.503 local terms energy: -291.416071 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -81.794 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -885.380984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.380984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.500382 (E_RNA) where: Base-Base interactions energy: -608.250 where: short stacking energy: -264.633 Base-Backbone interact. energy: -0.886 local terms energy: -277.363827 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -856.095263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.095263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.837342 (E_RNA) where: Base-Base interactions energy: -593.097 where: short stacking energy: -249.233 Base-Backbone interact. energy: 6.434 local terms energy: -270.174622 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -819.670265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.670265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.090971 (E_RNA) where: Base-Base interactions energy: -572.144 where: short stacking energy: -239.456 Base-Backbone interact. energy: -2.843 local terms energy: -246.103515 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -74.212 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -747.369512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.369512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.212127 (E_RNA) where: Base-Base interactions energy: -503.905 where: short stacking energy: -227.396 Base-Backbone interact. energy: -0.293 local terms energy: -247.013525 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -61.338 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1104.584675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.584675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.071289 (E_RNA) where: Base-Base interactions energy: -769.602 where: short stacking energy: -336.196 Base-Backbone interact. energy: -0.717 local terms energy: -334.751674 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -72.544 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1072.294844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.294844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.662599 (E_RNA) where: Base-Base interactions energy: -736.629 where: short stacking energy: -310.378 Base-Backbone interact. energy: -2.011 local terms energy: -334.023115 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -101.266 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1047.169171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.169171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.320411 (E_RNA) where: Base-Base interactions energy: -739.216 where: short stacking energy: -314.085 Base-Backbone interact. energy: -0.084 local terms energy: -309.020277 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -93.844 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1002.133131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.133131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.689930 (E_RNA) where: Base-Base interactions energy: -695.213 where: short stacking energy: -310.377 Base-Backbone interact. energy: -0.184 local terms energy: -307.292797 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -99.072 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -931.508329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.508329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.359183 (E_RNA) where: Base-Base interactions energy: -630.801 where: short stacking energy: -271.081 Base-Backbone interact. energy: -0.443 local terms energy: -301.115933 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -85.003 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -921.417386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.417386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.788101 (E_RNA) where: Base-Base interactions energy: -641.793 where: short stacking energy: -280.067 Base-Backbone interact. energy: -1.290 local terms energy: -279.705364 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -78.478 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -898.914492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.914492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.846773 (E_RNA) where: Base-Base interactions energy: -627.595 where: short stacking energy: -271.617 Base-Backbone interact. energy: 0.547 local terms energy: -272.798264 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -83.873 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -857.785087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.785087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.941108 (E_RNA) where: Base-Base interactions energy: -592.889 where: short stacking energy: -252.676 Base-Backbone interact. energy: 2.041 local terms energy: -268.093069 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -69.906 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -860.439091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.439091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.250806 (E_RNA) where: Base-Base interactions energy: -592.919 where: short stacking energy: -248.053 Base-Backbone interact. energy: 0.154 local terms energy: -268.485637 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -75.671 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -740.746326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.746326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.804957 (E_RNA) where: Base-Base interactions energy: -504.185 where: short stacking energy: -198.742 Base-Backbone interact. energy: 1.043 local terms energy: -238.663645 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1103.667341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.667341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.145235 (E_RNA) where: Base-Base interactions energy: -765.223 where: short stacking energy: -331.294 Base-Backbone interact. energy: -0.310 local terms energy: -338.612224 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -71.968 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -97.538 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1085.568647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.568647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.144740 (E_RNA) where: Base-Base interactions energy: -748.677 where: short stacking energy: -326.238 Base-Backbone interact. energy: -0.415 local terms energy: -337.053213 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -97.367 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1023.148435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.676257 (E_RNA) where: Base-Base interactions energy: -702.659 where: short stacking energy: -312.559 Base-Backbone interact. energy: 0.308 local terms energy: -321.324842 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -97.964 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1028.800715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.800715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.842507 (E_RNA) where: Base-Base interactions energy: -723.124 where: short stacking energy: -308.780 Base-Backbone interact. energy: 4.384 local terms energy: -311.102645 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -68.415 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -90.036 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -952.406187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.406187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.158180 (E_RNA) where: Base-Base interactions energy: -640.706 where: short stacking energy: -281.803 Base-Backbone interact. energy: 0.124 local terms energy: -312.576004 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -80.659 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -912.087484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.087484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.574730 (E_RNA) where: Base-Base interactions energy: -632.522 where: short stacking energy: -265.951 Base-Backbone interact. energy: -0.674 local terms energy: -279.379590 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -86.729 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -900.212164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.212164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.955474 (E_RNA) where: Base-Base interactions energy: -613.819 where: short stacking energy: -276.761 Base-Backbone interact. energy: -0.461 local terms energy: -286.675260 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -84.990 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -869.975219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.104079 (E_RNA) where: Base-Base interactions energy: -594.325 where: short stacking energy: -258.191 Base-Backbone interact. energy: -0.833 local terms energy: -275.946434 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -84.576 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -819.220660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.220660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.993430 (E_RNA) where: Base-Base interactions energy: -567.230 where: short stacking energy: -248.722 Base-Backbone interact. energy: -0.327 local terms energy: -252.435657 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -759.362166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.362166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.146655 (E_RNA) where: Base-Base interactions energy: -516.599 where: short stacking energy: -205.633 Base-Backbone interact. energy: 0.980 local terms energy: -248.527622 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1115.630212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.630212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.250745 (E_RNA) where: Base-Base interactions energy: -763.535 where: short stacking energy: -349.082 Base-Backbone interact. energy: -1.197 local terms energy: -351.518882 where: bonds (distance) C4'-P energy: -64.311 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -72.520 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -103.225 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: 189 Temperature: 0.950000 Total energy: -1107.982932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.982932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.437808 (E_RNA) where: Base-Base interactions energy: -785.941 where: short stacking energy: -320.617 Base-Backbone interact. energy: -2.568 local terms energy: -319.929122 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -96.588 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1046.019801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.019801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.446443 (E_RNA) where: Base-Base interactions energy: -735.993 where: short stacking energy: -325.376 Base-Backbone interact. energy: -1.909 local terms energy: -308.544411 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -68.427 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -96.566 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1042.363178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.363178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.950579 (E_RNA) where: Base-Base interactions energy: -735.047 where: short stacking energy: -310.080 Base-Backbone interact. energy: -0.012 local terms energy: -307.891435 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -97.213 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -952.294252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.294252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.622712 (E_RNA) where: Base-Base interactions energy: -657.391 where: short stacking energy: -282.260 Base-Backbone interact. energy: -0.492 local terms energy: -295.739861 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -91.662 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -932.148887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.148887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.178939 (E_RNA) where: Base-Base interactions energy: -638.869 where: short stacking energy: -270.329 Base-Backbone interact. energy: -0.700 local terms energy: -293.609063 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -83.235 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -909.247129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.247129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.222125 (E_RNA) where: Base-Base interactions energy: -631.450 where: short stacking energy: -277.211 Base-Backbone interact. energy: -0.408 local terms energy: -278.364387 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -887.722492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.722492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.053847 (E_RNA) where: Base-Base interactions energy: -606.454 where: short stacking energy: -274.927 Base-Backbone interact. energy: -0.816 local terms energy: -283.784099 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -88.337 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -843.434896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.434896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.252920 (E_RNA) where: Base-Base interactions energy: -577.984 where: short stacking energy: -246.321 Base-Backbone interact. energy: -0.902 local terms energy: -265.367225 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -69.130 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -706.979065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.979065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.484476 (E_RNA) where: Base-Base interactions energy: -476.073 where: short stacking energy: -201.272 Base-Backbone interact. energy: -0.688 local terms energy: -237.723925 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1097.557180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.557180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.144092 (E_RNA) where: Base-Base interactions energy: -752.588 where: short stacking energy: -335.797 Base-Backbone interact. energy: -0.530 local terms energy: -345.026371 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -101.807 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1063.748232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.748232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.678122 (E_RNA) where: Base-Base interactions energy: -749.294 where: short stacking energy: -319.981 Base-Backbone interact. energy: -1.403 local terms energy: -313.981055 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -99.064 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1019.522854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.522854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.087654 (E_RNA) where: Base-Base interactions energy: -700.267 where: short stacking energy: -300.343 Base-Backbone interact. energy: -0.651 local terms energy: -319.170447 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -67.406 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -97.061 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1020.136016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.136016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.623832 (E_RNA) where: Base-Base interactions energy: -715.200 where: short stacking energy: -300.821 Base-Backbone interact. energy: -0.683 local terms energy: -304.739868 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -63.836 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -91.230 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -963.851241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.851241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.863726 (E_RNA) where: Base-Base interactions energy: -658.302 where: short stacking energy: -278.933 Base-Backbone interact. energy: -0.131 local terms energy: -306.431509 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -86.009 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -935.985751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.985751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.581347 (E_RNA) where: Base-Base interactions energy: -640.340 where: short stacking energy: -281.785 Base-Backbone interact. energy: -0.158 local terms energy: -296.083288 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -884.453812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.453812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.388443 (E_RNA) where: Base-Base interactions energy: -613.336 where: short stacking energy: -262.208 Base-Backbone interact. energy: -1.604 local terms energy: -272.448253 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -883.991557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.991557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.037663 (E_RNA) where: Base-Base interactions energy: -628.683 where: short stacking energy: -269.967 Base-Backbone interact. energy: -1.114 local terms energy: -256.241017 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -75.125 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -849.843660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.843660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.630774 (E_RNA) where: Base-Base interactions energy: -577.545 where: short stacking energy: -243.664 Base-Backbone interact. energy: -0.665 local terms energy: -272.420295 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -69.729 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -741.850114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.850114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.890935 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -207.540 Base-Backbone interact. energy: -1.093 local terms energy: -232.732754 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -58.124 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1084.251743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.251743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.560462 (E_RNA) where: Base-Base interactions energy: -747.634 where: short stacking energy: -333.781 Base-Backbone interact. energy: 0.568 local terms energy: -337.494122 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -100.331 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1074.428348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.428348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.775472 (E_RNA) where: Base-Base interactions energy: -759.841 where: short stacking energy: -324.990 Base-Backbone interact. energy: 0.032 local terms energy: -314.966818 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -67.349 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -97.849 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1032.261668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.261668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.512027 (E_RNA) where: Base-Base interactions energy: -695.815 where: short stacking energy: -290.494 Base-Backbone interact. energy: -0.467 local terms energy: -337.230023 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -94.017 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1038.964778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.964778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.634867 (E_RNA) where: Base-Base interactions energy: -729.200 where: short stacking energy: -315.455 Base-Backbone interact. energy: -1.789 local terms energy: -308.646194 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -974.285059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.285059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.708379 (E_RNA) where: Base-Base interactions energy: -684.421 where: short stacking energy: -296.039 Base-Backbone interact. energy: -0.566 local terms energy: -289.721113 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -67.720 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -84.070 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -937.988117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.988117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.723056 (E_RNA) where: Base-Base interactions energy: -640.968 where: short stacking energy: -284.338 Base-Backbone interact. energy: -2.001 local terms energy: -296.754103 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -87.809 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -908.466377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.466377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.975311 (E_RNA) where: Base-Base interactions energy: -622.027 where: short stacking energy: -263.414 Base-Backbone interact. energy: 1.788 local terms energy: -288.735799 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -878.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.691532 (E_RNA) where: Base-Base interactions energy: -604.675 where: short stacking energy: -262.297 Base-Backbone interact. energy: -0.570 local terms energy: -274.446430 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -847.715159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.715159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.070437 (E_RNA) where: Base-Base interactions energy: -586.049 where: short stacking energy: -245.857 Base-Backbone interact. energy: -0.938 local terms energy: -262.083132 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -799.933739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.933739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.996661 (E_RNA) where: Base-Base interactions energy: -559.643 where: short stacking energy: -233.203 Base-Backbone interact. energy: -1.460 local terms energy: -239.893738 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1087.865431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.865431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.605497 (E_RNA) where: Base-Base interactions energy: -754.021 where: short stacking energy: -322.090 Base-Backbone interact. energy: -0.729 local terms energy: -333.856220 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -74.456 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -92.285 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1064.558954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.558954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.247240 (E_RNA) where: Base-Base interactions energy: -742.404 where: short stacking energy: -320.650 Base-Backbone interact. energy: -0.004 local terms energy: -322.839577 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -97.089 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1012.642467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.642467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.645423 (E_RNA) where: Base-Base interactions energy: -702.949 where: short stacking energy: -299.342 Base-Backbone interact. energy: -1.920 local terms energy: -308.776586 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1007.102288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.102288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.783500 (E_RNA) where: Base-Base interactions energy: -707.005 where: short stacking energy: -295.792 Base-Backbone interact. energy: 0.370 local terms energy: -301.148757 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -83.316 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -972.923474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.923474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.817149 (E_RNA) where: Base-Base interactions energy: -666.112 where: short stacking energy: -285.293 Base-Backbone interact. energy: -0.057 local terms energy: -307.648254 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -96.878 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -936.075313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.075313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.416843 (E_RNA) where: Base-Base interactions energy: -632.374 where: short stacking energy: -255.446 Base-Backbone interact. energy: -0.229 local terms energy: -304.814055 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -80.134 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -893.430556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.430556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.431040 (E_RNA) where: Base-Base interactions energy: -607.107 where: short stacking energy: -262.179 Base-Backbone interact. energy: -0.215 local terms energy: -287.108965 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -85.300 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -865.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.941199 (E_RNA) where: Base-Base interactions energy: -593.692 where: short stacking energy: -261.892 Base-Backbone interact. energy: 1.753 local terms energy: -275.001988 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -77.846 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -808.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.534467 (E_RNA) where: Base-Base interactions energy: -552.681 where: short stacking energy: -247.678 Base-Backbone interact. energy: -0.689 local terms energy: -256.164634 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -814.421348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.421348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.302831 (E_RNA) where: Base-Base interactions energy: -558.546 where: short stacking energy: -232.483 Base-Backbone interact. energy: 0.678 local terms energy: -258.435071 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1105.576116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.576116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.263587 (E_RNA) where: Base-Base interactions energy: -766.686 where: short stacking energy: -315.684 Base-Backbone interact. energy: -1.962 local terms energy: -337.615438 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -102.739 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1042.423344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.423344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.712882 (E_RNA) where: Base-Base interactions energy: -718.064 where: short stacking energy: -307.894 Base-Backbone interact. energy: -1.089 local terms energy: -323.559077 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -91.186 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1073.044866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.044866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.498201 (E_RNA) where: Base-Base interactions energy: -766.141 where: short stacking energy: -326.675 Base-Backbone interact. energy: -0.403 local terms energy: -306.954498 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -95.210 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1020.781164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.781164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.541134 (E_RNA) where: Base-Base interactions energy: -704.646 where: short stacking energy: -307.190 Base-Backbone interact. energy: -0.929 local terms energy: -315.966756 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -66.267 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -89.739 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -972.933995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.933995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.833345 (E_RNA) where: Base-Base interactions energy: -690.572 where: short stacking energy: -299.523 Base-Backbone interact. energy: -0.731 local terms energy: -282.529674 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -82.676 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -943.697149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.116680 (E_RNA) where: Base-Base interactions energy: -667.117 where: short stacking energy: -289.353 Base-Backbone interact. energy: -0.465 local terms energy: -277.534752 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -883.964018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.964018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.145884 (E_RNA) where: Base-Base interactions energy: -614.594 where: short stacking energy: -265.760 Base-Backbone interact. energy: -2.073 local terms energy: -268.478630 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -834.656038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.656038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.694777 (E_RNA) where: Base-Base interactions energy: -574.631 where: short stacking energy: -244.440 Base-Backbone interact. energy: 3.258 local terms energy: -264.322217 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -823.457420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.457420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.085102 (E_RNA) where: Base-Base interactions energy: -581.366 where: short stacking energy: -249.322 Base-Backbone interact. energy: -0.189 local terms energy: -242.529755 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -745.879472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.879472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.047621 (E_RNA) where: Base-Base interactions energy: -503.310 where: short stacking energy: -204.912 Base-Backbone interact. energy: -1.274 local terms energy: -243.464426 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1069.310482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.310482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.183997 (E_RNA) where: Base-Base interactions energy: -728.194 where: short stacking energy: -318.805 Base-Backbone interact. energy: -1.748 local terms energy: -340.241689 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -64.553 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -95.773 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1083.045901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.045901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.301559 (E_RNA) where: Base-Base interactions energy: -734.017 where: short stacking energy: -315.304 Base-Backbone interact. energy: -1.028 local terms energy: -348.256383 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -103.932 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1074.684443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.684443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.169002 (E_RNA) where: Base-Base interactions energy: -749.248 where: short stacking energy: -322.454 Base-Backbone interact. energy: -0.499 local terms energy: -325.421835 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -101.043 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1032.025469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.025469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.673251 (E_RNA) where: Base-Base interactions energy: -716.496 where: short stacking energy: -317.641 Base-Backbone interact. energy: -1.251 local terms energy: -314.926655 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -96.708 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -949.380039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.380039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.106506 (E_RNA) where: Base-Base interactions energy: -651.076 where: short stacking energy: -280.589 Base-Backbone interact. energy: -0.604 local terms energy: -298.426978 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -87.874 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -953.090165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.090165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.806164 (E_RNA) where: Base-Base interactions energy: -664.136 where: short stacking energy: -277.095 Base-Backbone interact. energy: -0.343 local terms energy: -289.326821 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -86.651 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -903.741898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.741898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.421076 (E_RNA) where: Base-Base interactions energy: -627.137 where: short stacking energy: -261.058 Base-Backbone interact. energy: -0.460 local terms energy: -276.824384 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -74.120 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -845.728781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.728781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.083378 (E_RNA) where: Base-Base interactions energy: -581.749 where: short stacking energy: -265.638 Base-Backbone interact. energy: 0.381 local terms energy: -266.715677 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -83.215 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -825.557674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.557674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.768202 (E_RNA) where: Base-Base interactions energy: -577.034 where: short stacking energy: -248.183 Base-Backbone interact. energy: -0.767 local terms energy: -249.967738 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -76.761 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -808.341247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.341247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.596950 (E_RNA) where: Base-Base interactions energy: -555.953 where: short stacking energy: -240.523 Base-Backbone interact. energy: -1.588 local terms energy: -252.056264 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -70.108 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1063.801716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.801716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.802136 (E_RNA) where: Base-Base interactions energy: -721.850 where: short stacking energy: -299.526 Base-Backbone interact. energy: -0.528 local terms energy: -342.423655 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -66.019 flat angles C4'-P-C4' energy: -70.173 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -90.434 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1074.193522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.193522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.765087 (E_RNA) where: Base-Base interactions energy: -741.939 where: short stacking energy: -323.550 Base-Backbone interact. energy: -0.427 local terms energy: -332.399532 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1083.160275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.160275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.809020 (E_RNA) where: Base-Base interactions energy: -743.828 where: short stacking energy: -322.075 Base-Backbone interact. energy: -1.550 local terms energy: -338.430298 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -103.751 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1044.838230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.838230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.518323 (E_RNA) where: Base-Base interactions energy: -738.434 where: short stacking energy: -316.568 Base-Backbone interact. energy: -1.049 local terms energy: -307.035657 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -69.828 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -94.414 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -957.271398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.271398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.114442 (E_RNA) where: Base-Base interactions energy: -669.789 where: short stacking energy: -292.674 Base-Backbone interact. energy: 1.155 local terms energy: -289.480322 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -83.283 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -921.315830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.315830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.852346 (E_RNA) where: Base-Base interactions energy: -633.478 where: short stacking energy: -274.748 Base-Backbone interact. energy: 0.781 local terms energy: -289.155916 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -89.583 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -859.813771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.813771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.890290 (E_RNA) where: Base-Base interactions energy: -588.753 where: short stacking energy: -229.237 Base-Backbone interact. energy: -0.851 local terms energy: -273.286252 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -75.347 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -847.992740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.667439 (E_RNA) where: Base-Base interactions energy: -585.225 where: short stacking energy: -251.529 Base-Backbone interact. energy: -1.234 local terms energy: -263.209272 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -81.584 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -841.286148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.286148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.493522 (E_RNA) where: Base-Base interactions energy: -564.597 where: short stacking energy: -233.640 Base-Backbone interact. energy: 0.062 local terms energy: -279.958912 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -66.275 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -802.631785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.631785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.858209 (E_RNA) where: Base-Base interactions energy: -571.704 where: short stacking energy: -241.423 Base-Backbone interact. energy: -1.872 local terms energy: -230.282134 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1090.022281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.022281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.110676 (E_RNA) where: Base-Base interactions energy: -746.614 where: short stacking energy: -312.223 Base-Backbone interact. energy: -2.740 local terms energy: -341.756694 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -101.471 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1053.757251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.757251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.774129 (E_RNA) where: Base-Base interactions energy: -719.924 where: short stacking energy: -298.927 Base-Backbone interact. energy: -1.486 local terms energy: -333.364134 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -94.592 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1092.140156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.140156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.615656 (E_RNA) where: Base-Base interactions energy: -758.182 where: short stacking energy: -329.059 Base-Backbone interact. energy: 0.295 local terms energy: -334.728789 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -64.893 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -100.040 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1022.394029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.394029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.770554 (E_RNA) where: Base-Base interactions energy: -702.540 where: short stacking energy: -304.940 Base-Backbone interact. energy: -0.272 local terms energy: -319.958443 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -99.034 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -939.523398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.523398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.041048 (E_RNA) where: Base-Base interactions energy: -631.926 where: short stacking energy: -273.521 Base-Backbone interact. energy: -1.225 local terms energy: -307.890019 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -88.152 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -946.316219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.316219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.799871 (E_RNA) where: Base-Base interactions energy: -668.378 where: short stacking energy: -276.485 Base-Backbone interact. energy: 0.170 local terms energy: -278.591666 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -84.156 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -879.943393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.943393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.099441 (E_RNA) where: Base-Base interactions energy: -614.311 where: short stacking energy: -266.583 Base-Backbone interact. energy: -1.417 local terms energy: -265.371569 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -867.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.481928 (E_RNA) where: Base-Base interactions energy: -596.110 where: short stacking energy: -256.682 Base-Backbone interact. energy: -1.940 local terms energy: -270.432614 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -78.765 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: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -816.968441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.968441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.355912 (E_RNA) where: Base-Base interactions energy: -553.650 where: short stacking energy: -237.802 Base-Backbone interact. energy: -1.620 local terms energy: -263.085052 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -70.032 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -768.004123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.004123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.518174 (E_RNA) where: Base-Base interactions energy: -531.315 where: short stacking energy: -223.160 Base-Backbone interact. energy: -0.348 local terms energy: -237.855281 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1103.664332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.664332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.749607 (E_RNA) where: Base-Base interactions energy: -762.110 where: short stacking energy: -329.338 Base-Backbone interact. energy: -0.320 local terms energy: -342.319558 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -68.706 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -96.646 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1080.610630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.610630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.869001 (E_RNA) where: Base-Base interactions energy: -747.232 where: short stacking energy: -314.855 Base-Backbone interact. energy: -1.651 local terms energy: -332.985840 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -101.552 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1045.871386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.871386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.514176 (E_RNA) where: Base-Base interactions energy: -717.907 where: short stacking energy: -306.559 Base-Backbone interact. energy: -2.283 local terms energy: -326.323484 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -64.896 flat angles C4'-P-C4' energy: -68.417 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -89.341 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1034.105568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.105568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.860459 (E_RNA) where: Base-Base interactions energy: -712.110 where: short stacking energy: -300.042 Base-Backbone interact. energy: -0.022 local terms energy: -322.728746 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -102.431 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -941.304722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.304722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.648675 (E_RNA) where: Base-Base interactions energy: -639.065 where: short stacking energy: -275.513 Base-Backbone interact. energy: 0.093 local terms energy: -303.676708 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -80.778 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: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -960.764244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.764244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.345946 (E_RNA) where: Base-Base interactions energy: -671.834 where: short stacking energy: -286.490 Base-Backbone interact. energy: -0.997 local terms energy: -289.514557 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -85.124 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: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -885.605138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.605138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.191907 (E_RNA) where: Base-Base interactions energy: -625.247 where: short stacking energy: -274.444 Base-Backbone interact. energy: -0.130 local terms energy: -260.815700 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -850.737175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.737175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.172313 (E_RNA) where: Base-Base interactions energy: -576.023 where: short stacking energy: -257.504 Base-Backbone interact. energy: 1.993 local terms energy: -277.142623 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -79.053 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -802.938533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.938533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.116362 (E_RNA) where: Base-Base interactions energy: -553.997 where: short stacking energy: -214.776 Base-Backbone interact. energy: -0.223 local terms energy: -249.895922 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -65.977 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -809.064528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.064528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.514207 (E_RNA) where: Base-Base interactions energy: -558.686 where: short stacking energy: -240.651 Base-Backbone interact. energy: -1.475 local terms energy: -250.352840 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -73.381 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: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1098.486717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.486717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.112728 (E_RNA) where: Base-Base interactions energy: -763.841 where: short stacking energy: -334.130 Base-Backbone interact. energy: -1.833 local terms energy: -333.438544 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -98.779 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1095.861333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.861333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.516639 (E_RNA) where: Base-Base interactions energy: -750.075 where: short stacking energy: -304.855 Base-Backbone interact. energy: -0.831 local terms energy: -345.610974 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -52.963 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1021.087970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.087970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.827330 (E_RNA) where: Base-Base interactions energy: -706.995 where: short stacking energy: -312.174 Base-Backbone interact. energy: -1.035 local terms energy: -313.796915 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1033.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.121164 (E_RNA) where: Base-Base interactions energy: -693.827 where: short stacking energy: -308.643 Base-Backbone interact. energy: -0.458 local terms energy: -339.835710 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -67.989 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -97.806 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -982.250938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.122109 (E_RNA) where: Base-Base interactions energy: -688.950 where: short stacking energy: -300.499 Base-Backbone interact. energy: -0.805 local terms energy: -293.367948 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -85.911 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -926.182969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.182969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.521938 (E_RNA) where: Base-Base interactions energy: -661.719 where: short stacking energy: -278.777 Base-Backbone interact. energy: -0.564 local terms energy: -264.238625 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -81.228 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -861.920269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.920269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.199416 (E_RNA) where: Base-Base interactions energy: -583.857 where: short stacking energy: -247.718 Base-Backbone interact. energy: -0.909 local terms energy: -278.433114 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -840.976838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.976838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.810324 (E_RNA) where: Base-Base interactions energy: -573.916 where: short stacking energy: -234.248 Base-Backbone interact. energy: 0.054 local terms energy: -269.947801 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -823.771163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.771163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.867555 (E_RNA) where: Base-Base interactions energy: -555.553 where: short stacking energy: -226.294 Base-Backbone interact. energy: 0.227 local terms energy: -269.541563 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -71.891 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -800.751071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.751071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.411211 (E_RNA) where: Base-Base interactions energy: -554.602 where: short stacking energy: -228.581 Base-Backbone interact. energy: 0.196 local terms energy: -248.004847 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -62.613 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1090.505705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.505705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.192712 (E_RNA) where: Base-Base interactions energy: -748.241 where: short stacking energy: -328.689 Base-Backbone interact. energy: -0.938 local terms energy: -342.014308 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -97.885 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1053.268232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.268232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.328200 (E_RNA) where: Base-Base interactions energy: -734.725 where: short stacking energy: -308.260 Base-Backbone interact. energy: -1.389 local terms energy: -318.214791 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -90.883 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1068.901307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.901307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.023064 (E_RNA) where: Base-Base interactions energy: -751.929 where: short stacking energy: -332.705 Base-Backbone interact. energy: -1.386 local terms energy: -316.708723 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -61.290 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -100.817 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1041.100326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.100326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.770407 (E_RNA) where: Base-Base interactions energy: -727.625 where: short stacking energy: -321.398 Base-Backbone interact. energy: -0.457 local terms energy: -313.688066 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -94.700 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -976.009025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.009025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.319632 (E_RNA) where: Base-Base interactions energy: -672.181 where: short stacking energy: -286.525 Base-Backbone interact. energy: -1.184 local terms energy: -303.954471 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -67.217 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -91.780 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -961.451301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.451301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.532485 (E_RNA) where: Base-Base interactions energy: -667.142 where: short stacking energy: -295.915 Base-Backbone interact. energy: -1.354 local terms energy: -294.036736 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -90.629 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -873.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.389823 (E_RNA) where: Base-Base interactions energy: -601.695 where: short stacking energy: -277.839 Base-Backbone interact. energy: -1.126 local terms energy: -271.568492 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -842.047250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.047250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.095570 (E_RNA) where: Base-Base interactions energy: -574.244 where: short stacking energy: -260.627 Base-Backbone interact. energy: -1.020 local terms energy: -268.831719 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -812.967330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.967330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.520590 (E_RNA) where: Base-Base interactions energy: -553.968 where: short stacking energy: -231.261 Base-Backbone interact. energy: 0.015 local terms energy: -260.567803 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -78.236 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -789.377843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.377843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.255166 (E_RNA) where: Base-Base interactions energy: -524.455 where: short stacking energy: -216.911 Base-Backbone interact. energy: -0.944 local terms energy: -266.856765 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1103.457273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.457273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.746776 (E_RNA) where: Base-Base interactions energy: -758.036 where: short stacking energy: -338.243 Base-Backbone interact. energy: -0.927 local terms energy: -344.784149 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -99.796 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1045.639392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.814358 (E_RNA) where: Base-Base interactions energy: -740.450 where: short stacking energy: -286.014 Base-Backbone interact. energy: -2.501 local terms energy: -302.863053 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1055.111559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.338864 (E_RNA) where: Base-Base interactions energy: -734.025 where: short stacking energy: -333.742 Base-Backbone interact. energy: -0.808 local terms energy: -321.505714 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -102.188 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1033.124732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.124732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.991686 (E_RNA) where: Base-Base interactions energy: -717.119 where: short stacking energy: -295.659 Base-Backbone interact. energy: -1.790 local terms energy: -316.082624 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -91.462 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -967.803871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.803871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.720342 (E_RNA) where: Base-Base interactions energy: -676.455 where: short stacking energy: -282.094 Base-Backbone interact. energy: -1.560 local terms energy: -290.704881 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -951.377912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.377912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.950050 (E_RNA) where: Base-Base interactions energy: -662.777 where: short stacking energy: -292.478 Base-Backbone interact. energy: -0.601 local terms energy: -288.572208 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -92.309 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -842.656390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.656390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.727843 (E_RNA) where: Base-Base interactions energy: -563.381 where: short stacking energy: -241.213 Base-Backbone interact. energy: -1.355 local terms energy: -279.991442 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -70.173 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -854.016232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.016232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.833704 (E_RNA) where: Base-Base interactions energy: -575.135 where: short stacking energy: -248.972 Base-Backbone interact. energy: -1.839 local terms energy: -277.860336 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -75.799 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -838.853314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.853314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.717277 (E_RNA) where: Base-Base interactions energy: -566.670 where: short stacking energy: -246.350 Base-Backbone interact. energy: -0.443 local terms energy: -273.603908 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -71.967 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -776.319212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.319212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.012480 (E_RNA) where: Base-Base interactions energy: -532.910 where: short stacking energy: -217.719 Base-Backbone interact. energy: -1.008 local terms energy: -244.094385 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -67.183 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1087.155159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.155159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.529315 (E_RNA) where: Base-Base interactions energy: -746.851 where: short stacking energy: -316.038 Base-Backbone interact. energy: -0.415 local terms energy: -340.263990 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -104.586 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1076.991027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.991027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.350060 (E_RNA) where: Base-Base interactions energy: -739.315 where: short stacking energy: -309.134 Base-Backbone interact. energy: -1.043 local terms energy: -336.992528 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -99.194 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1044.777761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.777761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.173127 (E_RNA) where: Base-Base interactions energy: -726.493 where: short stacking energy: -314.222 Base-Backbone interact. energy: -1.367 local terms energy: -317.313084 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -97.745 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1045.784338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.679824 (E_RNA) where: Base-Base interactions energy: -725.492 where: short stacking energy: -308.754 Base-Backbone interact. energy: -0.904 local terms energy: -320.283653 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -100.338 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -961.681587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.681587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.458757 (E_RNA) where: Base-Base interactions energy: -656.048 where: short stacking energy: -273.615 Base-Backbone interact. energy: -2.351 local terms energy: -304.059695 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -85.402 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -929.528399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.528399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.718613 (E_RNA) where: Base-Base interactions energy: -635.269 where: short stacking energy: -279.368 Base-Backbone interact. energy: -0.051 local terms energy: -296.397917 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -86.533 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -869.542015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.542015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.351113 (E_RNA) where: Base-Base interactions energy: -593.337 where: short stacking energy: -260.306 Base-Backbone interact. energy: 0.725 local terms energy: -277.739340 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -80.077 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -839.642268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.642268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.408874 (E_RNA) where: Base-Base interactions energy: -571.881 where: short stacking energy: -245.822 Base-Backbone interact. energy: -0.410 local terms energy: -268.117687 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -75.178 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -822.745839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.515818 (E_RNA) where: Base-Base interactions energy: -560.571 where: short stacking energy: -222.827 Base-Backbone interact. energy: -1.299 local terms energy: -263.645410 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -776.581828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.581828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.288761 (E_RNA) where: Base-Base interactions energy: -536.216 where: short stacking energy: -236.923 Base-Backbone interact. energy: -0.653 local terms energy: -242.419998 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1103.609442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.609442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.670823 (E_RNA) where: Base-Base interactions energy: -760.297 where: short stacking energy: -344.795 Base-Backbone interact. energy: -0.500 local terms energy: -343.874379 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -103.926 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1068.097663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.097663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.860309 (E_RNA) where: Base-Base interactions energy: -731.911 where: short stacking energy: -334.127 Base-Backbone interact. energy: -0.562 local terms energy: -336.387032 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -67.194 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -103.321 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1077.155206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.155206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.660507 (E_RNA) where: Base-Base interactions energy: -740.092 where: short stacking energy: -322.110 Base-Backbone interact. energy: 1.212 local terms energy: -338.780466 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1022.701950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.701950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.813395 (E_RNA) where: Base-Base interactions energy: -712.813 where: short stacking energy: -289.411 Base-Backbone interact. energy: 0.436 local terms energy: -311.436830 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -92.221 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -995.126749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.126749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.115288 (E_RNA) where: Base-Base interactions energy: -708.021 where: short stacking energy: -295.457 Base-Backbone interact. energy: -1.005 local terms energy: -287.089972 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -95.487 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -958.144653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.144653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.346108 (E_RNA) where: Base-Base interactions energy: -666.753 where: short stacking energy: -285.975 Base-Backbone interact. energy: -0.486 local terms energy: -292.107541 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -90.712 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -869.705636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.705636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.061190 (E_RNA) where: Base-Base interactions energy: -601.068 where: short stacking energy: -258.582 Base-Backbone interact. energy: -0.118 local terms energy: -269.875193 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -840.967460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.967460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.643534 (E_RNA) where: Base-Base interactions energy: -584.308 where: short stacking energy: -251.577 Base-Backbone interact. energy: 0.301 local terms energy: -258.636312 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -75.551 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -818.390849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.390849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.129355 (E_RNA) where: Base-Base interactions energy: -557.663 where: short stacking energy: -227.834 Base-Backbone interact. energy: -0.970 local terms energy: -261.496198 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -796.699481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.699481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.108825 (E_RNA) where: Base-Base interactions energy: -549.515 where: short stacking energy: -246.409 Base-Backbone interact. energy: -0.211 local terms energy: -248.382859 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -64.713 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1113.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.400769 (E_RNA) where: Base-Base interactions energy: -766.104 where: short stacking energy: -347.735 Base-Backbone interact. energy: -1.148 local terms energy: -347.149463 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -104.703 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1067.260452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.260452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.635782 (E_RNA) where: Base-Base interactions energy: -733.944 where: short stacking energy: -320.783 Base-Backbone interact. energy: -0.337 local terms energy: -333.354904 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -97.687 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1078.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.819424 (E_RNA) where: Base-Base interactions energy: -760.101 where: short stacking energy: -309.724 Base-Backbone interact. energy: -0.766 local terms energy: -318.952017 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -993.899478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.899478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.237030 (E_RNA) where: Base-Base interactions energy: -698.467 where: short stacking energy: -294.066 Base-Backbone interact. energy: -1.038 local terms energy: -294.732788 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -983.785298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.785298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.723137 (E_RNA) where: Base-Base interactions energy: -680.603 where: short stacking energy: -290.781 Base-Backbone interact. energy: -1.455 local terms energy: -302.665175 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -92.455 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -960.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.187597 (E_RNA) where: Base-Base interactions energy: -666.519 where: short stacking energy: -280.232 Base-Backbone interact. energy: -0.301 local terms energy: -294.367024 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -86.504 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -856.142912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.142912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.213854 (E_RNA) where: Base-Base interactions energy: -579.855 where: short stacking energy: -246.736 Base-Backbone interact. energy: -0.063 local terms energy: -277.296067 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -841.113633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.113633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.685700 (E_RNA) where: Base-Base interactions energy: -566.683 where: short stacking energy: -240.003 Base-Backbone interact. energy: -0.804 local terms energy: -275.198316 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -76.418 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -830.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.284525 (E_RNA) where: Base-Base interactions energy: -576.697 where: short stacking energy: -239.671 Base-Backbone interact. energy: 1.135 local terms energy: -256.722541 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -814.064752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.064752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.234072 (E_RNA) where: Base-Base interactions energy: -553.247 where: short stacking energy: -226.790 Base-Backbone interact. energy: -0.761 local terms energy: -261.226174 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -62.077 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1103.125724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.125724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.956698 (E_RNA) where: Base-Base interactions energy: -755.768 where: short stacking energy: -346.158 Base-Backbone interact. energy: -0.679 local terms energy: -347.509069 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -106.015 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1082.738586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.738586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.553211 (E_RNA) where: Base-Base interactions energy: -748.158 where: short stacking energy: -337.248 Base-Backbone interact. energy: 0.023 local terms energy: -335.418755 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -104.640 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1023.700545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.700545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.213572 (E_RNA) where: Base-Base interactions energy: -714.703 where: short stacking energy: -288.540 Base-Backbone interact. energy: -2.300 local terms energy: -307.210570 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -87.163 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1069.506031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.506031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.429933 (E_RNA) where: Base-Base interactions energy: -740.439 where: short stacking energy: -322.644 Base-Backbone interact. energy: -0.098 local terms energy: -329.893014 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -97.256 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -960.443194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.443194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.489604 (E_RNA) where: Base-Base interactions energy: -661.269 where: short stacking energy: -274.964 Base-Backbone interact. energy: -1.825 local terms energy: -298.395650 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -43.571 tors. eta vs tors. theta energy: -82.329 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -976.367890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.367890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.384498 (E_RNA) where: Base-Base interactions energy: -686.258 where: short stacking energy: -292.011 Base-Backbone interact. energy: -1.026 local terms energy: -290.100733 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -86.728 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -861.057329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.911801 (E_RNA) where: Base-Base interactions energy: -598.556 where: short stacking energy: -255.307 Base-Backbone interact. energy: -0.294 local terms energy: -263.061569 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -74.595 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -866.891314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.891314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.833945 (E_RNA) where: Base-Base interactions energy: -609.629 where: short stacking energy: -257.083 Base-Backbone interact. energy: -0.262 local terms energy: -257.942231 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -73.557 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -812.625023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.625023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.174433 (E_RNA) where: Base-Base interactions energy: -551.049 where: short stacking energy: -234.552 Base-Backbone interact. energy: 0.568 local terms energy: -263.693242 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -75.200 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -852.150304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.150304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.178499 (E_RNA) where: Base-Base interactions energy: -601.303 where: short stacking energy: -258.666 Base-Backbone interact. energy: -1.194 local terms energy: -250.681804 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -78.824 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1103.814540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.814540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.305183 (E_RNA) where: Base-Base interactions energy: -770.957 where: short stacking energy: -325.406 Base-Backbone interact. energy: -0.924 local terms energy: -332.423835 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -104.470 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1070.306052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.306052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.924583 (E_RNA) where: Base-Base interactions energy: -738.903 where: short stacking energy: -318.929 Base-Backbone interact. energy: -1.248 local terms energy: -330.773649 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -101.200 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1027.773913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.773913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.870165 (E_RNA) where: Base-Base interactions energy: -710.439 where: short stacking energy: -296.803 Base-Backbone interact. energy: -1.526 local terms energy: -316.905096 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -94.813 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1029.566846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.566846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.226205 (E_RNA) where: Base-Base interactions energy: -710.155 where: short stacking energy: -296.840 Base-Backbone interact. energy: 0.124 local terms energy: -321.195689 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -49.322 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -945.089334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.089334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.069968 (E_RNA) where: Base-Base interactions energy: -648.566 where: short stacking energy: -276.674 Base-Backbone interact. energy: 1.040 local terms energy: -298.543919 where: bonds (distance) C4'-P energy: -58.961 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -993.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.110445 (E_RNA) where: Base-Base interactions energy: -694.035 where: short stacking energy: -293.220 Base-Backbone interact. energy: -2.200 local terms energy: -298.874748 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -85.918 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -845.393038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.393038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.593889 (E_RNA) where: Base-Base interactions energy: -575.770 where: short stacking energy: -250.969 Base-Backbone interact. energy: -0.707 local terms energy: -270.116469 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -71.949 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -850.310131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.310131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.523107 (E_RNA) where: Base-Base interactions energy: -593.729 where: short stacking energy: -253.452 Base-Backbone interact. energy: -0.860 local terms energy: -256.934449 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -840.332162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.332162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.592410 (E_RNA) where: Base-Base interactions energy: -581.381 where: short stacking energy: -244.385 Base-Backbone interact. energy: -0.621 local terms energy: -261.590494 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -796.642157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.642157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.649804 (E_RNA) where: Base-Base interactions energy: -553.333 where: short stacking energy: -244.033 Base-Backbone interact. energy: 0.134 local terms energy: -244.450402 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1110.617974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.617974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.240506 (E_RNA) where: Base-Base interactions energy: -753.075 where: short stacking energy: -332.676 Base-Backbone interact. energy: -3.603 local terms energy: -354.562931 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -73.067 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -104.617 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1072.648654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.648654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.923466 (E_RNA) where: Base-Base interactions energy: -731.472 where: short stacking energy: -314.503 Base-Backbone interact. energy: -1.689 local terms energy: -340.762230 where: bonds (distance) C4'-P energy: -60.792 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -100.063 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1032.667812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.667812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.568335 (E_RNA) where: Base-Base interactions energy: -726.359 where: short stacking energy: -311.424 Base-Backbone interact. energy: 1.176 local terms energy: -308.385290 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -89.520 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: 206 Temperature: 1.050000 Total energy: -1035.162897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.162897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.853667 (E_RNA) where: Base-Base interactions energy: -722.772 where: short stacking energy: -295.887 Base-Backbone interact. energy: -0.943 local terms energy: -312.138951 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -90.752 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -975.106366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.106366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.572118 (E_RNA) where: Base-Base interactions energy: -682.389 where: short stacking energy: -302.741 Base-Backbone interact. energy: -1.386 local terms energy: -292.797141 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -91.129 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -900.120647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.120647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.246176 (E_RNA) where: Base-Base interactions energy: -603.942 where: short stacking energy: -257.545 Base-Backbone interact. energy: -0.406 local terms energy: -296.897645 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -887.982758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.982758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.943302 (E_RNA) where: Base-Base interactions energy: -612.374 where: short stacking energy: -266.867 Base-Backbone interact. energy: -0.754 local terms energy: -275.814768 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -79.189 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -826.116310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.116310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.730773 (E_RNA) where: Base-Base interactions energy: -576.548 where: short stacking energy: -251.607 Base-Backbone interact. energy: -0.509 local terms energy: -250.674238 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -60.331 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -831.512616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.512616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.328859 (E_RNA) where: Base-Base interactions energy: -568.704 where: short stacking energy: -246.036 Base-Backbone interact. energy: -0.616 local terms energy: -264.009652 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -812.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.914532 (E_RNA) where: Base-Base interactions energy: -555.380 where: short stacking energy: -235.619 Base-Backbone interact. energy: -0.179 local terms energy: -258.355602 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -67.594 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1101.129546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.129546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.493407 (E_RNA) where: Base-Base interactions energy: -756.832 where: short stacking energy: -325.036 Base-Backbone interact. energy: 1.433 local terms energy: -346.094026 where: bonds (distance) C4'-P energy: -66.476 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -54.348 tors. eta vs tors. theta energy: -101.246 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1061.906485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.906485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.796162 (E_RNA) where: Base-Base interactions energy: -735.572 where: short stacking energy: -304.003 Base-Backbone interact. energy: -1.423 local terms energy: -325.801081 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -95.998 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1017.259551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.259551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.751105 (E_RNA) where: Base-Base interactions energy: -712.732 where: short stacking energy: -316.896 Base-Backbone interact. energy: -0.592 local terms energy: -304.427066 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -88.736 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1014.339120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.339120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.241058 (E_RNA) where: Base-Base interactions energy: -713.835 where: short stacking energy: -293.585 Base-Backbone interact. energy: -0.745 local terms energy: -300.660799 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -88.224 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -979.383858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.383858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.848814 (E_RNA) where: Base-Base interactions energy: -710.534 where: short stacking energy: -286.389 Base-Backbone interact. energy: 1.919 local terms energy: -272.234170 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -85.293 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -881.681300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.681300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.332001 (E_RNA) where: Base-Base interactions energy: -591.854 where: short stacking energy: -254.360 Base-Backbone interact. energy: -1.074 local terms energy: -289.403990 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -885.146519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.974476 (E_RNA) where: Base-Base interactions energy: -608.352 where: short stacking energy: -262.654 Base-Backbone interact. energy: 0.233 local terms energy: -277.855777 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -75.752 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -844.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.974266 (E_RNA) where: Base-Base interactions energy: -592.068 where: short stacking energy: -260.658 Base-Backbone interact. energy: -0.341 local terms energy: -252.565027 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -828.572746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.572746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.297287 (E_RNA) where: Base-Base interactions energy: -568.075 where: short stacking energy: -239.180 Base-Backbone interact. energy: -0.023 local terms energy: -261.199257 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -71.895 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -818.541332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.541332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.953210 (E_RNA) where: Base-Base interactions energy: -565.092 where: short stacking energy: -237.851 Base-Backbone interact. energy: -2.385 local terms energy: -252.476025 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1111.275959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.275959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.714909 (E_RNA) where: Base-Base interactions energy: -747.154 where: short stacking energy: -338.918 Base-Backbone interact. energy: -1.185 local terms energy: -363.376338 where: bonds (distance) C4'-P energy: -63.969 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -54.125 tors. eta vs tors. theta energy: -104.371 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1056.666333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.666333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.057472 (E_RNA) where: Base-Base interactions energy: -732.768 where: short stacking energy: -315.012 Base-Backbone interact. energy: 0.569 local terms energy: -324.858848 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -97.394 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1040.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.698920 (E_RNA) where: Base-Base interactions energy: -715.182 where: short stacking energy: -308.708 Base-Backbone interact. energy: -1.054 local terms energy: -324.462722 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1011.228716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.228716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.627180 (E_RNA) where: Base-Base interactions energy: -709.992 where: short stacking energy: -303.504 Base-Backbone interact. energy: -1.306 local terms energy: -300.329195 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -92.496 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -998.683712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.683712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.622768 (E_RNA) where: Base-Base interactions energy: -700.279 where: short stacking energy: -278.400 Base-Backbone interact. energy: -1.921 local terms energy: -297.422782 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -84.380 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -925.231557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.231557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.146737 (E_RNA) where: Base-Base interactions energy: -641.174 where: short stacking energy: -276.310 Base-Backbone interact. energy: -0.426 local terms energy: -284.546239 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -86.921 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -913.798212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.798212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.614458 (E_RNA) where: Base-Base interactions energy: -617.831 where: short stacking energy: -278.635 Base-Backbone interact. energy: -0.236 local terms energy: -296.547594 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -79.546 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -843.697167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.697167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.059916 (E_RNA) where: Base-Base interactions energy: -579.647 where: short stacking energy: -244.786 Base-Backbone interact. energy: -0.579 local terms energy: -264.833555 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -793.109838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.109838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.393126 (E_RNA) where: Base-Base interactions energy: -540.719 where: short stacking energy: -227.370 Base-Backbone interact. energy: -0.691 local terms energy: -252.983926 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -808.880836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.880836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.748677 (E_RNA) where: Base-Base interactions energy: -551.327 where: short stacking energy: -251.665 Base-Backbone interact. energy: -0.730 local terms energy: -259.691596 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1096.215558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.215558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.595657 (E_RNA) where: Base-Base interactions energy: -761.978 where: short stacking energy: -321.549 Base-Backbone interact. energy: -1.267 local terms energy: -333.350100 where: bonds (distance) C4'-P energy: -65.882 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -105.833 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1055.851564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.851564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.910613 (E_RNA) where: Base-Base interactions energy: -735.683 where: short stacking energy: -334.833 Base-Backbone interact. energy: -0.316 local terms energy: -319.910895 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -104.700 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1029.093094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.093094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.458549 (E_RNA) where: Base-Base interactions energy: -706.230 where: short stacking energy: -300.719 Base-Backbone interact. energy: -0.311 local terms energy: -322.917433 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -67.570 flat angles P-C4'-P energy: -52.991 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1020.864095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.864095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.701169 (E_RNA) where: Base-Base interactions energy: -713.386 where: short stacking energy: -268.622 Base-Backbone interact. energy: 0.449 local terms energy: -308.764292 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -89.140 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -960.247154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.247154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.694326 (E_RNA) where: Base-Base interactions energy: -660.441 where: short stacking energy: -296.291 Base-Backbone interact. energy: -1.276 local terms energy: -298.976608 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -67.677 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -896.633893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.633893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.070375 (E_RNA) where: Base-Base interactions energy: -600.990 where: short stacking energy: -263.810 Base-Backbone interact. energy: -0.464 local terms energy: -298.616906 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -873.180798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.180798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.084733 (E_RNA) where: Base-Base interactions energy: -601.051 where: short stacking energy: -249.801 Base-Backbone interact. energy: -0.510 local terms energy: -272.523357 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -824.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.180620 (E_RNA) where: Base-Base interactions energy: -558.577 where: short stacking energy: -233.248 Base-Backbone interact. energy: -1.169 local terms energy: -265.434402 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -821.498988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.498988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.942405 (E_RNA) where: Base-Base interactions energy: -583.605 where: short stacking energy: -241.443 Base-Backbone interact. energy: 1.373 local terms energy: -239.710329 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -63.239 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -67.376 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -809.782619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.782619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.083568 (E_RNA) where: Base-Base interactions energy: -548.229 where: short stacking energy: -228.876 Base-Backbone interact. energy: -1.235 local terms energy: -263.619369 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1062.634571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.634571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.898457 (E_RNA) where: Base-Base interactions energy: -726.298 where: short stacking energy: -329.762 Base-Backbone interact. energy: 0.633 local terms energy: -338.233415 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -67.207 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -96.363 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1090.713295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.713295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.657257 (E_RNA) where: Base-Base interactions energy: -757.571 where: short stacking energy: -327.260 Base-Backbone interact. energy: 0.567 local terms energy: -335.653789 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -66.662 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -101.960 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: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1029.048060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.048060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.649549 (E_RNA) where: Base-Base interactions energy: -734.392 where: short stacking energy: -307.805 Base-Backbone interact. energy: -2.404 local terms energy: -293.854308 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -93.550 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1011.354976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.354976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.323965 (E_RNA) where: Base-Base interactions energy: -703.821 where: short stacking energy: -305.027 Base-Backbone interact. energy: 1.075 local terms energy: -309.578218 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -90.503 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -962.740385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.740385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.657704 (E_RNA) where: Base-Base interactions energy: -666.867 where: short stacking energy: -281.373 Base-Backbone interact. energy: -1.326 local terms energy: -296.464349 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -88.268 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -910.348752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.348752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.312599 (E_RNA) where: Base-Base interactions energy: -627.504 where: short stacking energy: -277.858 Base-Backbone interact. energy: 1.623 local terms energy: -285.431997 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -77.554 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -873.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.188418 (E_RNA) where: Base-Base interactions energy: -587.870 where: short stacking energy: -260.868 Base-Backbone interact. energy: -1.037 local terms energy: -285.281957 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -80.328 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -832.666779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.666779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.060564 (E_RNA) where: Base-Base interactions energy: -580.378 where: short stacking energy: -245.265 Base-Backbone interact. energy: -1.154 local terms energy: -252.528469 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -798.335892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.335892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.556251 (E_RNA) where: Base-Base interactions energy: -549.434 where: short stacking energy: -237.404 Base-Backbone interact. energy: 0.017 local terms energy: -250.139212 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -795.579345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.579345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.400371 (E_RNA) where: Base-Base interactions energy: -533.213 where: short stacking energy: -229.669 Base-Backbone interact. energy: -1.483 local terms energy: -262.704505 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -59.273 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1071.287399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.287399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.656401 (E_RNA) where: Base-Base interactions energy: -746.050 where: short stacking energy: -326.525 Base-Backbone interact. energy: -2.092 local terms energy: -324.513699 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -100.773 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: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1078.020040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.020040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.781018 (E_RNA) where: Base-Base interactions energy: -759.172 where: short stacking energy: -317.898 Base-Backbone interact. energy: -2.866 local terms energy: -316.742720 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -99.899 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1048.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.246268 (E_RNA) where: Base-Base interactions energy: -716.424 where: short stacking energy: -298.921 Base-Backbone interact. energy: -1.299 local terms energy: -331.523169 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -94.094 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -971.041505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.041505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.478316 (E_RNA) where: Base-Base interactions energy: -669.648 where: short stacking energy: -280.577 Base-Backbone interact. energy: -0.998 local terms energy: -300.832272 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -88.042 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -970.938355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.938355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.038031 (E_RNA) where: Base-Base interactions energy: -666.935 where: short stacking energy: -263.985 Base-Backbone interact. energy: -1.827 local terms energy: -303.275950 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -88.937 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -915.074705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.074705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.955034 (E_RNA) where: Base-Base interactions energy: -630.173 where: short stacking energy: -259.410 Base-Backbone interact. energy: -0.826 local terms energy: -285.955856 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -897.233076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.233076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.702414 (E_RNA) where: Base-Base interactions energy: -605.577 where: short stacking energy: -262.440 Base-Backbone interact. energy: -2.043 local terms energy: -291.082424 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -79.939 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -859.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.260086 (E_RNA) where: Base-Base interactions energy: -595.063 where: short stacking energy: -256.689 Base-Backbone interact. energy: -0.208 local terms energy: -265.988922 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -840.618724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.618724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.568540 (E_RNA) where: Base-Base interactions energy: -577.444 where: short stacking energy: -248.119 Base-Backbone interact. energy: -0.280 local terms energy: -263.845238 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -771.905488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.905488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.937962 (E_RNA) where: Base-Base interactions energy: -530.360 where: short stacking energy: -220.658 Base-Backbone interact. energy: 0.586 local terms energy: -248.163771 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1107.705140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.705140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.065376 (E_RNA) where: Base-Base interactions energy: -770.566 where: short stacking energy: -342.886 Base-Backbone interact. energy: -0.268 local terms energy: -337.231032 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -106.851 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1058.602620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.602620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.376073 (E_RNA) where: Base-Base interactions energy: -740.549 where: short stacking energy: -326.850 Base-Backbone interact. energy: -1.267 local terms energy: -317.560043 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -100.282 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1046.424701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.424701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.150583 (E_RNA) where: Base-Base interactions energy: -725.680 where: short stacking energy: -314.728 Base-Backbone interact. energy: -0.935 local terms energy: -321.534961 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -65.362 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -97.789 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1002.842738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.842738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.252444 (E_RNA) where: Base-Base interactions energy: -708.797 where: short stacking energy: -293.887 Base-Backbone interact. energy: -1.354 local terms energy: -293.101628 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -95.717 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -943.631368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.631368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.044841 (E_RNA) where: Base-Base interactions energy: -638.193 where: short stacking energy: -273.476 Base-Backbone interact. energy: -0.062 local terms energy: -306.789606 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -67.204 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -85.456 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -912.900041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.900041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.579276 (E_RNA) where: Base-Base interactions energy: -613.657 where: short stacking energy: -266.434 Base-Backbone interact. energy: -1.678 local terms energy: -298.244458 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -864.942310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.942310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.561830 (E_RNA) where: Base-Base interactions energy: -596.465 where: short stacking energy: -251.340 Base-Backbone interact. energy: -0.320 local terms energy: -268.776910 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -71.898 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -833.022033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.022033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.348651 (E_RNA) where: Base-Base interactions energy: -576.677 where: short stacking energy: -246.996 Base-Backbone interact. energy: -0.750 local terms energy: -259.922167 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -842.932019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.932019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.658948 (E_RNA) where: Base-Base interactions energy: -590.246 where: short stacking energy: -253.939 Base-Backbone interact. energy: 0.942 local terms energy: -256.355524 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -826.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.789039 (E_RNA) where: Base-Base interactions energy: -574.528 where: short stacking energy: -260.424 Base-Backbone interact. energy: -1.683 local terms energy: -255.578766 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1103.081459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.081459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.623760 (E_RNA) where: Base-Base interactions energy: -761.077 where: short stacking energy: -341.918 Base-Backbone interact. energy: -2.444 local terms energy: -340.103331 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -103.862 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1064.095927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.095927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.867939 (E_RNA) where: Base-Base interactions energy: -732.817 where: short stacking energy: -307.142 Base-Backbone interact. energy: -1.478 local terms energy: -330.572660 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -90.516 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1042.269886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.269886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.724053 (E_RNA) where: Base-Base interactions energy: -732.009 where: short stacking energy: -331.290 Base-Backbone interact. energy: -1.551 local terms energy: -309.163903 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -94.828 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -963.936858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.936858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.775303 (E_RNA) where: Base-Base interactions energy: -660.650 where: short stacking energy: -290.344 Base-Backbone interact. energy: -0.380 local terms energy: -303.745919 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -93.383 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -978.447988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.447988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.450007 (E_RNA) where: Base-Base interactions energy: -681.785 where: short stacking energy: -288.164 Base-Backbone interact. energy: -0.835 local terms energy: -296.830310 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -91.145 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -935.485964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.485964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.877788 (E_RNA) where: Base-Base interactions energy: -635.090 where: short stacking energy: -280.475 Base-Backbone interact. energy: -1.936 local terms energy: -299.851553 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -87.716 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -908.284201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.284201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.602320 (E_RNA) where: Base-Base interactions energy: -635.337 where: short stacking energy: -276.593 Base-Backbone interact. energy: -3.248 local terms energy: -271.017165 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -79.947 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -840.481727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.481727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.699867 (E_RNA) where: Base-Base interactions energy: -576.200 where: short stacking energy: -247.854 Base-Backbone interact. energy: -0.904 local terms energy: -264.595916 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -861.233402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.233402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.694462 (E_RNA) where: Base-Base interactions energy: -598.972 where: short stacking energy: -265.606 Base-Backbone interact. energy: -0.083 local terms energy: -266.639376 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -81.146 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -800.437633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.437633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.937495 (E_RNA) where: Base-Base interactions energy: -552.453 where: short stacking energy: -230.796 Base-Backbone interact. energy: 0.823 local terms energy: -250.307225 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -63.520 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1111.457203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.457203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.926620 (E_RNA) where: Base-Base interactions energy: -772.679 where: short stacking energy: -332.529 Base-Backbone interact. energy: -1.164 local terms energy: -338.083568 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -100.999 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1056.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.793103 (E_RNA) where: Base-Base interactions energy: -719.837 where: short stacking energy: -324.553 Base-Backbone interact. energy: 3.117 local terms energy: -341.072579 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -99.904 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1038.252037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.252037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.566756 (E_RNA) where: Base-Base interactions energy: -718.285 where: short stacking energy: -323.170 Base-Backbone interact. energy: -0.624 local terms energy: -319.658025 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -956.463580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.463580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.379611 (E_RNA) where: Base-Base interactions energy: -650.886 where: short stacking energy: -281.734 Base-Backbone interact. energy: -0.773 local terms energy: -305.720487 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -89.353 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: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -999.511701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.511701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.236959 (E_RNA) where: Base-Base interactions energy: -691.063 where: short stacking energy: -280.991 Base-Backbone interact. energy: -0.622 local terms energy: -308.552453 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -925.896574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.896574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.549742 (E_RNA) where: Base-Base interactions energy: -635.668 where: short stacking energy: -278.459 Base-Backbone interact. energy: 0.685 local terms energy: -292.567426 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -86.259 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -893.152275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.152275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.365633 (E_RNA) where: Base-Base interactions energy: -611.150 where: short stacking energy: -261.474 Base-Backbone interact. energy: -0.973 local terms energy: -283.242769 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -74.013 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -846.759324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.759324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.650848 (E_RNA) where: Base-Base interactions energy: -579.142 where: short stacking energy: -255.472 Base-Backbone interact. energy: -1.400 local terms energy: -268.109115 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -78.312 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -816.240578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.240578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.396104 (E_RNA) where: Base-Base interactions energy: -577.884 where: short stacking energy: -232.934 Base-Backbone interact. energy: -2.003 local terms energy: -237.508722 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -63.712 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -816.198782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.198782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.835849 (E_RNA) where: Base-Base interactions energy: -563.989 where: short stacking energy: -226.475 Base-Backbone interact. energy: -1.217 local terms energy: -252.629689 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1119.052816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.052816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.352352 (E_RNA) where: Base-Base interactions energy: -772.105 where: short stacking energy: -333.647 Base-Backbone interact. energy: -1.638 local terms energy: -345.609484 where: bonds (distance) C4'-P energy: -65.786 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -68.312 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -102.339 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1050.206626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.206626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.455994 (E_RNA) where: Base-Base interactions energy: -721.574 where: short stacking energy: -303.394 Base-Backbone interact. energy: -1.637 local terms energy: -327.244893 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -91.969 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1051.258339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.258339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.223167 (E_RNA) where: Base-Base interactions energy: -726.417 where: short stacking energy: -325.422 Base-Backbone interact. energy: -0.261 local terms energy: -325.545592 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -96.567 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1018.046644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.046644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.615394 (E_RNA) where: Base-Base interactions energy: -703.078 where: short stacking energy: -291.761 Base-Backbone interact. energy: -1.765 local terms energy: -313.772699 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -936.860184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.860184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.779842 (E_RNA) where: Base-Base interactions energy: -638.770 where: short stacking energy: -275.144 Base-Backbone interact. energy: -0.390 local terms energy: -298.620596 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -83.838 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -940.752775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.752775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.005814 (E_RNA) where: Base-Base interactions energy: -659.945 where: short stacking energy: -281.984 Base-Backbone interact. energy: -2.198 local terms energy: -279.862068 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -88.584 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -861.740538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.740538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.976683 (E_RNA) where: Base-Base interactions energy: -601.246 where: short stacking energy: -269.239 Base-Backbone interact. energy: -0.410 local terms energy: -261.321417 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -72.348 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -820.492900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.492900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.272601 (E_RNA) where: Base-Base interactions energy: -565.903 where: short stacking energy: -236.967 Base-Backbone interact. energy: -1.855 local terms energy: -253.514341 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -829.265287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.265287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.018920 (E_RNA) where: Base-Base interactions energy: -564.849 where: short stacking energy: -233.621 Base-Backbone interact. energy: 1.040 local terms energy: -268.209836 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -833.146535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.146535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.570759 (E_RNA) where: Base-Base interactions energy: -581.965 where: short stacking energy: -262.197 Base-Backbone interact. energy: -0.060 local terms energy: -252.545893 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1103.820261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.820261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.575551 (E_RNA) where: Base-Base interactions energy: -774.409 where: short stacking energy: -340.554 Base-Backbone interact. energy: -1.954 local terms energy: -328.212353 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -103.617 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1069.962857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.962857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.871688 (E_RNA) where: Base-Base interactions energy: -738.599 where: short stacking energy: -321.423 Base-Backbone interact. energy: -0.644 local terms energy: -331.628787 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -99.404 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1034.494076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.494076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.072817 (E_RNA) where: Base-Base interactions energy: -714.865 where: short stacking energy: -305.757 Base-Backbone interact. energy: -0.376 local terms energy: -319.831700 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -93.537 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1027.940319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.940319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.326470 (E_RNA) where: Base-Base interactions energy: -714.876 where: short stacking energy: -306.202 Base-Backbone interact. energy: -0.516 local terms energy: -312.934240 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -96.478 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -980.282951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.282951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.874564 (E_RNA) where: Base-Base interactions energy: -686.110 where: short stacking energy: -304.993 Base-Backbone interact. energy: -1.217 local terms energy: -293.547477 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -93.481 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -947.355731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.355731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.362496 (E_RNA) where: Base-Base interactions energy: -652.084 where: short stacking energy: -282.338 Base-Backbone interact. energy: -0.796 local terms energy: -295.482630 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -83.829 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -860.025399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.025399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.447298 (E_RNA) where: Base-Base interactions energy: -586.886 where: short stacking energy: -240.033 Base-Backbone interact. energy: 1.813 local terms energy: -276.374178 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -834.234531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.234531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.371645 (E_RNA) where: Base-Base interactions energy: -579.292 where: short stacking energy: -257.375 Base-Backbone interact. energy: -1.771 local terms energy: -254.308014 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -842.693220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.693220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.024321 (E_RNA) where: Base-Base interactions energy: -580.001 where: short stacking energy: -245.488 Base-Backbone interact. energy: -1.295 local terms energy: -262.728697 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -796.501415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.501415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.389730 (E_RNA) where: Base-Base interactions energy: -559.448 where: short stacking energy: -239.730 Base-Backbone interact. energy: -0.464 local terms energy: -237.478024 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -60.924 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1118.029162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.029162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.320421 (E_RNA) where: Base-Base interactions energy: -780.166 where: short stacking energy: -337.085 Base-Backbone interact. energy: -0.658 local terms energy: -337.496754 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -101.452 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1058.255138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.255138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.179237 (E_RNA) where: Base-Base interactions energy: -734.373 where: short stacking energy: -309.588 Base-Backbone interact. energy: -1.126 local terms energy: -324.681020 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: 1.924 (S_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: 217 Temperature: 1.000000 Total energy: -1031.882594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.882594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.286773 (E_RNA) where: Base-Base interactions energy: -704.961 where: short stacking energy: -315.439 Base-Backbone interact. energy: 0.435 local terms energy: -327.760440 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -98.677 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1028.879340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.195113 (E_RNA) where: Base-Base interactions energy: -718.473 where: short stacking energy: -303.232 Base-Backbone interact. energy: -0.472 local terms energy: -310.250001 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -92.522 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -982.550213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.550213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.952520 (E_RNA) where: Base-Base interactions energy: -677.588 where: short stacking energy: -283.140 Base-Backbone interact. energy: -0.588 local terms energy: -304.776366 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -897.278942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.278942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.122388 (E_RNA) where: Base-Base interactions energy: -615.647 where: short stacking energy: -278.560 Base-Backbone interact. energy: -0.770 local terms energy: -281.705087 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -80.631 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -929.115707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.115707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.089651 (E_RNA) where: Base-Base interactions energy: -653.759 where: short stacking energy: -278.653 Base-Backbone interact. energy: -1.210 local terms energy: -275.120224 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -861.788724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.788724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.906775 (E_RNA) where: Base-Base interactions energy: -573.662 where: short stacking energy: -253.803 Base-Backbone interact. energy: -0.467 local terms energy: -288.777409 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -821.874661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.874661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.217402 (E_RNA) where: Base-Base interactions energy: -562.913 where: short stacking energy: -231.381 Base-Backbone interact. energy: -0.547 local terms energy: -260.757868 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -66.921 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -836.519942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.519942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.915331 (E_RNA) where: Base-Base interactions energy: -569.406 where: short stacking energy: -237.116 Base-Backbone interact. energy: -0.450 local terms energy: -268.059217 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1112.480554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.480554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.757042 (E_RNA) where: Base-Base interactions energy: -766.931 where: short stacking energy: -330.200 Base-Backbone interact. energy: -0.463 local terms energy: -345.363290 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -104.770 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1064.720980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.720980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.502879 (E_RNA) where: Base-Base interactions energy: -746.002 where: short stacking energy: -320.261 Base-Backbone interact. energy: 1.319 local terms energy: -320.819782 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -96.147 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1034.275224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.844301 (E_RNA) where: Base-Base interactions energy: -706.007 where: short stacking energy: -315.938 Base-Backbone interact. energy: -0.798 local terms energy: -328.039900 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -97.111 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1035.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.280522 (E_RNA) where: Base-Base interactions energy: -692.262 where: short stacking energy: -302.355 Base-Backbone interact. energy: -0.813 local terms energy: -343.206124 where: bonds (distance) C4'-P energy: -67.450 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -72.143 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -99.083 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -995.521008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.521008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.379667 (E_RNA) where: Base-Base interactions energy: -687.957 where: short stacking energy: -295.415 Base-Backbone interact. energy: -0.488 local terms energy: -307.935134 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -94.595 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -924.295221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.295221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.590123 (E_RNA) where: Base-Base interactions energy: -639.566 where: short stacking energy: -271.748 Base-Backbone interact. energy: -0.716 local terms energy: -285.308937 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -84.376 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -857.825069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.825069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.679680 (E_RNA) where: Base-Base interactions energy: -570.750 where: short stacking energy: -241.411 Base-Backbone interact. energy: -1.026 local terms energy: -286.903673 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -886.302447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.302447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.844620 (E_RNA) where: Base-Base interactions energy: -623.033 where: short stacking energy: -256.493 Base-Backbone interact. energy: -1.066 local terms energy: -262.744998 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -833.173077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.173077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.704387 (E_RNA) where: Base-Base interactions energy: -585.758 where: short stacking energy: -238.482 Base-Backbone interact. energy: -1.015 local terms energy: -246.931148 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -812.616611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.616611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.926460 (E_RNA) where: Base-Base interactions energy: -563.080 where: short stacking energy: -251.034 Base-Backbone interact. energy: -0.646 local terms energy: -250.200178 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1106.325226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.325226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.433196 (E_RNA) where: Base-Base interactions energy: -760.093 where: short stacking energy: -345.993 Base-Backbone interact. energy: -1.094 local terms energy: -346.246396 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -109.658 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1058.943469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.943469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.845001 (E_RNA) where: Base-Base interactions energy: -726.529 where: short stacking energy: -309.875 Base-Backbone interact. energy: 0.008 local terms energy: -334.324600 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -94.754 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1038.170156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.170156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.321092 (E_RNA) where: Base-Base interactions energy: -713.201 where: short stacking energy: -311.913 Base-Backbone interact. energy: 0.546 local terms energy: -326.666241 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -66.963 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -95.368 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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1003.963515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.963515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.956880 (E_RNA) where: Base-Base interactions energy: -696.233 where: short stacking energy: -296.674 Base-Backbone interact. energy: -1.610 local terms energy: -307.113376 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -95.395 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1003.673755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.673755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.847591 (E_RNA) where: Base-Base interactions energy: -690.980 where: short stacking energy: -290.758 Base-Backbone interact. energy: -1.896 local terms energy: -311.971378 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -100.445 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -911.405490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.405490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.013078 (E_RNA) where: Base-Base interactions energy: -627.095 where: short stacking energy: -273.090 Base-Backbone interact. energy: -2.558 local terms energy: -282.360186 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -83.026 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -876.465630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.465630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.142196 (E_RNA) where: Base-Base interactions energy: -606.489 where: short stacking energy: -259.768 Base-Backbone interact. energy: -0.369 local terms energy: -270.283839 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -72.463 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -834.758980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.758980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.406773 (E_RNA) where: Base-Base interactions energy: -565.200 where: short stacking energy: -222.675 Base-Backbone interact. energy: -0.263 local terms energy: -270.943995 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -72.995 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -835.871286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.871286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.797316 (E_RNA) where: Base-Base interactions energy: -582.331 where: short stacking energy: -244.388 Base-Backbone interact. energy: -1.868 local terms energy: -252.598495 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -801.221285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.221285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.199858 (E_RNA) where: Base-Base interactions energy: -544.291 where: short stacking energy: -221.840 Base-Backbone interact. energy: 1.659 local terms energy: -260.567350 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1082.820909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.820909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.656709 (E_RNA) where: Base-Base interactions energy: -757.480 where: short stacking energy: -340.296 Base-Backbone interact. energy: -1.438 local terms energy: -327.738226 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -66.452 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -97.744 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1086.228380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.228380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.572458 (E_RNA) where: Base-Base interactions energy: -752.271 where: short stacking energy: -331.876 Base-Backbone interact. energy: -0.289 local terms energy: -335.012520 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -105.997 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1019.743672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.743672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.337172 (E_RNA) where: Base-Base interactions energy: -702.648 where: short stacking energy: -302.567 Base-Backbone interact. energy: -0.187 local terms energy: -317.502855 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -66.258 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -89.962 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1007.229003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.229003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.216109 (E_RNA) where: Base-Base interactions energy: -694.904 where: short stacking energy: -314.879 Base-Backbone interact. energy: -0.712 local terms energy: -312.600236 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -104.489 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1010.865045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.865045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.608600 (E_RNA) where: Base-Base interactions energy: -675.385 where: short stacking energy: -295.281 Base-Backbone interact. energy: -0.463 local terms energy: -335.760901 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -97.530 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -895.595246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.595246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.814700 (E_RNA) where: Base-Base interactions energy: -631.656 where: short stacking energy: -276.967 Base-Backbone interact. energy: -0.342 local terms energy: -264.816071 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -75.475 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -890.636647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.636647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.325237 (E_RNA) where: Base-Base interactions energy: -615.882 where: short stacking energy: -266.707 Base-Backbone interact. energy: -0.353 local terms energy: -276.090037 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -74.009 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -842.302475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.302475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.173026 (E_RNA) where: Base-Base interactions energy: -552.872 where: short stacking energy: -235.165 Base-Backbone interact. energy: -1.257 local terms energy: -289.044257 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -820.589043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.589043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.718340 (E_RNA) where: Base-Base interactions energy: -584.884 where: short stacking energy: -243.765 Base-Backbone interact. energy: 0.514 local terms energy: -237.348022 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -792.968987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.968987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.167335 (E_RNA) where: Base-Base interactions energy: -546.333 where: short stacking energy: -232.059 Base-Backbone interact. energy: 1.309 local terms energy: -249.143515 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1084.928629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.928629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.104858 (E_RNA) where: Base-Base interactions energy: -754.809 where: short stacking energy: -326.658 Base-Backbone interact. energy: -0.530 local terms energy: -330.765375 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -96.309 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1075.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.462088 (E_RNA) where: Base-Base interactions energy: -738.029 where: short stacking energy: -314.576 Base-Backbone interact. energy: -0.784 local terms energy: -337.648909 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -102.334 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1015.512935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.512935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.213634 (E_RNA) where: Base-Base interactions energy: -702.330 where: short stacking energy: -297.896 Base-Backbone interact. energy: 0.121 local terms energy: -314.005365 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -93.914 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1004.018741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.018741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.025349 (E_RNA) where: Base-Base interactions energy: -694.189 where: short stacking energy: -286.098 Base-Backbone interact. energy: -0.578 local terms energy: -310.258532 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -91.132 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1002.224918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.224918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.851558 (E_RNA) where: Base-Base interactions energy: -697.091 where: short stacking energy: -303.060 Base-Backbone interact. energy: -0.481 local terms energy: -305.279916 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -91.603 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -937.603037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.603037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.941518 (E_RNA) where: Base-Base interactions energy: -637.778 where: short stacking energy: -278.514 Base-Backbone interact. energy: -1.020 local terms energy: -300.143781 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -861.819875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.819875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.763004 (E_RNA) where: Base-Base interactions energy: -588.604 where: short stacking energy: -253.844 Base-Backbone interact. energy: 1.036 local terms energy: -277.195216 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -68.629 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -78.068 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -818.747612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.747612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.467390 (E_RNA) where: Base-Base interactions energy: -578.208 where: short stacking energy: -239.707 Base-Backbone interact. energy: -0.994 local terms energy: -241.266034 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -823.534922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.534922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.318546 (E_RNA) where: Base-Base interactions energy: -575.685 where: short stacking energy: -248.198 Base-Backbone interact. energy: -1.012 local terms energy: -247.621122 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -65.836 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -803.792915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.792915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.096859 (E_RNA) where: Base-Base interactions energy: -559.788 where: short stacking energy: -238.126 Base-Backbone interact. energy: 0.154 local terms energy: -246.462550 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -73.856 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1107.188917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.188917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.016690 (E_RNA) where: Base-Base interactions energy: -762.119 where: short stacking energy: -332.628 Base-Backbone interact. energy: -1.259 local terms energy: -344.639083 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -102.076 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: 222 Temperature: 0.950000 Total energy: -1088.570701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.570701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.349386 (E_RNA) where: Base-Base interactions energy: -738.720 where: short stacking energy: -325.304 Base-Backbone interact. energy: -0.819 local terms energy: -349.811098 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -57.346 tors. eta vs tors. theta energy: -103.430 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1028.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.092218 (E_RNA) where: Base-Base interactions energy: -708.343 where: short stacking energy: -299.298 Base-Backbone interact. energy: 0.120 local terms energy: -320.868291 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -93.801 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -991.041878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.041878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.539328 (E_RNA) where: Base-Base interactions energy: -684.715 where: short stacking energy: -287.847 Base-Backbone interact. energy: 0.758 local terms energy: -307.582552 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -51.197 tors. eta vs tors. theta energy: -87.502 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1017.539978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.539978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.177884 (E_RNA) where: Base-Base interactions energy: -697.402 where: short stacking energy: -300.789 Base-Backbone interact. energy: -0.434 local terms energy: -320.342510 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -63.124 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -975.707260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.707260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.479317 (E_RNA) where: Base-Base interactions energy: -668.873 where: short stacking energy: -286.960 Base-Backbone interact. energy: -0.981 local terms energy: -307.625437 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -69.658 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -86.451 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -850.986928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.986928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.970047 (E_RNA) where: Base-Base interactions energy: -579.642 where: short stacking energy: -242.548 Base-Backbone interact. energy: -1.163 local terms energy: -271.164347 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -846.837866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.837866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.031596 (E_RNA) where: Base-Base interactions energy: -558.143 where: short stacking energy: -236.085 Base-Backbone interact. energy: -0.985 local terms energy: -289.903806 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -828.391298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.391298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.405614 (E_RNA) where: Base-Base interactions energy: -577.678 where: short stacking energy: -239.374 Base-Backbone interact. energy: -0.632 local terms energy: -251.094753 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -64.319 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -790.346730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.346730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.527622 (E_RNA) where: Base-Base interactions energy: -527.011 where: short stacking energy: -214.569 Base-Backbone interact. energy: -0.587 local terms energy: -266.929729 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1109.470530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.470530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.340265 (E_RNA) where: Base-Base interactions energy: -767.886 where: short stacking energy: -331.705 Base-Backbone interact. energy: -1.595 local terms energy: -340.859524 where: bonds (distance) C4'-P energy: -66.328 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -106.252 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1059.619289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.619289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.341363 (E_RNA) where: Base-Base interactions energy: -732.270 where: short stacking energy: -312.761 Base-Backbone interact. energy: -1.329 local terms energy: -327.742860 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -66.792 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -101.139 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1007.322129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.322129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.129022 (E_RNA) where: Base-Base interactions energy: -686.962 where: short stacking energy: -303.831 Base-Backbone interact. energy: 3.339 local terms energy: -324.505938 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -91.066 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1046.851062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.851062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.378210 (E_RNA) where: Base-Base interactions energy: -727.742 where: short stacking energy: -307.829 Base-Backbone interact. energy: -0.605 local terms energy: -319.031806 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -95.756 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -961.214940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.214940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.257867 (E_RNA) where: Base-Base interactions energy: -661.388 where: short stacking energy: -283.586 Base-Backbone interact. energy: -1.678 local terms energy: -300.191770 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -84.943 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -922.394299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.394299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.804958 (E_RNA) where: Base-Base interactions energy: -638.175 where: short stacking energy: -268.259 Base-Backbone interact. energy: -0.875 local terms energy: -284.754196 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -878.375915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.375915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.239801 (E_RNA) where: Base-Base interactions energy: -591.136 where: short stacking energy: -268.278 Base-Backbone interact. energy: -1.924 local terms energy: -287.179666 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -83.834 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -851.750844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.548477 (E_RNA) where: Base-Base interactions energy: -579.706 where: short stacking energy: -242.457 Base-Backbone interact. energy: -0.295 local terms energy: -272.547385 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -82.786 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -802.019059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.019059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.700965 (E_RNA) where: Base-Base interactions energy: -560.470 where: short stacking energy: -231.760 Base-Backbone interact. energy: -2.124 local terms energy: -240.106802 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -807.108990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.108990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.166329 (E_RNA) where: Base-Base interactions energy: -557.803 where: short stacking energy: -242.684 Base-Backbone interact. energy: -1.083 local terms energy: -249.281067 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1104.780327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.780327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.856343 (E_RNA) where: Base-Base interactions energy: -773.966 where: short stacking energy: -319.636 Base-Backbone interact. energy: -1.608 local terms energy: -330.282533 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -103.739 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: 224 Temperature: 0.950000 Total energy: -1057.241764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.241764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.825126 (E_RNA) where: Base-Base interactions energy: -718.641 where: short stacking energy: -299.749 Base-Backbone interact. energy: -2.848 local terms energy: -336.336790 where: bonds (distance) C4'-P energy: -64.213 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -95.632 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1074.288780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.288780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.305627 (E_RNA) where: Base-Base interactions energy: -728.609 where: short stacking energy: -313.408 Base-Backbone interact. energy: 0.722 local terms energy: -347.418576 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -102.743 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -964.941128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.941128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.636602 (E_RNA) where: Base-Base interactions energy: -675.861 where: short stacking energy: -287.890 Base-Backbone interact. energy: -1.022 local terms energy: -288.754119 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -979.414585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.414585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.156356 (E_RNA) where: Base-Base interactions energy: -670.719 where: short stacking energy: -288.161 Base-Backbone interact. energy: -1.434 local terms energy: -308.003350 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -89.413 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -913.470320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.470320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.570081 (E_RNA) where: Base-Base interactions energy: -637.319 where: short stacking energy: -266.276 Base-Backbone interact. energy: -0.203 local terms energy: -277.048422 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -92.456 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -863.374690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.374690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.328560 (E_RNA) where: Base-Base interactions energy: -592.467 where: short stacking energy: -254.431 Base-Backbone interact. energy: -0.247 local terms energy: -272.614626 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -853.122052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.122052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.660309 (E_RNA) where: Base-Base interactions energy: -576.994 where: short stacking energy: -243.171 Base-Backbone interact. energy: -2.422 local terms energy: -274.244524 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -814.051396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.051396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.787589 (E_RNA) where: Base-Base interactions energy: -551.999 where: short stacking energy: -225.718 Base-Backbone interact. energy: -1.587 local terms energy: -262.202195 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -72.300 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -792.155828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.155828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.712862 (E_RNA) where: Base-Base interactions energy: -543.702 where: short stacking energy: -229.855 Base-Backbone interact. energy: -0.628 local terms energy: -249.382804 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1098.643338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.643338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.061424 (E_RNA) where: Base-Base interactions energy: -759.470 where: short stacking energy: -326.921 Base-Backbone interact. energy: -0.848 local terms energy: -338.743148 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -71.640 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -102.677 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1074.457273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.457273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.476656 (E_RNA) where: Base-Base interactions energy: -729.228 where: short stacking energy: -323.553 Base-Backbone interact. energy: -1.448 local terms energy: -344.800523 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -104.435 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1051.239632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.239632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.948523 (E_RNA) where: Base-Base interactions energy: -726.191 where: short stacking energy: -318.510 Base-Backbone interact. energy: -1.460 local terms energy: -324.298216 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -102.540 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -999.748089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.748089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.017772 (E_RNA) where: Base-Base interactions energy: -682.979 where: short stacking energy: -288.033 Base-Backbone interact. energy: -0.130 local terms energy: -316.908153 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -88.045 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -957.632842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.632842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.474660 (E_RNA) where: Base-Base interactions energy: -672.298 where: short stacking energy: -278.818 Base-Backbone interact. energy: -0.110 local terms energy: -286.066388 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -944.388589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.388589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.357512 (E_RNA) where: Base-Base interactions energy: -659.820 where: short stacking energy: -268.441 Base-Backbone interact. energy: -0.318 local terms energy: -285.219773 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -78.295 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -863.305388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.305388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.476420 (E_RNA) where: Base-Base interactions energy: -584.994 where: short stacking energy: -254.655 Base-Backbone interact. energy: -0.225 local terms energy: -279.256799 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -79.965 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -841.676319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.676319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.553089 (E_RNA) where: Base-Base interactions energy: -580.587 where: short stacking energy: -240.470 Base-Backbone interact. energy: -2.452 local terms energy: -259.513906 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -817.148322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.148322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.991666 (E_RNA) where: Base-Base interactions energy: -589.509 where: short stacking energy: -260.919 Base-Backbone interact. energy: 5.245 local terms energy: -233.727997 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -71.312 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -816.456755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.456755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.055152 (E_RNA) where: Base-Base interactions energy: -547.158 where: short stacking energy: -232.271 Base-Backbone interact. energy: -1.283 local terms energy: -269.614885 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -71.977 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1110.408687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.408687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.351292 (E_RNA) where: Base-Base interactions energy: -769.639 where: short stacking energy: -330.085 Base-Backbone interact. energy: -0.358 local terms energy: -341.353641 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -68.023 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -102.675 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1087.056552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.056552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.318333 (E_RNA) where: Base-Base interactions energy: -759.153 where: short stacking energy: -331.539 Base-Backbone interact. energy: -0.715 local terms energy: -328.450264 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -110.555 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1039.520288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.520288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.789480 (E_RNA) where: Base-Base interactions energy: -727.176 where: short stacking energy: -300.456 Base-Backbone interact. energy: 0.662 local terms energy: -314.275924 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -95.094 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1013.835698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.835698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.947323 (E_RNA) where: Base-Base interactions energy: -706.838 where: short stacking energy: -289.451 Base-Backbone interact. energy: 0.193 local terms energy: -307.302866 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -94.272 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -932.492060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.492060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.915253 (E_RNA) where: Base-Base interactions energy: -639.526 where: short stacking energy: -271.030 Base-Backbone interact. energy: -1.558 local terms energy: -291.831918 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -79.356 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -950.785240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.785240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.950014 (E_RNA) where: Base-Base interactions energy: -660.279 where: short stacking energy: -278.788 Base-Backbone interact. energy: 0.130 local terms energy: -291.800865 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -861.417146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.417146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.364861 (E_RNA) where: Base-Base interactions energy: -582.156 where: short stacking energy: -249.643 Base-Backbone interact. energy: 1.996 local terms energy: -282.204763 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -77.112 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -862.016187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.016187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.068568 (E_RNA) where: Base-Base interactions energy: -600.945 where: short stacking energy: -257.628 Base-Backbone interact. energy: -1.565 local terms energy: -260.559224 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -820.162285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.162285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.811176 (E_RNA) where: Base-Base interactions energy: -576.399 where: short stacking energy: -255.485 Base-Backbone interact. energy: -2.471 local terms energy: -242.941229 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -780.338263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.338263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.639242 (E_RNA) where: Base-Base interactions energy: -548.787 where: short stacking energy: -219.440 Base-Backbone interact. energy: -1.628 local terms energy: -232.223526 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1106.197925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.197925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.097776 (E_RNA) where: Base-Base interactions energy: -767.424 where: short stacking energy: -332.059 Base-Backbone interact. energy: -2.318 local terms energy: -337.355471 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -69.828 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -99.805 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1081.014088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.014088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.440172 (E_RNA) where: Base-Base interactions energy: -751.760 where: short stacking energy: -318.913 Base-Backbone interact. energy: -0.393 local terms energy: -330.287438 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -100.752 Dist. restrs. and SS energy: 1.426 (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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1040.861086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.861086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.515730 (E_RNA) where: Base-Base interactions energy: -737.553 where: short stacking energy: -316.155 Base-Backbone interact. energy: -1.938 local terms energy: -302.024355 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -92.870 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1016.224569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.224569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.650625 (E_RNA) where: Base-Base interactions energy: -701.403 where: short stacking energy: -302.611 Base-Backbone interact. energy: 0.272 local terms energy: -315.519025 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -96.412 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -933.542913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.542913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.683130 (E_RNA) where: Base-Base interactions energy: -638.202 where: short stacking energy: -261.332 Base-Backbone interact. energy: -0.549 local terms energy: -297.931622 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -75.597 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -903.749573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.609971 (E_RNA) where: Base-Base interactions energy: -623.882 where: short stacking energy: -266.425 Base-Backbone interact. energy: -1.068 local terms energy: -279.660474 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -81.488 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -888.827559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.827559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.846186 (E_RNA) where: Base-Base interactions energy: -610.429 where: short stacking energy: -263.735 Base-Backbone interact. energy: -1.618 local terms energy: -277.798955 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -81.502 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -854.388238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.388238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.194983 (E_RNA) where: Base-Base interactions energy: -566.040 where: short stacking energy: -253.200 Base-Backbone interact. energy: -1.332 local terms energy: -287.822676 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -79.495 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -838.912672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.912672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.763595 (E_RNA) where: Base-Base interactions energy: -596.230 where: short stacking energy: -247.168 Base-Backbone interact. energy: -2.881 local terms energy: -241.652507 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -772.954503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.954503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.442472 (E_RNA) where: Base-Base interactions energy: -534.754 where: short stacking energy: -233.060 Base-Backbone interact. energy: -0.435 local terms energy: -239.252521 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1105.886723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.886723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.622775 (E_RNA) where: Base-Base interactions energy: -756.102 where: short stacking energy: -316.892 Base-Backbone interact. energy: -0.921 local terms energy: -349.599821 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -69.878 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -102.385 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1078.174564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.174564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.586641 (E_RNA) where: Base-Base interactions energy: -748.082 where: short stacking energy: -323.082 Base-Backbone interact. energy: -0.678 local terms energy: -329.827305 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -100.553 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1031.784971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.784971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.050930 (E_RNA) where: Base-Base interactions energy: -722.789 where: short stacking energy: -311.435 Base-Backbone interact. energy: -0.675 local terms energy: -308.586597 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -91.810 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1010.267945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.267945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.030428 (E_RNA) where: Base-Base interactions energy: -699.270 where: short stacking energy: -290.867 Base-Backbone interact. energy: -0.032 local terms energy: -311.727721 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -938.307455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.307455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.012936 (E_RNA) where: Base-Base interactions energy: -642.132 where: short stacking energy: -274.900 Base-Backbone interact. energy: -0.284 local terms energy: -296.597506 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -82.268 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -916.948608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.948608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.224543 (E_RNA) where: Base-Base interactions energy: -642.693 where: short stacking energy: -282.623 Base-Backbone interact. energy: -0.152 local terms energy: -275.379661 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -79.702 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -868.248711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.248711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.942825 (E_RNA) where: Base-Base interactions energy: -593.783 where: short stacking energy: -242.742 Base-Backbone interact. energy: 2.843 local terms energy: -278.003094 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -837.094095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.094095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.169272 (E_RNA) where: Base-Base interactions energy: -596.767 where: short stacking energy: -250.769 Base-Backbone interact. energy: -1.866 local terms energy: -239.536461 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -877.930234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.930234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.616042 (E_RNA) where: Base-Base interactions energy: -602.510 where: short stacking energy: -255.034 Base-Backbone interact. energy: -0.628 local terms energy: -276.478023 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -779.359799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.359799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.381727 (E_RNA) where: Base-Base interactions energy: -523.123 where: short stacking energy: -221.713 Base-Backbone interact. energy: -0.535 local terms energy: -257.723444 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1113.616897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.616897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.030745 (E_RNA) where: Base-Base interactions energy: -773.094 where: short stacking energy: -327.288 Base-Backbone interact. energy: -1.042 local terms energy: -339.894793 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -103.982 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1081.845826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.845826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.638926 (E_RNA) where: Base-Base interactions energy: -743.458 where: short stacking energy: -320.603 Base-Backbone interact. energy: -0.505 local terms energy: -338.676293 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -69.366 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -102.543 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1043.344280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.344280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.232543 (E_RNA) where: Base-Base interactions energy: -706.371 where: short stacking energy: -315.687 Base-Backbone interact. energy: -0.687 local terms energy: -337.174900 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -98.658 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1009.128627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.128627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.878012 (E_RNA) where: Base-Base interactions energy: -682.523 where: short stacking energy: -281.684 Base-Backbone interact. energy: -1.891 local terms energy: -327.464646 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -931.714018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.714018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.960201 (E_RNA) where: Base-Base interactions energy: -636.360 where: short stacking energy: -268.428 Base-Backbone interact. energy: -0.275 local terms energy: -296.325329 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -917.761294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.761294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.777256 (E_RNA) where: Base-Base interactions energy: -649.847 where: short stacking energy: -289.158 Base-Backbone interact. energy: -0.476 local terms energy: -268.454566 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -76.278 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: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -896.799517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.799517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.466026 (E_RNA) where: Base-Base interactions energy: -632.700 where: short stacking energy: -267.440 Base-Backbone interact. energy: 1.061 local terms energy: -265.827175 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -894.070966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.070966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.736914 (E_RNA) where: Base-Base interactions energy: -611.534 where: short stacking energy: -256.993 Base-Backbone interact. energy: -0.496 local terms energy: -282.707308 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -80.867 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -832.092348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.092348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.286226 (E_RNA) where: Base-Base interactions energy: -573.111 where: short stacking energy: -236.700 Base-Backbone interact. energy: -0.150 local terms energy: -260.025393 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -792.022662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.022662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.305713 (E_RNA) where: Base-Base interactions energy: -568.227 where: short stacking energy: -246.169 Base-Backbone interact. energy: -1.701 local terms energy: -224.378336 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1112.253938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.253938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.623196 (E_RNA) where: Base-Base interactions energy: -752.502 where: short stacking energy: -319.031 Base-Backbone interact. energy: -0.477 local terms energy: -359.644815 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -104.063 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1070.274622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.274622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.705104 (E_RNA) where: Base-Base interactions energy: -735.909 where: short stacking energy: -315.596 Base-Backbone interact. energy: -0.180 local terms energy: -334.616114 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -70.222 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1023.133139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.133139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.556301 (E_RNA) where: Base-Base interactions energy: -700.022 where: short stacking energy: -312.165 Base-Backbone interact. energy: -1.538 local terms energy: -322.996274 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -93.477 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1006.835510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.835510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.504316 (E_RNA) where: Base-Base interactions energy: -693.571 where: short stacking energy: -309.158 Base-Backbone interact. energy: -0.918 local terms energy: -314.015598 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -64.481 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -95.197 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -936.703722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.703722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.622896 (E_RNA) where: Base-Base interactions energy: -651.642 where: short stacking energy: -296.353 Base-Backbone interact. energy: -1.672 local terms energy: -284.308590 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -87.763 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -930.772970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.772970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.287415 (E_RNA) where: Base-Base interactions energy: -644.134 where: short stacking energy: -277.640 Base-Backbone interact. energy: -1.375 local terms energy: -285.778004 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -875.669353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.669353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.080295 (E_RNA) where: Base-Base interactions energy: -602.360 where: short stacking energy: -255.186 Base-Backbone interact. energy: 0.326 local terms energy: -275.046643 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -80.765 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -874.311970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.311970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.952617 (E_RNA) where: Base-Base interactions energy: -595.206 where: short stacking energy: -248.980 Base-Backbone interact. energy: 0.768 local terms energy: -283.514482 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -879.020227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.020227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.537601 (E_RNA) where: Base-Base interactions energy: -595.307 where: short stacking energy: -254.743 Base-Backbone interact. energy: -0.564 local terms energy: -283.666373 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -819.742362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.742362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.198582 (E_RNA) where: Base-Base interactions energy: -562.034 where: short stacking energy: -235.791 Base-Backbone interact. energy: -0.458 local terms energy: -258.706358 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1108.455550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.455550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.798463 (E_RNA) where: Base-Base interactions energy: -758.236 where: short stacking energy: -337.136 Base-Backbone interact. energy: -0.164 local terms energy: -350.398047 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -103.958 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1068.335437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.335437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.617273 (E_RNA) where: Base-Base interactions energy: -728.899 where: short stacking energy: -317.459 Base-Backbone interact. energy: 5.698 local terms energy: -345.416804 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -67.954 flat angles C4'-P-C4' energy: -71.768 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -100.857 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1017.913038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.913038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.384384 (E_RNA) where: Base-Base interactions energy: -709.792 where: short stacking energy: -307.332 Base-Backbone interact. energy: -1.232 local terms energy: -307.360358 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -91.607 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1030.200276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.200276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.476703 (E_RNA) where: Base-Base interactions energy: -705.045 where: short stacking energy: -304.069 Base-Backbone interact. energy: 2.176 local terms energy: -329.608020 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -92.261 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -912.652086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.652086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.916245 (E_RNA) where: Base-Base interactions energy: -616.290 where: short stacking energy: -281.034 Base-Backbone interact. energy: 0.080 local terms energy: -297.706899 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -85.740 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: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -943.797505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.797505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.264159 (E_RNA) where: Base-Base interactions energy: -645.479 where: short stacking energy: -283.589 Base-Backbone interact. energy: -0.171 local terms energy: -298.614549 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -64.849 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -86.092 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -853.149125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.149125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.309279 (E_RNA) where: Base-Base interactions energy: -596.085 where: short stacking energy: -253.727 Base-Backbone interact. energy: 0.066 local terms energy: -259.290128 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -72.809 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -844.924566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.924566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.942120 (E_RNA) where: Base-Base interactions energy: -571.948 where: short stacking energy: -228.861 Base-Backbone interact. energy: -0.864 local terms energy: -273.130161 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -73.098 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: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -829.531732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.531732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.854933 (E_RNA) where: Base-Base interactions energy: -575.707 where: short stacking energy: -248.020 Base-Backbone interact. energy: -1.507 local terms energy: -253.640753 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -69.492 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -825.423883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.423883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.157247 (E_RNA) where: Base-Base interactions energy: -581.203 where: short stacking energy: -245.714 Base-Backbone interact. energy: -0.125 local terms energy: -244.830067 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -71.007 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1113.852895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.852895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.845588 (E_RNA) where: Base-Base interactions energy: -766.949 where: short stacking energy: -344.474 Base-Backbone interact. energy: -0.612 local terms energy: -347.283850 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -109.218 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1067.291824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.291824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.043789 (E_RNA) where: Base-Base interactions energy: -729.771 where: short stacking energy: -326.157 Base-Backbone interact. energy: -0.007 local terms energy: -339.266186 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -66.967 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -103.853 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1042.267891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.267891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.191876 (E_RNA) where: Base-Base interactions energy: -705.290 where: short stacking energy: -303.599 Base-Backbone interact. energy: 0.329 local terms energy: -338.230482 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -69.393 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -99.801 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -998.375030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.375030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.883352 (E_RNA) where: Base-Base interactions energy: -685.449 where: short stacking energy: -302.218 Base-Backbone interact. energy: -1.941 local terms energy: -311.493666 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -95.082 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -949.286269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.286269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.050874 (E_RNA) where: Base-Base interactions energy: -657.490 where: short stacking energy: -280.212 Base-Backbone interact. energy: -1.408 local terms energy: -291.153480 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -83.761 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -933.488039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.488039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.519940 (E_RNA) where: Base-Base interactions energy: -630.845 where: short stacking energy: -286.268 Base-Backbone interact. energy: -0.837 local terms energy: -303.838032 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -86.892 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -884.726366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.726366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.539745 (E_RNA) where: Base-Base interactions energy: -588.391 where: short stacking energy: -264.468 Base-Backbone interact. energy: 0.645 local terms energy: -299.793585 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -838.075699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.075699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.499924 (E_RNA) where: Base-Base interactions energy: -572.699 where: short stacking energy: -243.715 Base-Backbone interact. energy: -0.640 local terms energy: -266.161321 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -69.793 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -813.906405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.906405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.000707 (E_RNA) where: Base-Base interactions energy: -565.185 where: short stacking energy: -235.806 Base-Backbone interact. energy: -0.191 local terms energy: -249.625111 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -74.208 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -840.814611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.814611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.962042 (E_RNA) where: Base-Base interactions energy: -583.625 where: short stacking energy: -249.757 Base-Backbone interact. energy: -0.205 local terms energy: -258.131906 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -78.959 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1098.942789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.942789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.453336 (E_RNA) where: Base-Base interactions energy: -753.929 where: short stacking energy: -331.737 Base-Backbone interact. energy: -1.647 local terms energy: -343.877177 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -103.526 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1062.290259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.290259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.916009 (E_RNA) where: Base-Base interactions energy: -728.331 where: short stacking energy: -318.540 Base-Backbone interact. energy: -0.406 local terms energy: -334.178609 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -67.260 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -97.329 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1046.425083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.425083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.743322 (E_RNA) where: Base-Base interactions energy: -714.029 where: short stacking energy: -294.259 Base-Backbone interact. energy: -1.530 local terms energy: -331.184844 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -72.957 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -94.894 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1009.010477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.010477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.713829 (E_RNA) where: Base-Base interactions energy: -698.093 where: short stacking energy: -288.346 Base-Backbone interact. energy: -0.897 local terms energy: -310.724103 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -956.176977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.748865 (E_RNA) where: Base-Base interactions energy: -665.609 where: short stacking energy: -265.095 Base-Backbone interact. energy: -3.234 local terms energy: -287.906005 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -902.573208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.573208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.525862 (E_RNA) where: Base-Base interactions energy: -629.090 where: short stacking energy: -266.751 Base-Backbone interact. energy: -1.671 local terms energy: -273.764588 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -875.912751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.912751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.581312 (E_RNA) where: Base-Base interactions energy: -601.949 where: short stacking energy: -253.858 Base-Backbone interact. energy: -1.873 local terms energy: -272.759339 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -70.959 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -832.875642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.875642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.473932 (E_RNA) where: Base-Base interactions energy: -598.658 where: short stacking energy: -252.010 Base-Backbone interact. energy: 0.431 local terms energy: -236.247488 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -69.632 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -830.167386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.167386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.932971 (E_RNA) where: Base-Base interactions energy: -583.754 where: short stacking energy: -243.098 Base-Backbone interact. energy: 2.496 local terms energy: -249.674917 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -804.585056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.585056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.917120 (E_RNA) where: Base-Base interactions energy: -554.263 where: short stacking energy: -250.406 Base-Backbone interact. energy: -1.665 local terms energy: -249.989186 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -74.305 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1099.864586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.864586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.886615 (E_RNA) where: Base-Base interactions energy: -752.528 where: short stacking energy: -313.395 Base-Backbone interact. energy: -1.932 local terms energy: -346.426957 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -102.721 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1074.587295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.587295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.423029 (E_RNA) where: Base-Base interactions energy: -735.823 where: short stacking energy: -319.777 Base-Backbone interact. energy: -0.102 local terms energy: -339.497522 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -102.975 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1032.387155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.387155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.734633 (E_RNA) where: Base-Base interactions energy: -698.949 where: short stacking energy: -304.639 Base-Backbone interact. energy: -1.100 local terms energy: -333.685394 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -98.869 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1036.364008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.364008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.166622 (E_RNA) where: Base-Base interactions energy: -736.026 where: short stacking energy: -314.751 Base-Backbone interact. energy: -2.571 local terms energy: -298.569356 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -96.334 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -930.581861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.581861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.871400 (E_RNA) where: Base-Base interactions energy: -636.817 where: short stacking energy: -269.591 Base-Backbone interact. energy: 0.079 local terms energy: -295.133009 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -937.329733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.329733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.267599 (E_RNA) where: Base-Base interactions energy: -643.342 where: short stacking energy: -283.030 Base-Backbone interact. energy: -1.031 local terms energy: -293.894792 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -84.022 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -841.900132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.900132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.734989 (E_RNA) where: Base-Base interactions energy: -597.122 where: short stacking energy: -244.365 Base-Backbone interact. energy: 1.364 local terms energy: -252.976552 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -848.579112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.579112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.741728 (E_RNA) where: Base-Base interactions energy: -585.942 where: short stacking energy: -254.155 Base-Backbone interact. energy: -1.038 local terms energy: -262.761828 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -815.993756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.993756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.851031 (E_RNA) where: Base-Base interactions energy: -557.283 where: short stacking energy: -235.420 Base-Backbone interact. energy: -0.581 local terms energy: -259.986827 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -819.216741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.216741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.497923 (E_RNA) where: Base-Base interactions energy: -559.086 where: short stacking energy: -211.682 Base-Backbone interact. energy: -1.382 local terms energy: -260.030149 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -66.485 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: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1115.955878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.955878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.491158 (E_RNA) where: Base-Base interactions energy: -765.154 where: short stacking energy: -331.398 Base-Backbone interact. energy: -1.454 local terms energy: -349.882240 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -102.092 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1062.410545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.410545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.838776 (E_RNA) where: Base-Base interactions energy: -744.053 where: short stacking energy: -305.226 Base-Backbone interact. energy: -0.254 local terms energy: -318.531598 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -66.893 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -94.009 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1045.919547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.919547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.304522 (E_RNA) where: Base-Base interactions energy: -725.582 where: short stacking energy: -307.215 Base-Backbone interact. energy: -1.345 local terms energy: -319.377853 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -69.990 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -101.426 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1005.539530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.539530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.342356 (E_RNA) where: Base-Base interactions energy: -699.244 where: short stacking energy: -297.251 Base-Backbone interact. energy: 0.866 local terms energy: -308.964094 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -68.806 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -95.801 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -947.144789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.144789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.083541 (E_RNA) where: Base-Base interactions energy: -658.511 where: short stacking energy: -283.382 Base-Backbone interact. energy: -3.022 local terms energy: -287.551080 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -79.213 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -925.639437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.639437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.104528 (E_RNA) where: Base-Base interactions energy: -636.537 where: short stacking energy: -270.863 Base-Backbone interact. energy: -0.035 local terms energy: -289.532415 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -850.763213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.763213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.307265 (E_RNA) where: Base-Base interactions energy: -586.100 where: short stacking energy: -246.842 Base-Backbone interact. energy: -0.876 local terms energy: -264.331214 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -823.174809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.174809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.517579 (E_RNA) where: Base-Base interactions energy: -563.385 where: short stacking energy: -238.780 Base-Backbone interact. energy: -1.280 local terms energy: -259.852801 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 1.343 (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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -787.222122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.222122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.587892 (E_RNA) where: Base-Base interactions energy: -541.001 where: short stacking energy: -238.300 Base-Backbone interact. energy: -1.248 local terms energy: -249.338820 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -811.694708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.694708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.731377 (E_RNA) where: Base-Base interactions energy: -564.911 where: short stacking energy: -232.967 Base-Backbone interact. energy: -0.495 local terms energy: -248.325983 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1106.723145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.723145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.227330 (E_RNA) where: Base-Base interactions energy: -766.849 where: short stacking energy: -343.730 Base-Backbone interact. energy: -0.805 local terms energy: -339.573922 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -106.432 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1054.870625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.870625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.426155 (E_RNA) where: Base-Base interactions energy: -726.488 where: short stacking energy: -326.471 Base-Backbone interact. energy: -0.526 local terms energy: -328.412386 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -91.628 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1046.105866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.105866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.077871 (E_RNA) where: Base-Base interactions energy: -720.802 where: short stacking energy: -298.172 Base-Backbone interact. energy: -2.595 local terms energy: -323.680457 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -71.454 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -91.863 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -996.051893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.051893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.681930 (E_RNA) where: Base-Base interactions energy: -692.647 where: short stacking energy: -283.072 Base-Backbone interact. energy: -1.643 local terms energy: -302.391886 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -76.595 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -947.426324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.426324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.160704 (E_RNA) where: Base-Base interactions energy: -648.794 where: short stacking energy: -275.874 Base-Backbone interact. energy: -0.754 local terms energy: -298.613323 where: bonds (distance) C4'-P energy: -55.307 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -67.578 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -903.118808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.118808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.348528 (E_RNA) where: Base-Base interactions energy: -612.385 where: short stacking energy: -252.571 Base-Backbone interact. energy: -1.114 local terms energy: -290.850193 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -75.440 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -837.674571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.674571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.597967 (E_RNA) where: Base-Base interactions energy: -570.116 where: short stacking energy: -243.632 Base-Backbone interact. energy: -1.090 local terms energy: -270.391840 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -78.992 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: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -890.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.935035 (E_RNA) where: Base-Base interactions energy: -630.371 where: short stacking energy: -278.002 Base-Backbone interact. energy: -0.942 local terms energy: -260.621884 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -824.161233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.161233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.298853 (E_RNA) where: Base-Base interactions energy: -570.907 where: short stacking energy: -244.116 Base-Backbone interact. energy: -0.482 local terms energy: -254.909469 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -750.518928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.518928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.315768 (E_RNA) where: Base-Base interactions energy: -514.765 where: short stacking energy: -210.913 Base-Backbone interact. energy: -0.467 local terms energy: -238.083943 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -62.377 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1113.898095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.898095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.701185 (E_RNA) where: Base-Base interactions energy: -759.862 where: short stacking energy: -338.171 Base-Backbone interact. energy: 0.344 local terms energy: -355.182466 where: bonds (distance) C4'-P energy: -64.522 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -53.942 tors. eta vs tors. theta energy: -110.583 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1042.713038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.713038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.946968 (E_RNA) where: Base-Base interactions energy: -724.961 where: short stacking energy: -327.430 Base-Backbone interact. energy: -1.476 local terms energy: -316.510259 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -97.484 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1034.686194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.686194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.633568 (E_RNA) where: Base-Base interactions energy: -722.314 where: short stacking energy: -323.492 Base-Backbone interact. energy: -0.660 local terms energy: -312.659378 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -93.410 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1016.089959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.089959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.777044 (E_RNA) where: Base-Base interactions energy: -710.413 where: short stacking energy: -313.201 Base-Backbone interact. energy: -2.310 local terms energy: -305.053798 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -88.600 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -967.905334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.905334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.359798 (E_RNA) where: Base-Base interactions energy: -652.376 where: short stacking energy: -272.834 Base-Backbone interact. energy: -3.444 local terms energy: -312.540337 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -81.509 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -927.390585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.390585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.361269 (E_RNA) where: Base-Base interactions energy: -651.371 where: short stacking energy: -278.314 Base-Backbone interact. energy: -1.191 local terms energy: -275.799483 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -836.823829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.823829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.793206 (E_RNA) where: Base-Base interactions energy: -586.038 where: short stacking energy: -239.203 Base-Backbone interact. energy: -0.213 local terms energy: -252.542723 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -865.559662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.559662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.365256 (E_RNA) where: Base-Base interactions energy: -601.399 where: short stacking energy: -262.596 Base-Backbone interact. energy: 0.228 local terms energy: -265.193722 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -74.175 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -829.601977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.601977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.495208 (E_RNA) where: Base-Base interactions energy: -573.930 where: short stacking energy: -249.028 Base-Backbone interact. energy: -0.060 local terms energy: -256.505239 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -789.485428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.485428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.756813 (E_RNA) where: Base-Base interactions energy: -542.877 where: short stacking energy: -225.269 Base-Backbone interact. energy: -0.383 local terms energy: -247.497465 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -67.746 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1102.394703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.394703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.937534 (E_RNA) where: Base-Base interactions energy: -762.962 where: short stacking energy: -327.852 Base-Backbone interact. energy: -1.650 local terms energy: -338.325727 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -71.609 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -102.572 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1049.903496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.903496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.608297 (E_RNA) where: Base-Base interactions energy: -716.314 where: short stacking energy: -298.572 Base-Backbone interact. energy: -0.643 local terms energy: -333.651138 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -89.992 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1039.721022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.134343 (E_RNA) where: Base-Base interactions energy: -736.924 where: short stacking energy: -306.206 Base-Backbone interact. energy: -1.851 local terms energy: -301.359242 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1025.367423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.367423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.841555 (E_RNA) where: Base-Base interactions energy: -703.863 where: short stacking energy: -318.453 Base-Backbone interact. energy: -1.531 local terms energy: -320.447440 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -92.264 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -960.254337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.254337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.069175 (E_RNA) where: Base-Base interactions energy: -660.971 where: short stacking energy: -289.897 Base-Backbone interact. energy: -1.182 local terms energy: -298.916126 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -86.949 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -922.039901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.039901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.638772 (E_RNA) where: Base-Base interactions energy: -644.091 where: short stacking energy: -291.405 Base-Backbone interact. energy: -0.275 local terms energy: -278.272791 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -86.331 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -904.744185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.744185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.356533 (E_RNA) where: Base-Base interactions energy: -640.588 where: short stacking energy: -262.393 Base-Backbone interact. energy: -1.148 local terms energy: -264.620613 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -818.490051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.034645 (E_RNA) where: Base-Base interactions energy: -568.132 where: short stacking energy: -239.780 Base-Backbone interact. energy: -2.972 local terms energy: -250.930503 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -59.917 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: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -864.964387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.964387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.837898 (E_RNA) where: Base-Base interactions energy: -587.216 where: short stacking energy: -248.534 Base-Backbone interact. energy: 0.254 local terms energy: -278.875687 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -78.110 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -811.963821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.963821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.049090 (E_RNA) where: Base-Base interactions energy: -553.133 where: short stacking energy: -225.102 Base-Backbone interact. energy: -2.598 local terms energy: -257.318120 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -65.933 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1099.011494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.011494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.826712 (E_RNA) where: Base-Base interactions energy: -761.996 where: short stacking energy: -337.090 Base-Backbone interact. energy: -1.636 local terms energy: -336.194421 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -102.905 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1070.412741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.412741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.157621 (E_RNA) where: Base-Base interactions energy: -756.822 where: short stacking energy: -318.793 Base-Backbone interact. energy: -0.280 local terms energy: -314.055715 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -93.779 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1038.188485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.188485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.756878 (E_RNA) where: Base-Base interactions energy: -721.187 where: short stacking energy: -314.812 Base-Backbone interact. energy: -0.700 local terms energy: -316.870123 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -68.830 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -94.685 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1000.774864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.774864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.213412 (E_RNA) where: Base-Base interactions energy: -686.175 where: short stacking energy: -293.090 Base-Backbone interact. energy: -1.886 local terms energy: -314.152902 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -92.328 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: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -953.668629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.668629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.697097 (E_RNA) where: Base-Base interactions energy: -672.553 where: short stacking energy: -285.324 Base-Backbone interact. energy: 0.100 local terms energy: -282.244178 where: bonds (distance) C4'-P energy: -62.716 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -919.731296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.731296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.193897 (E_RNA) where: Base-Base interactions energy: -635.249 where: short stacking energy: -270.352 Base-Backbone interact. energy: -0.134 local terms energy: -285.810536 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -84.172 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -881.666068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.915458 (E_RNA) where: Base-Base interactions energy: -592.508 where: short stacking energy: -250.034 Base-Backbone interact. energy: -0.672 local terms energy: -289.735556 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -865.798528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.798528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.688938 (E_RNA) where: Base-Base interactions energy: -599.418 where: short stacking energy: -252.587 Base-Backbone interact. energy: -0.094 local terms energy: -268.177579 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -796.912506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.398114 (E_RNA) where: Base-Base interactions energy: -548.810 where: short stacking energy: -235.415 Base-Backbone interact. energy: -0.366 local terms energy: -251.221548 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -815.494150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.494150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.769937 (E_RNA) where: Base-Base interactions energy: -552.155 where: short stacking energy: -235.874 Base-Backbone interact. energy: -0.172 local terms energy: -264.442772 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -72.464 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1081.102930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.102930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.681290 (E_RNA) where: Base-Base interactions energy: -750.005 where: short stacking energy: -313.730 Base-Backbone interact. energy: -0.673 local terms energy: -331.003132 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -91.159 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1085.472129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.472129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.679768 (E_RNA) where: Base-Base interactions energy: -758.548 where: short stacking energy: -329.852 Base-Backbone interact. energy: 2.680 local terms energy: -329.811635 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -99.104 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1035.835609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.835609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.443777 (E_RNA) where: Base-Base interactions energy: -716.486 where: short stacking energy: -302.642 Base-Backbone interact. energy: -0.018 local terms energy: -320.939088 where: bonds (distance) C4'-P energy: -57.843 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -91.281 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1006.060061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.060061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.813946 (E_RNA) where: Base-Base interactions energy: -690.655 where: short stacking energy: -299.810 Base-Backbone interact. energy: -0.119 local terms energy: -316.040212 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -97.925 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: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -956.158471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.158471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.103662 (E_RNA) where: Base-Base interactions energy: -650.701 where: short stacking energy: -286.909 Base-Backbone interact. energy: -0.550 local terms energy: -306.852844 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -88.818 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -929.684103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.684103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.849498 (E_RNA) where: Base-Base interactions energy: -634.342 where: short stacking energy: -271.665 Base-Backbone interact. energy: -0.835 local terms energy: -295.672463 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -84.621 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -878.510677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.510677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.416162 (E_RNA) where: Base-Base interactions energy: -611.258 where: short stacking energy: -261.198 Base-Backbone interact. energy: -1.646 local terms energy: -266.512623 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -73.902 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -863.152879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.152879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.197406 (E_RNA) where: Base-Base interactions energy: -607.283 where: short stacking energy: -256.201 Base-Backbone interact. energy: -0.229 local terms energy: -256.684823 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -79.237 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -849.909916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.909916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.750867 (E_RNA) where: Base-Base interactions energy: -581.560 where: short stacking energy: -253.223 Base-Backbone interact. energy: 0.304 local terms energy: -269.495322 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -81.160 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -755.162969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.162969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.667974 (E_RNA) where: Base-Base interactions energy: -522.260 where: short stacking energy: -221.964 Base-Backbone interact. energy: -0.059 local terms energy: -234.349022 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1094.722921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.722921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.245948 (E_RNA) where: Base-Base interactions energy: -748.696 where: short stacking energy: -319.109 Base-Backbone interact. energy: -1.541 local terms energy: -345.009356 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -68.674 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -53.676 tors. eta vs tors. theta energy: -96.373 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1069.251860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.251860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.942466 (E_RNA) where: Base-Base interactions energy: -739.466 where: short stacking energy: -317.785 Base-Backbone interact. energy: -0.567 local terms energy: -329.909116 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -100.929 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1026.694612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.694612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.076237 (E_RNA) where: Base-Base interactions energy: -712.532 where: short stacking energy: -294.298 Base-Backbone interact. energy: -1.146 local terms energy: -313.398649 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -88.469 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1004.909216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.909216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.786798 (E_RNA) where: Base-Base interactions energy: -675.873 where: short stacking energy: -301.160 Base-Backbone interact. energy: -0.236 local terms energy: -329.678136 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -68.616 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -90.532 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -979.500475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.500475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.898170 (E_RNA) where: Base-Base interactions energy: -678.861 where: short stacking energy: -295.849 Base-Backbone interact. energy: -0.786 local terms energy: -300.251216 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -92.904 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -925.424891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.424891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.201551 (E_RNA) where: Base-Base interactions energy: -652.529 where: short stacking energy: -274.700 Base-Backbone interact. energy: 4.357 local terms energy: -278.029522 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -81.192 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -908.588891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.588891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.746062 (E_RNA) where: Base-Base interactions energy: -624.205 where: short stacking energy: -267.678 Base-Backbone interact. energy: -0.056 local terms energy: -285.485138 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -87.212 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -873.029289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.029289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.605313 (E_RNA) where: Base-Base interactions energy: -598.311 where: short stacking energy: -255.828 Base-Backbone interact. energy: -1.402 local terms energy: -274.892863 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -78.073 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -836.268212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.268212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.752228 (E_RNA) where: Base-Base interactions energy: -568.923 where: short stacking energy: -248.490 Base-Backbone interact. energy: -2.247 local terms energy: -266.582224 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -66.137 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -751.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.411930 (E_RNA) where: Base-Base interactions energy: -525.884 where: short stacking energy: -201.364 Base-Backbone interact. energy: -1.614 local terms energy: -225.913251 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -48.211 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1093.640681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.640681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.397436 (E_RNA) where: Base-Base interactions energy: -770.563 where: short stacking energy: -326.155 Base-Backbone interact. energy: -2.101 local terms energy: -321.733855 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -63.845 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -90.944 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1077.417940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.417940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.013875 (E_RNA) where: Base-Base interactions energy: -737.341 where: short stacking energy: -316.681 Base-Backbone interact. energy: -2.098 local terms energy: -338.574583 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -100.563 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1023.844674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.844674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.676648 (E_RNA) where: Base-Base interactions energy: -713.020 where: short stacking energy: -312.861 Base-Backbone interact. energy: -2.101 local terms energy: -309.555559 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -91.699 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1002.196314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.196314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.271002 (E_RNA) where: Base-Base interactions energy: -687.746 where: short stacking energy: -289.124 Base-Backbone interact. energy: -1.293 local terms energy: -314.232023 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -91.606 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -947.757142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.757142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.627612 (E_RNA) where: Base-Base interactions energy: -652.737 where: short stacking energy: -282.462 Base-Backbone interact. energy: -0.774 local terms energy: -295.116847 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -81.757 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -923.194865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.194865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.654612 (E_RNA) where: Base-Base interactions energy: -632.095 where: short stacking energy: -266.126 Base-Backbone interact. energy: -1.570 local terms energy: -290.989289 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -82.446 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -892.965330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.965330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.612446 (E_RNA) where: Base-Base interactions energy: -609.598 where: short stacking energy: -270.001 Base-Backbone interact. energy: -0.292 local terms energy: -286.723322 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -80.973 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -852.875111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.875111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.809609 (E_RNA) where: Base-Base interactions energy: -584.255 where: short stacking energy: -240.052 Base-Backbone interact. energy: -0.491 local terms energy: -269.064068 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -70.307 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -826.354645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.354645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.034162 (E_RNA) where: Base-Base interactions energy: -550.013 where: short stacking energy: -238.249 Base-Backbone interact. energy: -1.694 local terms energy: -277.326778 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -77.547 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -771.124922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.124922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.722848 (E_RNA) where: Base-Base interactions energy: -542.181 where: short stacking energy: -234.170 Base-Backbone interact. energy: -0.180 local terms energy: -233.361830 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1094.256378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.256378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.949216 (E_RNA) where: Base-Base interactions energy: -753.172 where: short stacking energy: -318.254 Base-Backbone interact. energy: -0.596 local terms energy: -341.181393 where: bonds (distance) C4'-P energy: -65.362 bonds (distance) P-C4' energy: -66.205 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1039.823463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.823463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.668049 (E_RNA) where: Base-Base interactions energy: -703.551 where: short stacking energy: -307.573 Base-Backbone interact. energy: -0.398 local terms energy: -336.719367 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -95.872 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1069.460244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.460244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.682402 (E_RNA) where: Base-Base interactions energy: -758.037 where: short stacking energy: -327.806 Base-Backbone interact. energy: -1.125 local terms energy: -311.520117 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -93.261 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1020.109992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.109992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.839525 (E_RNA) where: Base-Base interactions energy: -695.304 where: short stacking energy: -300.430 Base-Backbone interact. energy: -0.859 local terms energy: -324.676415 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -95.673 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -942.587814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.587814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.859411 (E_RNA) where: Base-Base interactions energy: -664.903 where: short stacking energy: -275.353 Base-Backbone interact. energy: 2.305 local terms energy: -280.262278 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -84.043 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -921.556075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.556075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.135542 (E_RNA) where: Base-Base interactions energy: -639.694 where: short stacking energy: -273.522 Base-Backbone interact. energy: -1.670 local terms energy: -281.771128 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -872.823266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.823266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.748034 (E_RNA) where: Base-Base interactions energy: -592.681 where: short stacking energy: -243.643 Base-Backbone interact. energy: 1.342 local terms energy: -283.409407 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -68.678 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -882.331133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.331133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.883468 (E_RNA) where: Base-Base interactions energy: -605.283 where: short stacking energy: -256.828 Base-Backbone interact. energy: -1.514 local terms energy: -276.086592 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -74.889 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -823.395602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.395602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.891728 (E_RNA) where: Base-Base interactions energy: -578.912 where: short stacking energy: -254.334 Base-Backbone interact. energy: -1.341 local terms energy: -245.638734 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -772.373955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.373955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.236895 (E_RNA) where: Base-Base interactions energy: -525.607 where: short stacking energy: -212.858 Base-Backbone interact. energy: 2.104 local terms energy: -251.733368 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1073.377135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.377135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.768981 (E_RNA) where: Base-Base interactions energy: -749.401 where: short stacking energy: -308.004 Base-Backbone interact. energy: 0.291 local terms energy: -324.658729 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1048.913782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.913782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.198510 (E_RNA) where: Base-Base interactions energy: -727.197 where: short stacking energy: -315.974 Base-Backbone interact. energy: -1.257 local terms energy: -320.744680 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -88.774 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1007.076560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.076560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.956052 (E_RNA) where: Base-Base interactions energy: -688.957 where: short stacking energy: -294.162 Base-Backbone interact. energy: -0.807 local terms energy: -318.191907 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -95.333 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1024.546381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.546381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.129022 (E_RNA) where: Base-Base interactions energy: -714.675 where: short stacking energy: -298.893 Base-Backbone interact. energy: -1.123 local terms energy: -309.331011 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -93.247 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: 244 Temperature: 1.100000 Total energy: -957.423130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.423130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.771470 (E_RNA) where: Base-Base interactions energy: -663.226 where: short stacking energy: -279.445 Base-Backbone interact. energy: -0.534 local terms energy: -295.012127 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -83.002 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -945.061881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.061881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.381610 (E_RNA) where: Base-Base interactions energy: -645.648 where: short stacking energy: -271.584 Base-Backbone interact. energy: 0.503 local terms energy: -301.236067 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -864.708516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.708516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.905118 (E_RNA) where: Base-Base interactions energy: -590.770 where: short stacking energy: -254.840 Base-Backbone interact. energy: 0.916 local terms energy: -275.050891 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -79.244 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -865.746540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.746540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.415629 (E_RNA) where: Base-Base interactions energy: -579.769 where: short stacking energy: -256.026 Base-Backbone interact. energy: 0.570 local terms energy: -287.216844 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -82.887 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -816.276606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.276606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.459169 (E_RNA) where: Base-Base interactions energy: -577.313 where: short stacking energy: -246.680 Base-Backbone interact. energy: 1.775 local terms energy: -243.921499 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -804.301162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.301162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.673910 (E_RNA) where: Base-Base interactions energy: -562.706 where: short stacking energy: -231.287 Base-Backbone interact. energy: -1.245 local terms energy: -242.722419 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1068.265797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.265797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.100660 (E_RNA) where: Base-Base interactions energy: -741.558 where: short stacking energy: -302.234 Base-Backbone interact. energy: -1.898 local terms energy: -325.644831 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -92.384 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1048.016631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.016631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.707416 (E_RNA) where: Base-Base interactions energy: -721.902 where: short stacking energy: -313.585 Base-Backbone interact. energy: -0.746 local terms energy: -326.060011 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -99.311 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1028.692038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.692038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.429519 (E_RNA) where: Base-Base interactions energy: -703.262 where: short stacking energy: -312.124 Base-Backbone interact. energy: -0.755 local terms energy: -325.412972 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -97.510 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1047.923896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.923896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.066251 (E_RNA) where: Base-Base interactions energy: -725.568 where: short stacking energy: -330.994 Base-Backbone interact. energy: 1.097 local terms energy: -325.594603 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -979.945641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.945641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.478370 (E_RNA) where: Base-Base interactions energy: -690.002 where: short stacking energy: -295.870 Base-Backbone interact. energy: -1.067 local terms energy: -290.408694 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -896.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.360729 (E_RNA) where: Base-Base interactions energy: -612.037 where: short stacking energy: -266.948 Base-Backbone interact. energy: -0.229 local terms energy: -286.094950 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -83.585 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -916.096194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.096194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.189815 (E_RNA) where: Base-Base interactions energy: -643.026 where: short stacking energy: -274.962 Base-Backbone interact. energy: -0.198 local terms energy: -273.965963 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -870.309047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.657601 (E_RNA) where: Base-Base interactions energy: -611.930 where: short stacking energy: -263.694 Base-Backbone interact. energy: -0.468 local terms energy: -258.260230 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -78.182 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -826.631900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.631900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.341791 (E_RNA) where: Base-Base interactions energy: -546.974 where: short stacking energy: -222.069 Base-Backbone interact. energy: -0.283 local terms energy: -281.084862 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -71.558 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -795.731948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.731948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.891818 (E_RNA) where: Base-Base interactions energy: -565.238 where: short stacking energy: -251.795 Base-Backbone interact. energy: -0.453 local terms energy: -231.200356 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1074.779503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.779503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.329039 (E_RNA) where: Base-Base interactions energy: -745.768 where: short stacking energy: -300.557 Base-Backbone interact. energy: -1.642 local terms energy: -327.919366 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -95.621 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1061.270955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.270955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.340642 (E_RNA) where: Base-Base interactions energy: -730.992 where: short stacking energy: -321.958 Base-Backbone interact. energy: -0.174 local terms energy: -331.174831 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1071.308836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.308836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.041908 (E_RNA) where: Base-Base interactions energy: -755.835 where: short stacking energy: -313.103 Base-Backbone interact. energy: -0.219 local terms energy: -315.987350 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -101.587 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1000.556900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.556900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.653835 (E_RNA) where: Base-Base interactions energy: -692.666 where: short stacking energy: -289.529 Base-Backbone interact. energy: -1.390 local terms energy: -307.597510 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -90.634 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -971.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.520645 (E_RNA) where: Base-Base interactions energy: -676.901 where: short stacking energy: -276.774 Base-Backbone interact. energy: -0.688 local terms energy: -294.931230 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -81.511 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -877.034410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.034410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.231829 (E_RNA) where: Base-Base interactions energy: -599.061 where: short stacking energy: -246.344 Base-Backbone interact. energy: -0.652 local terms energy: -278.519103 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -855.855244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.855244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.953941 (E_RNA) where: Base-Base interactions energy: -582.639 where: short stacking energy: -246.819 Base-Backbone interact. energy: -0.884 local terms energy: -273.430639 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -72.133 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -861.630747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.630747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.921819 (E_RNA) where: Base-Base interactions energy: -591.768 where: short stacking energy: -249.841 Base-Backbone interact. energy: -1.671 local terms energy: -269.482477 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -83.055 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -812.005796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.005796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.342486 (E_RNA) where: Base-Base interactions energy: -552.060 where: short stacking energy: -229.761 Base-Backbone interact. energy: -1.577 local terms energy: -259.705183 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -809.647052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.647052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.321386 (E_RNA) where: Base-Base interactions energy: -555.482 where: short stacking energy: -235.247 Base-Backbone interact. energy: 0.310 local terms energy: -255.149251 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -69.286 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1084.013785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.013785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.633977 (E_RNA) where: Base-Base interactions energy: -758.531 where: short stacking energy: -334.891 Base-Backbone interact. energy: -0.947 local terms energy: -325.155984 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -92.979 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1086.395245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.395245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.230143 (E_RNA) where: Base-Base interactions energy: -748.557 where: short stacking energy: -331.882 Base-Backbone interact. energy: 0.383 local terms energy: -339.056631 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -105.919 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1024.355679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.355679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.642243 (E_RNA) where: Base-Base interactions energy: -702.105 where: short stacking energy: -305.903 Base-Backbone interact. energy: -1.411 local terms energy: -321.126197 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -96.356 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1012.791547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.791547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.422732 (E_RNA) where: Base-Base interactions energy: -696.671 where: short stacking energy: -312.814 Base-Backbone interact. energy: -0.091 local terms energy: -316.660757 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -94.559 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -939.429157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.429157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.089466 (E_RNA) where: Base-Base interactions energy: -656.671 where: short stacking energy: -268.238 Base-Backbone interact. energy: -0.149 local terms energy: -283.269220 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -77.239 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -872.797604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.797604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.485863 (E_RNA) where: Base-Base interactions energy: -595.070 where: short stacking energy: -266.788 Base-Backbone interact. energy: -0.004 local terms energy: -278.412645 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -64.187 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -862.108960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.108960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.303857 (E_RNA) where: Base-Base interactions energy: -580.772 where: short stacking energy: -262.874 Base-Backbone interact. energy: -0.645 local terms energy: -282.886200 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -869.152650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.152650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.541725 (E_RNA) where: Base-Base interactions energy: -593.352 where: short stacking energy: -252.697 Base-Backbone interact. energy: 0.528 local terms energy: -277.717067 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -75.473 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -825.608259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.608259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.564443 (E_RNA) where: Base-Base interactions energy: -567.114 where: short stacking energy: -239.788 Base-Backbone interact. energy: -0.924 local terms energy: -258.526421 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -66.645 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -783.777886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.777886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.182161 (E_RNA) where: Base-Base interactions energy: -551.168 where: short stacking energy: -234.808 Base-Backbone interact. energy: -1.033 local terms energy: -236.981433 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1099.431583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.431583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.772079 (E_RNA) where: Base-Base interactions energy: -758.474 where: short stacking energy: -330.301 Base-Backbone interact. energy: 0.114 local terms energy: -341.412224 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -103.808 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1079.801228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.801228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.031667 (E_RNA) where: Base-Base interactions energy: -747.710 where: short stacking energy: -307.800 Base-Backbone interact. energy: -1.094 local terms energy: -331.227499 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -90.037 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1013.109245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.109245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.334629 (E_RNA) where: Base-Base interactions energy: -703.420 where: short stacking energy: -301.184 Base-Backbone interact. energy: -0.924 local terms energy: -309.990890 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -92.904 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1009.354772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.354772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.234896 (E_RNA) where: Base-Base interactions energy: -680.867 where: short stacking energy: -313.213 Base-Backbone interact. energy: -0.740 local terms energy: -328.627867 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -98.134 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -898.820044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.820044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.757019 (E_RNA) where: Base-Base interactions energy: -613.856 where: short stacking energy: -259.934 Base-Backbone interact. energy: -0.783 local terms energy: -285.118787 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -69.932 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: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -908.205459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.205459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.839217 (E_RNA) where: Base-Base interactions energy: -618.625 where: short stacking energy: -265.678 Base-Backbone interact. energy: -0.515 local terms energy: -289.698885 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -909.576155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.576155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.627933 (E_RNA) where: Base-Base interactions energy: -630.171 where: short stacking energy: -272.798 Base-Backbone interact. energy: -0.981 local terms energy: -279.475817 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -832.700464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.700464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.264048 (E_RNA) where: Base-Base interactions energy: -574.155 where: short stacking energy: -233.060 Base-Backbone interact. energy: -0.110 local terms energy: -258.999473 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -823.811572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.811572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.673999 (E_RNA) where: Base-Base interactions energy: -567.717 where: short stacking energy: -242.524 Base-Backbone interact. energy: -0.760 local terms energy: -257.196304 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -775.995517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.995517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.453249 (E_RNA) where: Base-Base interactions energy: -551.147 where: short stacking energy: -231.394 Base-Backbone interact. energy: -0.816 local terms energy: -225.490757 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -65.711 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1106.484237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.484237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.351263 (E_RNA) where: Base-Base interactions energy: -760.921 where: short stacking energy: -340.610 Base-Backbone interact. energy: -0.301 local terms energy: -346.128870 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -106.301 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1036.419075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.419075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.462784 (E_RNA) where: Base-Base interactions energy: -707.108 where: short stacking energy: -312.170 Base-Backbone interact. energy: -0.636 local terms energy: -329.719364 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -67.457 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -94.973 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1036.285221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.285221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.082375 (E_RNA) where: Base-Base interactions energy: -717.420 where: short stacking energy: -292.282 Base-Backbone interact. energy: -0.676 local terms energy: -318.986968 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -84.729 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1008.166875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.166875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.754000 (E_RNA) where: Base-Base interactions energy: -701.227 where: short stacking energy: -320.883 Base-Backbone interact. energy: -0.877 local terms energy: -306.650329 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -95.345 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -892.922837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.365167 (E_RNA) where: Base-Base interactions energy: -600.510 where: short stacking energy: -254.091 Base-Backbone interact. energy: -0.949 local terms energy: -292.906059 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -920.501702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.501702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.280399 (E_RNA) where: Base-Base interactions energy: -640.559 where: short stacking energy: -277.191 Base-Backbone interact. energy: -0.168 local terms energy: -280.553882 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -88.654 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -901.605142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.605142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.732112 (E_RNA) where: Base-Base interactions energy: -611.673 where: short stacking energy: -270.664 Base-Backbone interact. energy: -0.467 local terms energy: -290.592207 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -76.464 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -853.313105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.313105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.043929 (E_RNA) where: Base-Base interactions energy: -581.821 where: short stacking energy: -259.003 Base-Backbone interact. energy: -1.231 local terms energy: -271.992129 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -74.815 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -844.391895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.391895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.628191 (E_RNA) where: Base-Base interactions energy: -567.331 where: short stacking energy: -242.294 Base-Backbone interact. energy: 1.141 local terms energy: -279.437663 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -71.846 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -773.415217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.415217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.228631 (E_RNA) where: Base-Base interactions energy: -521.822 where: short stacking energy: -212.994 Base-Backbone interact. energy: -2.182 local terms energy: -253.223690 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1102.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.732918 (E_RNA) where: Base-Base interactions energy: -771.503 where: short stacking energy: -342.487 Base-Backbone interact. energy: -0.635 local terms energy: -330.595124 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -103.605 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1044.839677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.839677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.080550 (E_RNA) where: Base-Base interactions energy: -731.149 where: short stacking energy: -324.247 Base-Backbone interact. energy: -0.508 local terms energy: -313.423261 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -70.083 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -101.236 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1042.077970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.077970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.182803 (E_RNA) where: Base-Base interactions energy: -732.888 where: short stacking energy: -316.178 Base-Backbone interact. energy: 1.598 local terms energy: -311.892227 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -89.281 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -997.834848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.834848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.501225 (E_RNA) where: Base-Base interactions energy: -687.400 where: short stacking energy: -284.894 Base-Backbone interact. energy: -0.613 local terms energy: -310.488039 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -88.043 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -945.173468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.173468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.902259 (E_RNA) where: Base-Base interactions energy: -645.061 where: short stacking energy: -281.493 Base-Backbone interact. energy: -1.093 local terms energy: -299.748323 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -64.481 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -88.109 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -917.424495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.424495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.068055 (E_RNA) where: Base-Base interactions energy: -634.535 where: short stacking energy: -264.349 Base-Backbone interact. energy: -0.182 local terms energy: -284.350337 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -82.164 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -864.422886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.133348 (E_RNA) where: Base-Base interactions energy: -603.701 where: short stacking energy: -252.664 Base-Backbone interact. energy: 0.663 local terms energy: -262.094943 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -72.426 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -845.468681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.468681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.121384 (E_RNA) where: Base-Base interactions energy: -585.914 where: short stacking energy: -246.404 Base-Backbone interact. energy: 0.380 local terms energy: -260.587915 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -832.829163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.829163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.664787 (E_RNA) where: Base-Base interactions energy: -577.796 where: short stacking energy: -246.272 Base-Backbone interact. energy: -1.596 local terms energy: -255.272327 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -772.301426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.301426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.837585 (E_RNA) where: Base-Base interactions energy: -549.542 where: short stacking energy: -217.854 Base-Backbone interact. energy: 2.430 local terms energy: -229.726185 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1088.772256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.772256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.234857 (E_RNA) where: Base-Base interactions energy: -762.061 where: short stacking energy: -329.445 Base-Backbone interact. energy: -0.188 local terms energy: -326.985487 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1065.880177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.880177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.797048 (E_RNA) where: Base-Base interactions energy: -754.996 where: short stacking energy: -322.181 Base-Backbone interact. energy: -1.290 local terms energy: -310.510513 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -99.104 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1040.989347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.989347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.551857 (E_RNA) where: Base-Base interactions energy: -717.965 where: short stacking energy: -305.601 Base-Backbone interact. energy: -0.901 local terms energy: -322.686464 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -99.698 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -976.857403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.857403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.987745 (E_RNA) where: Base-Base interactions energy: -676.731 where: short stacking energy: -293.062 Base-Backbone interact. energy: -0.479 local terms energy: -300.777606 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -83.267 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -965.027036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.027036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.136602 (E_RNA) where: Base-Base interactions energy: -668.790 where: short stacking energy: -280.399 Base-Backbone interact. energy: 0.844 local terms energy: -298.190787 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -86.284 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -936.889158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.889158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.836966 (E_RNA) where: Base-Base interactions energy: -651.556 where: short stacking energy: -287.932 Base-Backbone interact. energy: -0.328 local terms energy: -285.953382 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -879.904192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.904192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.216736 (E_RNA) where: Base-Base interactions energy: -629.491 where: short stacking energy: -271.297 Base-Backbone interact. energy: 2.042 local terms energy: -255.767206 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -78.569 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -852.859169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.859169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.275183 (E_RNA) where: Base-Base interactions energy: -593.727 where: short stacking energy: -238.452 Base-Backbone interact. energy: -0.639 local terms energy: -262.909595 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 4.416 (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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -819.451241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.451241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.831243 (E_RNA) where: Base-Base interactions energy: -576.004 where: short stacking energy: -259.610 Base-Backbone interact. energy: -0.291 local terms energy: -246.536797 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -68.842 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -806.076741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.076741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.569472 (E_RNA) where: Base-Base interactions energy: -561.858 where: short stacking energy: -241.695 Base-Backbone interact. energy: -2.140 local terms energy: -243.571023 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1090.971848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.971848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.557482 (E_RNA) where: Base-Base interactions energy: -757.337 where: short stacking energy: -340.853 Base-Backbone interact. energy: -1.916 local terms energy: -332.304699 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -74.639 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -101.819 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1077.180194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.180194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.425100 (E_RNA) where: Base-Base interactions energy: -754.126 where: short stacking energy: -323.979 Base-Backbone interact. energy: -0.401 local terms energy: -322.898566 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -99.454 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1040.679394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.679394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.590909 (E_RNA) where: Base-Base interactions energy: -720.185 where: short stacking energy: -303.612 Base-Backbone interact. energy: -0.842 local terms energy: -320.563851 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -46.641 tors. eta vs tors. theta energy: -98.390 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -958.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.324941 (E_RNA) where: Base-Base interactions energy: -646.761 where: short stacking energy: -276.858 Base-Backbone interact. energy: -0.616 local terms energy: -311.948380 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -87.387 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -946.225248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.225248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.856181 (E_RNA) where: Base-Base interactions energy: -661.697 where: short stacking energy: -286.496 Base-Backbone interact. energy: -0.700 local terms energy: -284.459263 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -83.270 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -929.104569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.104569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.241826 (E_RNA) where: Base-Base interactions energy: -642.669 where: short stacking energy: -262.018 Base-Backbone interact. energy: -1.515 local terms energy: -286.057182 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -85.514 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -907.235813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.235813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.004323 (E_RNA) where: Base-Base interactions energy: -624.734 where: short stacking energy: -272.307 Base-Backbone interact. energy: -0.397 local terms energy: -282.873549 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -854.969675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.969675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.839587 (E_RNA) where: Base-Base interactions energy: -584.695 where: short stacking energy: -244.847 Base-Backbone interact. energy: -1.047 local terms energy: -270.097703 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -831.636984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.636984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.405357 (E_RNA) where: Base-Base interactions energy: -593.800 where: short stacking energy: -245.374 Base-Backbone interact. energy: -0.276 local terms energy: -239.328929 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -809.192348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.192348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.161028 (E_RNA) where: Base-Base interactions energy: -563.853 where: short stacking energy: -227.647 Base-Backbone interact. energy: -0.806 local terms energy: -245.501383 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1101.776261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.776261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.364377 (E_RNA) where: Base-Base interactions energy: -753.658 where: short stacking energy: -327.016 Base-Backbone interact. energy: -0.472 local terms energy: -348.233767 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -53.869 tors. eta vs tors. theta energy: -101.638 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1068.767140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.767140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.180698 (E_RNA) where: Base-Base interactions energy: -733.583 where: short stacking energy: -309.138 Base-Backbone interact. energy: -0.505 local terms energy: -335.093131 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -92.645 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1023.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.917354 (E_RNA) where: Base-Base interactions energy: -699.236 where: short stacking energy: -309.893 Base-Backbone interact. energy: -2.873 local terms energy: -322.808326 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -68.939 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -101.682 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -984.099115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.099115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.908719 (E_RNA) where: Base-Base interactions energy: -665.606 where: short stacking energy: -286.350 Base-Backbone interact. energy: -0.938 local terms energy: -318.364147 where: bonds (distance) C4'-P energy: -61.504 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -82.208 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -955.288004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.288004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.599233 (E_RNA) where: Base-Base interactions energy: -659.736 where: short stacking energy: -278.637 Base-Backbone interact. energy: -1.275 local terms energy: -294.588271 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -87.172 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -941.488148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.488148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.761651 (E_RNA) where: Base-Base interactions energy: -628.212 where: short stacking energy: -268.765 Base-Backbone interact. energy: -0.367 local terms energy: -314.182757 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -80.936 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -912.121787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.121787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.866630 (E_RNA) where: Base-Base interactions energy: -642.131 where: short stacking energy: -283.736 Base-Backbone interact. energy: -0.575 local terms energy: -270.160876 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -81.890 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -869.835922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.835922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.963785 (E_RNA) where: Base-Base interactions energy: -586.020 where: short stacking energy: -257.985 Base-Backbone interact. energy: -2.220 local terms energy: -283.723849 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -834.332445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.332445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.885695 (E_RNA) where: Base-Base interactions energy: -583.678 where: short stacking energy: -222.716 Base-Backbone interact. energy: -0.730 local terms energy: -250.478054 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -766.738372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.738372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.338967 (E_RNA) where: Base-Base interactions energy: -539.481 where: short stacking energy: -201.801 Base-Backbone interact. energy: 2.508 local terms energy: -233.366031 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1090.492663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.492663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.207414 (E_RNA) where: Base-Base interactions energy: -753.881 where: short stacking energy: -336.519 Base-Backbone interact. energy: -0.307 local terms energy: -337.019296 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -108.278 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1065.814625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.814625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.328988 (E_RNA) where: Base-Base interactions energy: -731.814 where: short stacking energy: -322.955 Base-Backbone interact. energy: -0.021 local terms energy: -334.494324 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -85.790 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1038.663452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.663452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.116526 (E_RNA) where: Base-Base interactions energy: -702.183 where: short stacking energy: -308.108 Base-Backbone interact. energy: 0.452 local terms energy: -337.385860 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -970.150708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.150708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.824011 (E_RNA) where: Base-Base interactions energy: -670.592 where: short stacking energy: -281.264 Base-Backbone interact. energy: -1.558 local terms energy: -298.673980 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -978.828310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.828310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.622485 (E_RNA) where: Base-Base interactions energy: -665.929 where: short stacking energy: -277.875 Base-Backbone interact. energy: -0.148 local terms energy: -313.545469 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -52.203 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -913.968195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.968195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.639032 (E_RNA) where: Base-Base interactions energy: -632.703 where: short stacking energy: -269.799 Base-Backbone interact. energy: -0.044 local terms energy: -281.892989 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -84.277 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -873.852707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.852707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.033360 (E_RNA) where: Base-Base interactions energy: -591.536 where: short stacking energy: -256.827 Base-Backbone interact. energy: -1.145 local terms energy: -282.352111 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -83.893 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -831.400106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.400106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.804448 (E_RNA) where: Base-Base interactions energy: -561.245 where: short stacking energy: -230.959 Base-Backbone interact. energy: -1.647 local terms energy: -269.912515 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -73.810 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -828.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.958240 (E_RNA) where: Base-Base interactions energy: -561.907 where: short stacking energy: -248.585 Base-Backbone interact. energy: -1.607 local terms energy: -266.444279 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -759.643179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.643179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.443519 (E_RNA) where: Base-Base interactions energy: -558.922 where: short stacking energy: -238.314 Base-Backbone interact. energy: -0.370 local terms energy: -202.151090 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1082.052199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.052199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.603396 (E_RNA) where: Base-Base interactions energy: -744.692 where: short stacking energy: -327.371 Base-Backbone interact. energy: -0.931 local terms energy: -336.980051 where: bonds (distance) C4'-P energy: -63.412 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -96.965 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1061.216568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.216568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.546987 (E_RNA) where: Base-Base interactions energy: -724.698 where: short stacking energy: -312.648 Base-Backbone interact. energy: 1.026 local terms energy: -338.875191 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -96.385 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1045.890009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.890009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.090686 (E_RNA) where: Base-Base interactions energy: -717.280 where: short stacking energy: -310.682 Base-Backbone interact. energy: -1.505 local terms energy: -328.305623 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -99.446 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -976.315041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.315041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.141671 (E_RNA) where: Base-Base interactions energy: -695.312 where: short stacking energy: -294.722 Base-Backbone interact. energy: -0.702 local terms energy: -281.127893 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -92.836 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -971.969853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.969853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.883009 (E_RNA) where: Base-Base interactions energy: -658.359 where: short stacking energy: -277.153 Base-Backbone interact. energy: 0.765 local terms energy: -315.288618 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -88.193 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -925.185467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.185467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.827274 (E_RNA) where: Base-Base interactions energy: -628.525 where: short stacking energy: -259.970 Base-Backbone interact. energy: -0.776 local terms energy: -296.526922 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -81.374 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: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -870.906434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.906434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.443453 (E_RNA) where: Base-Base interactions energy: -610.063 where: short stacking energy: -256.090 Base-Backbone interact. energy: -1.844 local terms energy: -259.536335 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -865.016858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.016858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.042402 (E_RNA) where: Base-Base interactions energy: -588.805 where: short stacking energy: -253.936 Base-Backbone interact. energy: -2.218 local terms energy: -275.019504 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -75.891 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -858.742973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.742973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.904202 (E_RNA) where: Base-Base interactions energy: -579.505 where: short stacking energy: -245.995 Base-Backbone interact. energy: -0.401 local terms energy: -279.998125 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -67.690 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -762.335518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.335518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.735547 (E_RNA) where: Base-Base interactions energy: -553.226 where: short stacking energy: -225.429 Base-Backbone interact. energy: -1.336 local terms energy: -209.173506 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1060.372479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.372479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.451246 (E_RNA) where: Base-Base interactions energy: -727.280 where: short stacking energy: -311.077 Base-Backbone interact. energy: -2.199 local terms energy: -331.972636 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -101.041 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1075.228991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.228991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.887310 (E_RNA) where: Base-Base interactions energy: -729.237 where: short stacking energy: -326.444 Base-Backbone interact. energy: -1.258 local terms energy: -345.391516 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -75.356 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -101.378 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1047.395633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.395633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.206573 (E_RNA) where: Base-Base interactions energy: -742.960 where: short stacking energy: -309.594 Base-Backbone interact. energy: -1.073 local terms energy: -304.173683 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -91.194 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -950.400597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.400597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.566574 (E_RNA) where: Base-Base interactions energy: -649.659 where: short stacking energy: -290.046 Base-Backbone interact. energy: -0.661 local terms energy: -301.246668 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -64.922 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -81.837 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -968.797193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.797193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.760451 (E_RNA) where: Base-Base interactions energy: -670.096 where: short stacking energy: -293.710 Base-Backbone interact. energy: -0.220 local terms energy: -299.444574 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -64.237 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -85.407 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -912.331958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.331958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.504699 (E_RNA) where: Base-Base interactions energy: -620.846 where: short stacking energy: -251.171 Base-Backbone interact. energy: -1.181 local terms energy: -291.477703 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -846.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.431428 (E_RNA) where: Base-Base interactions energy: -568.254 where: short stacking energy: -246.250 Base-Backbone interact. energy: -1.531 local terms energy: -276.646456 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -843.746580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.746580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.370719 (E_RNA) where: Base-Base interactions energy: -582.328 where: short stacking energy: -252.319 Base-Backbone interact. energy: -1.750 local terms energy: -261.292136 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -836.481239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.481239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.450215 (E_RNA) where: Base-Base interactions energy: -559.588 where: short stacking energy: -242.825 Base-Backbone interact. energy: -0.696 local terms energy: -278.166793 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -762.386251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.386251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.130247 (E_RNA) where: Base-Base interactions energy: -540.716 where: short stacking energy: -225.191 Base-Backbone interact. energy: 0.300 local terms energy: -223.714283 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1049.380539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.380539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.076482 (E_RNA) where: Base-Base interactions energy: -722.282 where: short stacking energy: -306.334 Base-Backbone interact. energy: -1.822 local terms energy: -325.972640 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -92.347 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1083.112010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.112010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.612906 (E_RNA) where: Base-Base interactions energy: -741.425 where: short stacking energy: -329.422 Base-Backbone interact. energy: -1.421 local terms energy: -340.766618 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -69.493 flat angles P-C4'-P energy: -52.161 tors. eta vs tors. theta energy: -102.872 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1047.954107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.954107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.397552 (E_RNA) where: Base-Base interactions energy: -719.757 where: short stacking energy: -292.055 Base-Backbone interact. energy: -2.307 local terms energy: -327.333485 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -70.690 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -89.636 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -970.925599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.925599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.552287 (E_RNA) where: Base-Base interactions energy: -677.839 where: short stacking energy: -303.108 Base-Backbone interact. energy: -0.815 local terms energy: -292.898626 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -938.299987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.299987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.032282 (E_RNA) where: Base-Base interactions energy: -648.406 where: short stacking energy: -279.353 Base-Backbone interact. energy: -0.237 local terms energy: -290.388516 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -85.735 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -917.027817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.027817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.252599 (E_RNA) where: Base-Base interactions energy: -623.434 where: short stacking energy: -272.321 Base-Backbone interact. energy: -0.588 local terms energy: -294.229834 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -92.560 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -856.976960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.976960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.707825 (E_RNA) where: Base-Base interactions energy: -583.192 where: short stacking energy: -239.907 Base-Backbone interact. energy: -1.483 local terms energy: -273.032697 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -850.915141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.915141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.886731 (E_RNA) where: Base-Base interactions energy: -558.889 where: short stacking energy: -231.289 Base-Backbone interact. energy: 0.439 local terms energy: -293.437165 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -75.638 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -843.787603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.787603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.848274 (E_RNA) where: Base-Base interactions energy: -583.027 where: short stacking energy: -246.943 Base-Backbone interact. energy: -0.467 local terms energy: -262.353798 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: 2.061 (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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -760.098045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.098045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.151867 (E_RNA) where: Base-Base interactions energy: -525.628 where: short stacking energy: -222.191 Base-Backbone interact. energy: 0.535 local terms energy: -240.058752 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1087.116546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.116546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.942073 (E_RNA) where: Base-Base interactions energy: -758.590 where: short stacking energy: -321.842 Base-Backbone interact. energy: -0.694 local terms energy: -328.657645 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -67.580 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -98.065 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1039.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.092051 (E_RNA) where: Base-Base interactions energy: -709.070 where: short stacking energy: -298.898 Base-Backbone interact. energy: -0.782 local terms energy: -330.239689 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -95.108 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1059.928784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.928784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.477255 (E_RNA) where: Base-Base interactions energy: -747.572 where: short stacking energy: -311.656 Base-Backbone interact. energy: -0.873 local terms energy: -312.031478 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -94.407 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -968.834351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.834351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.012059 (E_RNA) where: Base-Base interactions energy: -682.314 where: short stacking energy: -284.866 Base-Backbone interact. energy: -0.675 local terms energy: -287.022441 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -84.193 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -929.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.805050 (E_RNA) where: Base-Base interactions energy: -645.332 where: short stacking energy: -278.789 Base-Backbone interact. energy: -0.949 local terms energy: -283.523832 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -81.185 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -882.631240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.631240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.670212 (E_RNA) where: Base-Base interactions energy: -586.370 where: short stacking energy: -248.912 Base-Backbone interact. energy: -0.787 local terms energy: -296.512474 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -79.191 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -881.395597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.395597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.207883 (E_RNA) where: Base-Base interactions energy: -613.484 where: short stacking energy: -267.652 Base-Backbone interact. energy: 1.506 local terms energy: -270.229260 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -74.315 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -831.623686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.623686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.752552 (E_RNA) where: Base-Base interactions energy: -558.934 where: short stacking energy: -237.879 Base-Backbone interact. energy: -1.437 local terms energy: -272.381199 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -68.704 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -818.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.562849 (E_RNA) where: Base-Base interactions energy: -555.701 where: short stacking energy: -227.577 Base-Backbone interact. energy: -0.597 local terms energy: -263.264535 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -774.088379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.088379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.121295 (E_RNA) where: Base-Base interactions energy: -540.921 where: short stacking energy: -228.140 Base-Backbone interact. energy: -0.962 local terms energy: -237.238968 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1093.960120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.960120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.255371 (E_RNA) where: Base-Base interactions energy: -763.197 where: short stacking energy: -329.483 Base-Backbone interact. energy: -0.741 local terms energy: -330.318093 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -74.158 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -97.729 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1069.278491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.278491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.365428 (E_RNA) where: Base-Base interactions energy: -743.776 where: short stacking energy: -303.110 Base-Backbone interact. energy: 0.325 local terms energy: -326.913980 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1016.752038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.752038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.259874 (E_RNA) where: Base-Base interactions energy: -705.288 where: short stacking energy: -306.780 Base-Backbone interact. energy: -1.761 local terms energy: -310.210622 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -92.116 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -964.022965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.022965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.656903 (E_RNA) where: Base-Base interactions energy: -676.858 where: short stacking energy: -295.180 Base-Backbone interact. energy: -0.878 local terms energy: -286.920997 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -919.475510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.475510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.870695 (E_RNA) where: Base-Base interactions energy: -621.946 where: short stacking energy: -264.449 Base-Backbone interact. energy: -1.163 local terms energy: -297.762061 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -83.677 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -922.345701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.345701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.991460 (E_RNA) where: Base-Base interactions energy: -642.885 where: short stacking energy: -280.728 Base-Backbone interact. energy: -0.623 local terms energy: -279.483744 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -80.044 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -898.611182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.611182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.625292 (E_RNA) where: Base-Base interactions energy: -625.166 where: short stacking energy: -256.645 Base-Backbone interact. energy: -1.108 local terms energy: -274.351928 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -73.513 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -844.364552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.364552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.583380 (E_RNA) where: Base-Base interactions energy: -599.995 where: short stacking energy: -242.776 Base-Backbone interact. energy: -1.606 local terms energy: -243.982059 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -70.313 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -821.110718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.110718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.969690 (E_RNA) where: Base-Base interactions energy: -565.439 where: short stacking energy: -228.134 Base-Backbone interact. energy: -1.828 local terms energy: -254.702763 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -63.394 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -773.489804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.489804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.649222 (E_RNA) where: Base-Base interactions energy: -521.798 where: short stacking energy: -220.311 Base-Backbone interact. energy: -1.134 local terms energy: -252.716830 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -63.609 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1088.123100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.123100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.593654 (E_RNA) where: Base-Base interactions energy: -765.146 where: short stacking energy: -328.513 Base-Backbone interact. energy: -0.837 local terms energy: -322.610974 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -94.739 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1104.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.875403 (E_RNA) where: Base-Base interactions energy: -762.021 where: short stacking energy: -314.264 Base-Backbone interact. energy: -0.270 local terms energy: -342.584429 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -94.720 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1025.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.048210 (E_RNA) where: Base-Base interactions energy: -704.250 where: short stacking energy: -295.803 Base-Backbone interact. energy: -2.037 local terms energy: -319.760984 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -68.847 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -96.482 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: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -969.903261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.903261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.874550 (E_RNA) where: Base-Base interactions energy: -664.972 where: short stacking energy: -306.102 Base-Backbone interact. energy: -0.603 local terms energy: -305.299438 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -94.092 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -935.508559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.508559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.587820 (E_RNA) where: Base-Base interactions energy: -644.869 where: short stacking energy: -263.338 Base-Backbone interact. energy: -1.190 local terms energy: -291.529388 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -82.092 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -910.442029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.442029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.382917 (E_RNA) where: Base-Base interactions energy: -622.055 where: short stacking energy: -249.244 Base-Backbone interact. energy: -1.825 local terms energy: -287.502237 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -898.909956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.909956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.406763 (E_RNA) where: Base-Base interactions energy: -615.240 where: short stacking energy: -260.566 Base-Backbone interact. energy: 0.485 local terms energy: -285.651496 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -84.396 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -850.348563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.348563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.113115 (E_RNA) where: Base-Base interactions energy: -565.151 where: short stacking energy: -264.342 Base-Backbone interact. energy: -1.315 local terms energy: -285.647451 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -80.757 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -797.076480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.076480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.421698 (E_RNA) where: Base-Base interactions energy: -541.662 where: short stacking energy: -239.742 Base-Backbone interact. energy: -0.770 local terms energy: -258.989010 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -75.215 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -805.617471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.617471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.294523 (E_RNA) where: Base-Base interactions energy: -540.970 where: short stacking energy: -235.250 Base-Backbone interact. energy: 1.612 local terms energy: -267.937139 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1096.943344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.943344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.305102 (E_RNA) where: Base-Base interactions energy: -752.708 where: short stacking energy: -326.089 Base-Backbone interact. energy: -0.791 local terms energy: -343.805570 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -77.385 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -106.347 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1064.776787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.776787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.676087 (E_RNA) where: Base-Base interactions energy: -738.278 where: short stacking energy: -314.379 Base-Backbone interact. energy: -1.048 local terms energy: -326.349695 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -68.719 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -96.986 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1050.390736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.390736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.955578 (E_RNA) where: Base-Base interactions energy: -725.501 where: short stacking energy: -298.918 Base-Backbone interact. energy: -0.096 local terms energy: -325.358467 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -69.876 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -97.758 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -982.747904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.747904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.411464 (E_RNA) where: Base-Base interactions energy: -685.725 where: short stacking energy: -295.648 Base-Backbone interact. energy: -0.910 local terms energy: -296.775865 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -92.893 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -939.143266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.143266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.021150 (E_RNA) where: Base-Base interactions energy: -650.211 where: short stacking energy: -275.746 Base-Backbone interact. energy: -1.734 local terms energy: -289.075736 where: bonds (distance) C4'-P energy: -58.456 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -919.422067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.422067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.455747 (E_RNA) where: Base-Base interactions energy: -630.173 where: short stacking energy: -273.503 Base-Backbone interact. energy: -0.695 local terms energy: -289.588111 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -890.047648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.047648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.974568 (E_RNA) where: Base-Base interactions energy: -604.728 where: short stacking energy: -266.911 Base-Backbone interact. energy: -1.030 local terms energy: -286.216337 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -843.805490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.805490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.670575 (E_RNA) where: Base-Base interactions energy: -578.979 where: short stacking energy: -253.779 Base-Backbone interact. energy: -0.174 local terms energy: -265.517682 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -815.314545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.314545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.423013 (E_RNA) where: Base-Base interactions energy: -560.187 where: short stacking energy: -224.589 Base-Backbone interact. energy: -0.874 local terms energy: -256.362159 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -786.395909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.395909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.692531 (E_RNA) where: Base-Base interactions energy: -544.029 where: short stacking energy: -228.732 Base-Backbone interact. energy: -0.721 local terms energy: -243.942119 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1095.347032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.347032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.965464 (E_RNA) where: Base-Base interactions energy: -751.200 where: short stacking energy: -337.471 Base-Backbone interact. energy: -1.292 local terms energy: -343.473895 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -76.481 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -101.835 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1050.853982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.853982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.267228 (E_RNA) where: Base-Base interactions energy: -717.799 where: short stacking energy: -303.466 Base-Backbone interact. energy: 1.626 local terms energy: -335.094578 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -67.088 flat angles C4'-P-C4' energy: -72.207 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1023.268527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.268527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.633026 (E_RNA) where: Base-Base interactions energy: -706.051 where: short stacking energy: -310.122 Base-Backbone interact. energy: 0.929 local terms energy: -318.511389 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -92.854 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -998.298691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.298691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.930087 (E_RNA) where: Base-Base interactions energy: -695.920 where: short stacking energy: -304.921 Base-Backbone interact. energy: -0.974 local terms energy: -302.036240 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -97.341 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -937.237374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.237374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.037999 (E_RNA) where: Base-Base interactions energy: -640.936 where: short stacking energy: -285.512 Base-Backbone interact. energy: -0.627 local terms energy: -296.474533 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -89.637 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -916.049882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.049882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.971014 (E_RNA) where: Base-Base interactions energy: -620.649 where: short stacking energy: -275.004 Base-Backbone interact. energy: -0.132 local terms energy: -296.189849 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -867.153221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.153221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.031038 (E_RNA) where: Base-Base interactions energy: -590.766 where: short stacking energy: -244.190 Base-Backbone interact. energy: -1.075 local terms energy: -276.189389 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -72.519 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -847.700934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.700934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.560315 (E_RNA) where: Base-Base interactions energy: -600.361 where: short stacking energy: -260.786 Base-Backbone interact. energy: -1.243 local terms energy: -246.956037 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -71.907 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -832.531060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.531060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.321122 (E_RNA) where: Base-Base interactions energy: -587.097 where: short stacking energy: -259.160 Base-Backbone interact. energy: 0.929 local terms energy: -247.152752 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -68.981 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -773.624025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.624025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.915254 (E_RNA) where: Base-Base interactions energy: -534.455 where: short stacking energy: -214.112 Base-Backbone interact. energy: -1.128 local terms energy: -240.332686 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1094.633439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.633439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.136898 (E_RNA) where: Base-Base interactions energy: -757.439 where: short stacking energy: -332.285 Base-Backbone interact. energy: -0.605 local terms energy: -337.093396 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -103.791 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1041.926002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.926002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.393829 (E_RNA) where: Base-Base interactions energy: -725.301 where: short stacking energy: -309.670 Base-Backbone interact. energy: -2.544 local terms energy: -314.549724 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -70.151 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -97.675 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1032.583061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.583061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.419413 (E_RNA) where: Base-Base interactions energy: -711.479 where: short stacking energy: -301.400 Base-Backbone interact. energy: -0.519 local terms energy: -321.421672 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -69.148 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -98.108 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -982.691501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.691501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.935794 (E_RNA) where: Base-Base interactions energy: -671.631 where: short stacking energy: -296.870 Base-Backbone interact. energy: -1.321 local terms energy: -312.984270 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -96.071 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -934.820275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.820275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.917847 (E_RNA) where: Base-Base interactions energy: -630.053 where: short stacking energy: -277.073 Base-Backbone interact. energy: -0.831 local terms energy: -305.033857 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -88.565 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -929.494392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.494392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.269265 (E_RNA) where: Base-Base interactions energy: -639.770 where: short stacking energy: -274.466 Base-Backbone interact. energy: -1.452 local terms energy: -289.047177 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -82.728 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -869.299328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.299328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.798444 (E_RNA) where: Base-Base interactions energy: -586.386 where: short stacking energy: -256.712 Base-Backbone interact. energy: 2.952 local terms energy: -287.364127 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -77.852 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -850.074582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.074582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.116131 (E_RNA) where: Base-Base interactions energy: -573.638 where: short stacking energy: -252.332 Base-Backbone interact. energy: -1.706 local terms energy: -275.772471 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -68.172 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -849.549475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.549475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.712474 (E_RNA) where: Base-Base interactions energy: -603.677 where: short stacking energy: -256.678 Base-Backbone interact. energy: -2.206 local terms energy: -244.830430 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -805.539884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.539884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.228038 (E_RNA) where: Base-Base interactions energy: -559.560 where: short stacking energy: -228.909 Base-Backbone interact. energy: -0.420 local terms energy: -246.247651 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1083.491465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.491465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.314348 (E_RNA) where: Base-Base interactions energy: -740.945 where: short stacking energy: -318.408 Base-Backbone interact. energy: -0.097 local terms energy: -343.272112 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -54.910 tors. eta vs tors. theta energy: -96.566 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1045.209612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.209612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.699036 (E_RNA) where: Base-Base interactions energy: -729.634 where: short stacking energy: -302.653 Base-Backbone interact. energy: -1.275 local terms energy: -314.790235 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -91.707 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1015.169978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.169978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.943572 (E_RNA) where: Base-Base interactions energy: -700.377 where: short stacking energy: -308.874 Base-Backbone interact. energy: -1.647 local terms energy: -313.918863 where: bonds (distance) C4'-P energy: -64.726 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -87.109 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -995.295424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.295424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.327614 (E_RNA) where: Base-Base interactions energy: -689.320 where: short stacking energy: -287.805 Base-Backbone interact. energy: -0.913 local terms energy: -306.095170 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -88.161 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -963.869095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.869095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.994332 (E_RNA) where: Base-Base interactions energy: -680.263 where: short stacking energy: -285.606 Base-Backbone interact. energy: -2.037 local terms energy: -283.693874 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -914.025778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.025778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.269339 (E_RNA) where: Base-Base interactions energy: -627.992 where: short stacking energy: -265.553 Base-Backbone interact. energy: -0.477 local terms energy: -286.799900 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -79.552 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -863.779774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.779774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.676572 (E_RNA) where: Base-Base interactions energy: -600.966 where: short stacking energy: -269.026 Base-Backbone interact. energy: -0.511 local terms energy: -263.199267 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -853.707109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.707109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.108117 (E_RNA) where: Base-Base interactions energy: -573.722 where: short stacking energy: -244.367 Base-Backbone interact. energy: -0.119 local terms energy: -280.266609 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -814.814495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.814495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.887535 (E_RNA) where: Base-Base interactions energy: -565.384 where: short stacking energy: -235.165 Base-Backbone interact. energy: -0.746 local terms energy: -250.757622 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -63.837 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -803.412598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.412598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.455364 (E_RNA) where: Base-Base interactions energy: -544.442 where: short stacking energy: -227.905 Base-Backbone interact. energy: -0.191 local terms energy: -259.822519 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -68.664 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1077.214798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.214798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.672466 (E_RNA) where: Base-Base interactions energy: -737.934 where: short stacking energy: -322.034 Base-Backbone interact. energy: -2.258 local terms energy: -337.480251 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -100.979 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1024.439466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.439466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.995286 (E_RNA) where: Base-Base interactions energy: -690.961 where: short stacking energy: -296.406 Base-Backbone interact. energy: 0.634 local terms energy: -334.668804 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -92.709 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1019.193879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.193879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.829066 (E_RNA) where: Base-Base interactions energy: -705.285 where: short stacking energy: -290.525 Base-Backbone interact. energy: -2.156 local terms energy: -312.388003 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -90.598 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1011.726026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.726026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.456120 (E_RNA) where: Base-Base interactions energy: -700.388 where: short stacking energy: -291.647 Base-Backbone interact. energy: -1.050 local terms energy: -311.017838 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -88.125 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -987.005755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.005755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.877673 (E_RNA) where: Base-Base interactions energy: -690.317 where: short stacking energy: -298.423 Base-Backbone interact. energy: -0.174 local terms energy: -297.386671 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -88.672 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -925.808703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.808703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.057427 (E_RNA) where: Base-Base interactions energy: -645.855 where: short stacking energy: -294.492 Base-Backbone interact. energy: -0.893 local terms energy: -280.309047 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -87.312 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -853.249631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.249631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.964034 (E_RNA) where: Base-Base interactions energy: -586.424 where: short stacking energy: -257.959 Base-Backbone interact. energy: -1.454 local terms energy: -267.086565 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -75.961 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -876.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.763127 (E_RNA) where: Base-Base interactions energy: -610.702 where: short stacking energy: -269.851 Base-Backbone interact. energy: -0.868 local terms energy: -265.193214 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -812.966103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.966103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.018715 (E_RNA) where: Base-Base interactions energy: -563.630 where: short stacking energy: -246.300 Base-Backbone interact. energy: 1.948 local terms energy: -252.336058 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -801.076450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.076450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.136466 (E_RNA) where: Base-Base interactions energy: -544.528 where: short stacking energy: -234.762 Base-Backbone interact. energy: -0.415 local terms energy: -258.193139 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1083.676717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.676717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.964261 (E_RNA) where: Base-Base interactions energy: -747.339 where: short stacking energy: -313.972 Base-Backbone interact. energy: -1.497 local terms energy: -336.128817 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1039.655051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.655051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.377630 (E_RNA) where: Base-Base interactions energy: -716.046 where: short stacking energy: -315.527 Base-Backbone interact. energy: -0.453 local terms energy: -323.878772 where: bonds (distance) C4'-P energy: -64.631 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -96.538 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: 266 Temperature: 1.000000 Total energy: -1009.784190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.784190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.398994 (E_RNA) where: Base-Base interactions energy: -680.015 where: short stacking energy: -285.679 Base-Backbone interact. energy: -0.687 local terms energy: -329.696518 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1011.667484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.667484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.604352 (E_RNA) where: Base-Base interactions energy: -695.900 where: short stacking energy: -298.623 Base-Backbone interact. energy: -0.772 local terms energy: -315.931635 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -94.270 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: 266 Temperature: 1.100000 Total energy: -983.010744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.010744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.270444 (E_RNA) where: Base-Base interactions energy: -677.623 where: short stacking energy: -294.019 Base-Backbone interact. energy: -0.068 local terms energy: -306.579523 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -93.521 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -916.125261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.125261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.132969 (E_RNA) where: Base-Base interactions energy: -633.760 where: short stacking energy: -278.319 Base-Backbone interact. energy: -0.495 local terms energy: -282.878763 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -89.267 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -867.963828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.963828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.471902 (E_RNA) where: Base-Base interactions energy: -597.504 where: short stacking energy: -256.819 Base-Backbone interact. energy: 0.594 local terms energy: -271.562333 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -78.882 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -863.790810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.790810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.147366 (E_RNA) where: Base-Base interactions energy: -586.605 where: short stacking energy: -254.722 Base-Backbone interact. energy: -0.057 local terms energy: -278.485967 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -79.385 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -832.554292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.554292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.339440 (E_RNA) where: Base-Base interactions energy: -550.664 where: short stacking energy: -237.985 Base-Backbone interact. energy: -1.308 local terms energy: -282.366863 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -79.296 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -812.711484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.711484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.856067 (E_RNA) where: Base-Base interactions energy: -560.459 where: short stacking energy: -226.977 Base-Backbone interact. energy: -2.534 local terms energy: -250.862936 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -62.578 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1087.513997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.513997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.039116 (E_RNA) where: Base-Base interactions energy: -764.455 where: short stacking energy: -322.226 Base-Backbone interact. energy: -0.164 local terms energy: -323.420802 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -94.096 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1028.061150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.061150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.853941 (E_RNA) where: Base-Base interactions energy: -723.073 where: short stacking energy: -304.426 Base-Backbone interact. energy: 1.333 local terms energy: -307.114159 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -96.423 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1042.027799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.027799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.716961 (E_RNA) where: Base-Base interactions energy: -711.845 where: short stacking energy: -305.189 Base-Backbone interact. energy: 0.100 local terms energy: -330.971041 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -70.597 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -99.529 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1010.354388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.354388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.498703 (E_RNA) where: Base-Base interactions energy: -687.776 where: short stacking energy: -299.655 Base-Backbone interact. energy: -1.412 local terms energy: -322.310424 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1019.686505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.686505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.137954 (E_RNA) where: Base-Base interactions energy: -705.198 where: short stacking energy: -304.792 Base-Backbone interact. energy: 0.489 local terms energy: -315.429084 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -96.706 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -913.082666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.082666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.673073 (E_RNA) where: Base-Base interactions energy: -647.524 where: short stacking energy: -274.215 Base-Backbone interact. energy: -1.369 local terms energy: -266.780386 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -868.625035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.625035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.416708 (E_RNA) where: Base-Base interactions energy: -578.503 where: short stacking energy: -242.546 Base-Backbone interact. energy: 0.154 local terms energy: -291.067665 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -73.345 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -831.813466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.813466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.397634 (E_RNA) where: Base-Base interactions energy: -587.156 where: short stacking energy: -250.378 Base-Backbone interact. energy: -1.490 local terms energy: -244.752086 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -796.546613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.546613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.489475 (E_RNA) where: Base-Base interactions energy: -546.370 where: short stacking energy: -222.538 Base-Backbone interact. energy: 0.623 local terms energy: -251.742930 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -775.888480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.888480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.445482 (E_RNA) where: Base-Base interactions energy: -548.036 where: short stacking energy: -219.307 Base-Backbone interact. energy: -1.410 local terms energy: -227.999315 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1094.423655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.423655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.339340 (E_RNA) where: Base-Base interactions energy: -766.110 where: short stacking energy: -323.114 Base-Backbone interact. energy: -0.797 local terms energy: -328.432395 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -105.786 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: 268 Temperature: 0.950000 Total energy: -1037.361918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.361918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.753537 (E_RNA) where: Base-Base interactions energy: -723.324 where: short stacking energy: -305.144 Base-Backbone interact. energy: -0.633 local terms energy: -313.797071 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -88.357 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1050.996592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.996592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.699523 (E_RNA) where: Base-Base interactions energy: -730.163 where: short stacking energy: -318.608 Base-Backbone interact. energy: -0.788 local terms energy: -320.747818 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -98.844 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1017.014649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.014649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.111345 (E_RNA) where: Base-Base interactions energy: -704.486 where: short stacking energy: -303.160 Base-Backbone interact. energy: -0.861 local terms energy: -312.763440 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -66.839 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1016.391824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.391824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.173791 (E_RNA) where: Base-Base interactions energy: -706.837 where: short stacking energy: -299.747 Base-Backbone interact. energy: -0.441 local terms energy: -309.896347 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -94.785 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -897.613122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.613122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.970489 (E_RNA) where: Base-Base interactions energy: -621.388 where: short stacking energy: -264.221 Base-Backbone interact. energy: -0.539 local terms energy: -276.043523 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -899.039201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.039201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.843380 (E_RNA) where: Base-Base interactions energy: -605.532 where: short stacking energy: -257.301 Base-Backbone interact. energy: -0.393 local terms energy: -293.918695 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -858.918455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.918455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.002467 (E_RNA) where: Base-Base interactions energy: -595.401 where: short stacking energy: -254.303 Base-Backbone interact. energy: -0.559 local terms energy: -264.042665 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -74.274 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -816.362123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.362123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.969142 (E_RNA) where: Base-Base interactions energy: -551.543 where: short stacking energy: -247.258 Base-Backbone interact. energy: -0.477 local terms energy: -266.949576 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -790.371479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.371479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.025192 (E_RNA) where: Base-Base interactions energy: -533.776 where: short stacking energy: -229.261 Base-Backbone interact. energy: -1.150 local terms energy: -257.099171 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1084.843302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.843302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.361063 (E_RNA) where: Base-Base interactions energy: -751.470 where: short stacking energy: -310.442 Base-Backbone interact. energy: -0.698 local terms energy: -333.192679 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -96.321 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1077.102559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.102559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.969730 (E_RNA) where: Base-Base interactions energy: -742.628 where: short stacking energy: -327.953 Base-Backbone interact. energy: -2.105 local terms energy: -333.236643 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -101.588 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1016.655784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.655784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.876567 (E_RNA) where: Base-Base interactions energy: -682.631 where: short stacking energy: -285.737 Base-Backbone interact. energy: -0.924 local terms energy: -334.321888 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -67.685 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -95.569 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1028.666980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.666980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.173676 (E_RNA) where: Base-Base interactions energy: -724.335 where: short stacking energy: -296.081 Base-Backbone interact. energy: 0.238 local terms energy: -305.077456 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -91.586 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -997.402140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.402140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.336331 (E_RNA) where: Base-Base interactions energy: -689.550 where: short stacking energy: -298.697 Base-Backbone interact. energy: -0.860 local terms energy: -314.925999 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -96.556 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -910.567941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.567941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.761247 (E_RNA) where: Base-Base interactions energy: -626.378 where: short stacking energy: -256.947 Base-Backbone interact. energy: -1.480 local terms energy: -282.904014 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -909.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.984994 (E_RNA) where: Base-Base interactions energy: -618.452 where: short stacking energy: -272.384 Base-Backbone interact. energy: -1.086 local terms energy: -291.446256 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -90.219 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -866.315325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.315325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.424131 (E_RNA) where: Base-Base interactions energy: -595.933 where: short stacking energy: -257.861 Base-Backbone interact. energy: -1.484 local terms energy: -270.007104 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -82.200 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -816.535968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.535968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.447958 (E_RNA) where: Base-Base interactions energy: -573.152 where: short stacking energy: -249.130 Base-Backbone interact. energy: 1.810 local terms energy: -247.106551 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -70.929 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -790.763482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.763482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.583347 (E_RNA) where: Base-Base interactions energy: -537.840 where: short stacking energy: -224.892 Base-Backbone interact. energy: -2.311 local terms energy: -254.431960 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1117.115217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.115217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.550194 (E_RNA) where: Base-Base interactions energy: -784.676 where: short stacking energy: -334.338 Base-Backbone interact. energy: 0.164 local terms energy: -333.037857 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -73.145 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -97.360 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1085.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.391832 (E_RNA) where: Base-Base interactions energy: -736.752 where: short stacking energy: -315.720 Base-Backbone interact. energy: -0.733 local terms energy: -348.906887 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -103.453 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1035.012700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.012700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.164634 (E_RNA) where: Base-Base interactions energy: -725.482 where: short stacking energy: -315.328 Base-Backbone interact. energy: -1.564 local terms energy: -309.118923 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -97.832 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: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1021.924010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.924010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.385446 (E_RNA) where: Base-Base interactions energy: -693.117 where: short stacking energy: -296.406 Base-Backbone interact. energy: -1.133 local terms energy: -329.135077 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -100.912 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -990.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.703340 (E_RNA) where: Base-Base interactions energy: -696.826 where: short stacking energy: -295.991 Base-Backbone interact. energy: -0.283 local terms energy: -300.594316 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -92.618 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -912.469155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.903449 (E_RNA) where: Base-Base interactions energy: -635.081 where: short stacking energy: -277.741 Base-Backbone interact. energy: 1.944 local terms energy: -280.766835 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -903.158193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.158193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.984668 (E_RNA) where: Base-Base interactions energy: -627.854 where: short stacking energy: -274.064 Base-Backbone interact. energy: -1.275 local terms energy: -274.856074 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -86.529 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -857.320178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.320178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.203809 (E_RNA) where: Base-Base interactions energy: -594.043 where: short stacking energy: -258.756 Base-Backbone interact. energy: -0.250 local terms energy: -264.910882 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -80.965 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -850.372651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.372651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.006782 (E_RNA) where: Base-Base interactions energy: -602.982 where: short stacking energy: -269.721 Base-Backbone interact. energy: 4.669 local terms energy: -252.693877 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -73.519 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -800.496096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.496096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.921582 (E_RNA) where: Base-Base interactions energy: -544.511 where: short stacking energy: -227.473 Base-Backbone interact. energy: 2.556 local terms energy: -260.967407 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -68.278 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1086.590672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.590672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.988933 (E_RNA) where: Base-Base interactions energy: -760.199 where: short stacking energy: -329.172 Base-Backbone interact. energy: -0.613 local terms energy: -326.176983 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -95.087 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1066.276790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.276790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.008530 (E_RNA) where: Base-Base interactions energy: -736.941 where: short stacking energy: -318.031 Base-Backbone interact. energy: -0.564 local terms energy: -329.503306 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -97.561 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1038.853698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.853698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.561040 (E_RNA) where: Base-Base interactions energy: -732.396 where: short stacking energy: -302.575 Base-Backbone interact. energy: -0.232 local terms energy: -306.932916 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -88.578 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1019.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.708137 (E_RNA) where: Base-Base interactions energy: -718.215 where: short stacking energy: -295.457 Base-Backbone interact. energy: 1.488 local terms energy: -308.980714 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -97.583 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -976.365865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.365865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.880866 (E_RNA) where: Base-Base interactions energy: -673.309 where: short stacking energy: -270.162 Base-Backbone interact. energy: -1.093 local terms energy: -302.479278 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -89.009 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -898.299528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.299528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.196835 (E_RNA) where: Base-Base interactions energy: -623.664 where: short stacking energy: -283.406 Base-Backbone interact. energy: -0.608 local terms energy: -274.925031 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -922.347143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.347143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.420349 (E_RNA) where: Base-Base interactions energy: -644.766 where: short stacking energy: -269.036 Base-Backbone interact. energy: 4.251 local terms energy: -282.904988 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -85.496 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -829.354948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.354948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.953298 (E_RNA) where: Base-Base interactions energy: -576.820 where: short stacking energy: -235.016 Base-Backbone interact. energy: -1.061 local terms energy: -252.072806 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -822.420341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.420341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.570352 (E_RNA) where: Base-Base interactions energy: -572.478 where: short stacking energy: -252.799 Base-Backbone interact. energy: -0.777 local terms energy: -250.315035 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -799.842402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.842402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.722800 (E_RNA) where: Base-Base interactions energy: -546.962 where: short stacking energy: -239.417 Base-Backbone interact. energy: -0.366 local terms energy: -254.394678 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1105.213666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.213666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.053067 (E_RNA) where: Base-Base interactions energy: -760.051 where: short stacking energy: -335.177 Base-Backbone interact. energy: -0.734 local terms energy: -345.268213 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -98.446 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1080.710990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.955359 (E_RNA) where: Base-Base interactions energy: -758.178 where: short stacking energy: -347.061 Base-Backbone interact. energy: 1.307 local terms energy: -324.084383 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -100.182 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1051.216352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.216352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.832573 (E_RNA) where: Base-Base interactions energy: -730.633 where: short stacking energy: -307.374 Base-Backbone interact. energy: -0.609 local terms energy: -320.590785 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -75.719 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -91.022 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1021.938292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.938292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.278088 (E_RNA) where: Base-Base interactions energy: -714.635 where: short stacking energy: -299.628 Base-Backbone interact. energy: -1.761 local terms energy: -313.881694 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -96.495 Dist. restrs. and SS energy: 8.340 (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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -956.560391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.560391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.462993 (E_RNA) where: Base-Base interactions energy: -668.576 where: short stacking energy: -287.475 Base-Backbone interact. energy: 1.057 local terms energy: -289.944190 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -82.170 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -895.834080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.834080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.218720 (E_RNA) where: Base-Base interactions energy: -603.974 where: short stacking energy: -272.782 Base-Backbone interact. energy: -0.674 local terms energy: -292.570896 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -79.578 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -893.116691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.116691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.355779 (E_RNA) where: Base-Base interactions energy: -625.427 where: short stacking energy: -271.983 Base-Backbone interact. energy: 1.983 local terms energy: -270.911980 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -85.599 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -837.034110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.034110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.794363 (E_RNA) where: Base-Base interactions energy: -576.912 where: short stacking energy: -243.184 Base-Backbone interact. energy: -0.330 local terms energy: -260.552156 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -77.099 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -834.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.946143 (E_RNA) where: Base-Base interactions energy: -586.566 where: short stacking energy: -258.967 Base-Backbone interact. energy: -0.109 local terms energy: -248.271479 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -788.610478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.610478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.415594 (E_RNA) where: Base-Base interactions energy: -546.904 where: short stacking energy: -224.620 Base-Backbone interact. energy: -0.597 local terms energy: -243.915199 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -70.988 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1108.113747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.113747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.735901 (E_RNA) where: Base-Base interactions energy: -768.365 where: short stacking energy: -326.616 Base-Backbone interact. energy: -0.231 local terms energy: -340.140562 where: bonds (distance) C4'-P energy: -67.403 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -98.305 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1068.749520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.749520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.559531 (E_RNA) where: Base-Base interactions energy: -739.944 where: short stacking energy: -315.362 Base-Backbone interact. energy: -0.298 local terms energy: -329.317597 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -100.112 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1045.107343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.107343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.451221 (E_RNA) where: Base-Base interactions energy: -711.852 where: short stacking energy: -316.488 Base-Backbone interact. energy: -1.349 local terms energy: -332.249696 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -73.730 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -97.954 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1043.087791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.087791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.343101 (E_RNA) where: Base-Base interactions energy: -721.364 where: short stacking energy: -311.763 Base-Backbone interact. energy: -0.018 local terms energy: -327.961492 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -72.825 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -97.413 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -945.692988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.692988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.674908 (E_RNA) where: Base-Base interactions energy: -647.230 where: short stacking energy: -272.553 Base-Backbone interact. energy: -1.471 local terms energy: -297.973482 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -79.489 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -919.660657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.660657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.657483 (E_RNA) where: Base-Base interactions energy: -616.764 where: short stacking energy: -270.028 Base-Backbone interact. energy: 1.942 local terms energy: -305.835727 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -86.104 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -871.186017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.186017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.813217 (E_RNA) where: Base-Base interactions energy: -597.792 where: short stacking energy: -260.098 Base-Backbone interact. energy: -0.651 local terms energy: -274.370176 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -71.439 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -874.115143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.115143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.401937 (E_RNA) where: Base-Base interactions energy: -591.787 where: short stacking energy: -255.919 Base-Backbone interact. energy: -0.851 local terms energy: -282.763789 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -68.666 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -852.879497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.879497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.709812 (E_RNA) where: Base-Base interactions energy: -579.309 where: short stacking energy: -246.565 Base-Backbone interact. energy: -0.701 local terms energy: -274.699778 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -82.132 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -798.392785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.392785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.598039 (E_RNA) where: Base-Base interactions energy: -558.100 where: short stacking energy: -237.031 Base-Backbone interact. energy: -0.199 local terms energy: -243.298914 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1097.160659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.160659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.340157 (E_RNA) where: Base-Base interactions energy: -759.899 where: short stacking energy: -329.523 Base-Backbone interact. energy: -0.251 local terms energy: -337.190202 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -100.884 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1081.502607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.502607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.211533 (E_RNA) where: Base-Base interactions energy: -753.407 where: short stacking energy: -312.846 Base-Backbone interact. energy: -1.003 local terms energy: -327.801125 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -99.002 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1042.101166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.101166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.753251 (E_RNA) where: Base-Base interactions energy: -720.127 where: short stacking energy: -304.293 Base-Backbone interact. energy: -0.003 local terms energy: -328.622584 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -94.014 Dist. restrs. and SS energy: 6.652 (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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1005.203066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.203066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.059295 (E_RNA) where: Base-Base interactions energy: -709.086 where: short stacking energy: -285.777 Base-Backbone interact. energy: -0.284 local terms energy: -296.688822 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -90.148 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -963.088673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.088673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.497699 (E_RNA) where: Base-Base interactions energy: -653.110 where: short stacking energy: -282.170 Base-Backbone interact. energy: -1.287 local terms energy: -310.100531 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -89.404 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -913.751823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.751823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.638698 (E_RNA) where: Base-Base interactions energy: -636.190 where: short stacking energy: -281.752 Base-Backbone interact. energy: -0.285 local terms energy: -278.163423 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -78.609 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -881.959079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.959079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.744262 (E_RNA) where: Base-Base interactions energy: -596.965 where: short stacking energy: -257.138 Base-Backbone interact. energy: -1.350 local terms energy: -285.429149 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -874.341387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.341387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.253276 (E_RNA) where: Base-Base interactions energy: -612.264 where: short stacking energy: -264.588 Base-Backbone interact. energy: -0.325 local terms energy: -262.664615 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -77.674 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -818.094003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.094003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.552869 (E_RNA) where: Base-Base interactions energy: -559.390 where: short stacking energy: -238.716 Base-Backbone interact. energy: 0.677 local terms energy: -264.839789 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -780.514261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.514261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.512398 (E_RNA) where: Base-Base interactions energy: -549.765 where: short stacking energy: -227.637 Base-Backbone interact. energy: -0.516 local terms energy: -232.231666 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1093.909287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.909287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.544261 (E_RNA) where: Base-Base interactions energy: -759.398 where: short stacking energy: -323.708 Base-Backbone interact. energy: -1.014 local terms energy: -334.131924 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -74.903 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -99.919 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: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1075.537231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.537231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.625659 (E_RNA) where: Base-Base interactions energy: -741.627 where: short stacking energy: -320.262 Base-Backbone interact. energy: -2.135 local terms energy: -332.863724 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -103.198 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1036.098595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.098595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.550539 (E_RNA) where: Base-Base interactions energy: -727.316 where: short stacking energy: -317.968 Base-Backbone interact. energy: -1.321 local terms energy: -314.913186 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1006.408306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.408306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.924958 (E_RNA) where: Base-Base interactions energy: -714.552 where: short stacking energy: -312.239 Base-Backbone interact. energy: -0.312 local terms energy: -292.061822 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -98.269 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -990.300840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.300840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.429308 (E_RNA) where: Base-Base interactions energy: -685.258 where: short stacking energy: -288.689 Base-Backbone interact. energy: -0.341 local terms energy: -305.830378 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -97.664 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -923.490222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.490222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.327988 (E_RNA) where: Base-Base interactions energy: -628.291 where: short stacking energy: -279.649 Base-Backbone interact. energy: 0.564 local terms energy: -296.600752 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -83.598 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -853.998111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.998111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.104784 (E_RNA) where: Base-Base interactions energy: -603.694 where: short stacking energy: -235.588 Base-Backbone interact. energy: -1.093 local terms energy: -250.317553 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -70.557 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -821.343208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.343208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.629481 (E_RNA) where: Base-Base interactions energy: -557.429 where: short stacking energy: -219.958 Base-Backbone interact. energy: -1.184 local terms energy: -264.016423 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -67.364 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -840.712981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.712981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.387965 (E_RNA) where: Base-Base interactions energy: -569.899 where: short stacking energy: -230.788 Base-Backbone interact. energy: -0.867 local terms energy: -271.621439 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -70.590 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -809.321638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.321638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.267068 (E_RNA) where: Base-Base interactions energy: -543.419 where: short stacking energy: -239.397 Base-Backbone interact. energy: 0.877 local terms energy: -268.725174 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -63.573 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1106.764029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.764029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.289721 (E_RNA) where: Base-Base interactions energy: -757.909 where: short stacking energy: -341.082 Base-Backbone interact. energy: -0.769 local terms energy: -348.611859 where: bonds (distance) C4'-P energy: -65.810 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -105.632 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1063.761802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.761802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.319830 (E_RNA) where: Base-Base interactions energy: -730.603 where: short stacking energy: -310.248 Base-Backbone interact. energy: -0.445 local terms energy: -333.271680 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -97.433 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1047.426610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.426610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.575656 (E_RNA) where: Base-Base interactions energy: -719.718 where: short stacking energy: -313.293 Base-Backbone interact. energy: -0.057 local terms energy: -328.800577 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -95.274 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -983.684167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.684167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.476804 (E_RNA) where: Base-Base interactions energy: -682.829 where: short stacking energy: -291.139 Base-Backbone interact. energy: -0.441 local terms energy: -301.207139 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -59.894 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -994.230995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.230995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.801477 (E_RNA) where: Base-Base interactions energy: -690.031 where: short stacking energy: -286.117 Base-Backbone interact. energy: -1.145 local terms energy: -303.625799 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -98.415 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -909.379275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.379275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.176932 (E_RNA) where: Base-Base interactions energy: -635.560 where: short stacking energy: -275.436 Base-Backbone interact. energy: -1.750 local terms energy: -272.866604 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -863.241733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.241733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.738611 (E_RNA) where: Base-Base interactions energy: -586.907 where: short stacking energy: -259.738 Base-Backbone interact. energy: 2.248 local terms energy: -280.079779 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -67.867 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -71.809 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -877.028594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.028594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.237641 (E_RNA) where: Base-Base interactions energy: -615.381 where: short stacking energy: -263.748 Base-Backbone interact. energy: -1.147 local terms energy: -260.709470 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -70.694 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -803.641550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.987239 (E_RNA) where: Base-Base interactions energy: -555.252 where: short stacking energy: -232.174 Base-Backbone interact. energy: -0.507 local terms energy: -249.228193 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -72.802 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: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -821.909980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.909980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.048711 (E_RNA) where: Base-Base interactions energy: -568.456 where: short stacking energy: -247.794 Base-Backbone interact. energy: -1.995 local terms energy: -253.597959 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1095.823556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.823556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.583246 (E_RNA) where: Base-Base interactions energy: -752.325 where: short stacking energy: -335.304 Base-Backbone interact. energy: 0.918 local terms energy: -345.175729 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -104.204 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1050.426989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.426989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.831142 (E_RNA) where: Base-Base interactions energy: -726.470 where: short stacking energy: -319.588 Base-Backbone interact. energy: -1.222 local terms energy: -323.138816 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -69.127 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -95.145 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1038.817247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.817247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.253963 (E_RNA) where: Base-Base interactions energy: -717.497 where: short stacking energy: -303.272 Base-Backbone interact. energy: -1.655 local terms energy: -322.102003 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -94.207 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -977.921480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.921480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.789094 (E_RNA) where: Base-Base interactions energy: -671.393 where: short stacking energy: -293.820 Base-Backbone interact. energy: -0.353 local terms energy: -307.043394 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -91.490 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -973.317816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.317816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.023824 (E_RNA) where: Base-Base interactions energy: -670.395 where: short stacking energy: -289.278 Base-Backbone interact. energy: 0.263 local terms energy: -303.891757 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -72.572 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -93.578 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -979.528144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.528144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.767353 (E_RNA) where: Base-Base interactions energy: -671.219 where: short stacking energy: -282.693 Base-Backbone interact. energy: -3.267 local terms energy: -305.281845 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -97.207 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -861.710628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.710628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.904269 (E_RNA) where: Base-Base interactions energy: -605.101 where: short stacking energy: -245.857 Base-Backbone interact. energy: -2.667 local terms energy: -256.135470 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -853.313545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.313545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.973604 (E_RNA) where: Base-Base interactions energy: -601.722 where: short stacking energy: -266.197 Base-Backbone interact. energy: -0.352 local terms energy: -252.900405 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -795.099423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.099423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.475226 (E_RNA) where: Base-Base interactions energy: -557.979 where: short stacking energy: -221.417 Base-Backbone interact. energy: 2.446 local terms energy: -241.942227 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -756.245173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.245173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.971753 (E_RNA) where: Base-Base interactions energy: -506.005 where: short stacking energy: -219.083 Base-Backbone interact. energy: -0.877 local terms energy: -256.089382 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1121.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.420857 (E_RNA) where: Base-Base interactions energy: -785.726 where: short stacking energy: -343.717 Base-Backbone interact. energy: -0.673 local terms energy: -336.021070 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -104.418 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1034.898988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.898988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.435499 (E_RNA) where: Base-Base interactions energy: -711.110 where: short stacking energy: -314.411 Base-Backbone interact. energy: -1.452 local terms energy: -323.873770 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -96.950 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1027.002173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.002173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.639344 (E_RNA) where: Base-Base interactions energy: -729.197 where: short stacking energy: -302.470 Base-Backbone interact. energy: -0.455 local terms energy: -297.987832 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -91.816 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1003.935578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.935578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.676062 (E_RNA) where: Base-Base interactions energy: -691.427 where: short stacking energy: -295.995 Base-Backbone interact. energy: -2.127 local terms energy: -311.121696 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -93.745 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -973.267786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.267786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.295910 (E_RNA) where: Base-Base interactions energy: -667.805 where: short stacking energy: -291.385 Base-Backbone interact. energy: 0.107 local terms energy: -306.598572 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -92.576 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -942.909352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.909352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.055650 (E_RNA) where: Base-Base interactions energy: -650.926 where: short stacking energy: -288.718 Base-Backbone interact. energy: 0.726 local terms energy: -293.855875 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -89.428 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -882.264379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.264379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.369238 (E_RNA) where: Base-Base interactions energy: -599.318 where: short stacking energy: -269.230 Base-Backbone interact. energy: -1.333 local terms energy: -282.718515 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -75.573 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -808.906412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.906412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.659469 (E_RNA) where: Base-Base interactions energy: -564.875 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.921 local terms energy: -246.863543 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -810.352008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.352008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.609731 (E_RNA) where: Base-Base interactions energy: -558.172 where: short stacking energy: -230.998 Base-Backbone interact. energy: -0.572 local terms energy: -252.865684 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -67.964 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -800.314399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.314399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.780307 (E_RNA) where: Base-Base interactions energy: -538.363 where: short stacking energy: -234.930 Base-Backbone interact. energy: -1.324 local terms energy: -265.093694 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1099.425703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.425703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.515583 (E_RNA) where: Base-Base interactions energy: -768.164 where: short stacking energy: -353.640 Base-Backbone interact. energy: -0.343 local terms energy: -332.008340 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -108.483 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: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1051.350332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.350332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.400299 (E_RNA) where: Base-Base interactions energy: -726.708 where: short stacking energy: -309.154 Base-Backbone interact. energy: -0.987 local terms energy: -324.704800 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -101.544 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1023.997644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.997644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.674913 (E_RNA) where: Base-Base interactions energy: -700.257 where: short stacking energy: -294.726 Base-Backbone interact. energy: 0.362 local terms energy: -324.779663 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -90.219 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -992.028221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.028221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.940511 (E_RNA) where: Base-Base interactions energy: -692.107 where: short stacking energy: -299.135 Base-Backbone interact. energy: -0.431 local terms energy: -300.402634 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -92.599 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -985.222942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.222942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.817688 (E_RNA) where: Base-Base interactions energy: -674.583 where: short stacking energy: -293.871 Base-Backbone interact. energy: -1.305 local terms energy: -309.929700 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -93.383 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -910.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.432278 (E_RNA) where: Base-Base interactions energy: -630.627 where: short stacking energy: -268.811 Base-Backbone interact. energy: 2.886 local terms energy: -283.690641 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -85.579 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -888.226316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.226316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.122059 (E_RNA) where: Base-Base interactions energy: -597.096 where: short stacking energy: -254.839 Base-Backbone interact. energy: -1.059 local terms energy: -290.966623 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -845.549747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.549747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.624975 (E_RNA) where: Base-Base interactions energy: -593.058 where: short stacking energy: -242.911 Base-Backbone interact. energy: 2.446 local terms energy: -256.013187 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -834.338433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.338433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.381337 (E_RNA) where: Base-Base interactions energy: -562.725 where: short stacking energy: -236.318 Base-Backbone interact. energy: -0.593 local terms energy: -273.063520 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -73.472 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -803.320488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.320488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.057639 (E_RNA) where: Base-Base interactions energy: -558.825 where: short stacking energy: -236.245 Base-Backbone interact. energy: -1.568 local terms energy: -245.664363 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1072.422856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.422856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.879921 (E_RNA) where: Base-Base interactions energy: -737.370 where: short stacking energy: -319.691 Base-Backbone interact. energy: 0.204 local terms energy: -335.713804 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -74.239 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -96.598 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1083.468487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.468487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.993204 (E_RNA) where: Base-Base interactions energy: -741.748 where: short stacking energy: -320.797 Base-Backbone interact. energy: -1.044 local terms energy: -341.200267 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -98.117 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1047.768174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.840513 (E_RNA) where: Base-Base interactions energy: -734.493 where: short stacking energy: -317.750 Base-Backbone interact. energy: -1.280 local terms energy: -313.067935 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -98.431 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: 280 Temperature: 1.050000 Total energy: -1011.773259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.773259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.236452 (E_RNA) where: Base-Base interactions energy: -697.461 where: short stacking energy: -303.355 Base-Backbone interact. energy: 0.702 local terms energy: -315.477343 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -69.276 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -97.014 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -965.021113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.021113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.240340 (E_RNA) where: Base-Base interactions energy: -667.907 where: short stacking energy: -278.867 Base-Backbone interact. energy: -0.887 local terms energy: -296.446900 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -88.305 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -893.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.221609 (E_RNA) where: Base-Base interactions energy: -598.919 where: short stacking energy: -265.191 Base-Backbone interact. energy: -0.790 local terms energy: -295.512150 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -860.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.148326 (E_RNA) where: Base-Base interactions energy: -601.477 where: short stacking energy: -251.089 Base-Backbone interact. energy: -0.918 local terms energy: -258.753198 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -858.704168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.704168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.868479 (E_RNA) where: Base-Base interactions energy: -595.682 where: short stacking energy: -247.841 Base-Backbone interact. energy: -1.424 local terms energy: -262.762234 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -839.135791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.135791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.219623 (E_RNA) where: Base-Base interactions energy: -572.368 where: short stacking energy: -249.177 Base-Backbone interact. energy: -1.796 local terms energy: -267.056071 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -797.711116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.711116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.461878 (E_RNA) where: Base-Base interactions energy: -539.993 where: short stacking energy: -241.574 Base-Backbone interact. energy: -0.258 local terms energy: -264.211470 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -68.313 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1080.434997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.434997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.958214 (E_RNA) where: Base-Base interactions energy: -752.896 where: short stacking energy: -331.090 Base-Backbone interact. energy: -0.674 local terms energy: -327.388633 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -70.355 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -98.550 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1094.719315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.719315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.200957 (E_RNA) where: Base-Base interactions energy: -754.881 where: short stacking energy: -331.368 Base-Backbone interact. energy: -0.094 local terms energy: -340.225815 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -53.260 tors. eta vs tors. theta energy: -101.804 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1049.844240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.844240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.441975 (E_RNA) where: Base-Base interactions energy: -731.335 where: short stacking energy: -314.718 Base-Backbone interact. energy: -1.454 local terms energy: -317.652330 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -97.434 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1030.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.559083 (E_RNA) where: Base-Base interactions energy: -724.437 where: short stacking energy: -310.145 Base-Backbone interact. energy: -0.843 local terms energy: -305.279441 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -94.950 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -966.862595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.862595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.940612 (E_RNA) where: Base-Base interactions energy: -662.118 where: short stacking energy: -293.063 Base-Backbone interact. energy: 1.694 local terms energy: -307.516464 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -84.913 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -899.462129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.462129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.971990 (E_RNA) where: Base-Base interactions energy: -609.212 where: short stacking energy: -271.633 Base-Backbone interact. energy: -1.008 local terms energy: -289.752168 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -86.142 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -886.006934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.006934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.589579 (E_RNA) where: Base-Base interactions energy: -609.750 where: short stacking energy: -271.748 Base-Backbone interact. energy: -0.373 local terms energy: -276.466908 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -829.672996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.672996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.626346 (E_RNA) where: Base-Base interactions energy: -556.997 where: short stacking energy: -231.994 Base-Backbone interact. energy: 1.478 local terms energy: -277.107913 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -849.366075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.366075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.777291 (E_RNA) where: Base-Base interactions energy: -608.749 where: short stacking energy: -260.523 Base-Backbone interact. energy: -1.092 local terms energy: -240.936522 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -69.075 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -769.361760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.361760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.732776 (E_RNA) where: Base-Base interactions energy: -513.022 where: short stacking energy: -221.523 Base-Backbone interact. energy: 2.070 local terms energy: -260.780507 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1116.316383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.316383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.764891 (E_RNA) where: Base-Base interactions energy: -758.678 where: short stacking energy: -328.067 Base-Backbone interact. energy: -1.238 local terms energy: -356.848203 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -107.532 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1067.152516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.640760 (E_RNA) where: Base-Base interactions energy: -732.295 where: short stacking energy: -318.654 Base-Backbone interact. energy: -0.449 local terms energy: -334.896278 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -95.654 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1053.239635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.239635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.819622 (E_RNA) where: Base-Base interactions energy: -737.842 where: short stacking energy: -317.735 Base-Backbone interact. energy: -1.246 local terms energy: -316.731831 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -101.550 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1025.159912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.159912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.196619 (E_RNA) where: Base-Base interactions energy: -715.121 where: short stacking energy: -283.342 Base-Backbone interact. energy: -2.291 local terms energy: -308.784606 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -91.888 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -961.178193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.178193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.818129 (E_RNA) where: Base-Base interactions energy: -651.160 where: short stacking energy: -297.212 Base-Backbone interact. energy: -0.310 local terms energy: -311.347986 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -68.239 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -90.476 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -872.996249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.996249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.808581 (E_RNA) where: Base-Base interactions energy: -588.361 where: short stacking energy: -244.404 Base-Backbone interact. energy: 0.396 local terms energy: -285.843694 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -48.966 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -853.463059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.463059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.757032 (E_RNA) where: Base-Base interactions energy: -585.003 where: short stacking energy: -245.124 Base-Backbone interact. energy: 1.992 local terms energy: -271.745778 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -71.906 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -865.916362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.916362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.795322 (E_RNA) where: Base-Base interactions energy: -601.032 where: short stacking energy: -261.643 Base-Backbone interact. energy: -0.958 local terms energy: -264.805582 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -828.054777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.054777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.645487 (E_RNA) where: Base-Base interactions energy: -572.971 where: short stacking energy: -244.454 Base-Backbone interact. energy: 1.581 local terms energy: -259.255690 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -800.460730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.460730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.312894 (E_RNA) where: Base-Base interactions energy: -562.305 where: short stacking energy: -239.556 Base-Backbone interact. energy: 1.029 local terms energy: -241.036399 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -75.898 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1104.312684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.312684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.138696 (E_RNA) where: Base-Base interactions energy: -758.008 where: short stacking energy: -330.879 Base-Backbone interact. energy: -0.529 local terms energy: -346.601575 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -103.120 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1050.824571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.824571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.630923 (E_RNA) where: Base-Base interactions energy: -722.089 where: short stacking energy: -303.384 Base-Backbone interact. energy: -0.779 local terms energy: -328.763125 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -63.267 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -96.312 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1025.956642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.956642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.826221 (E_RNA) where: Base-Base interactions energy: -708.654 where: short stacking energy: -295.285 Base-Backbone interact. energy: -0.150 local terms energy: -318.022662 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -57.996 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -92.686 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1038.401272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.401272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.121048 (E_RNA) where: Base-Base interactions energy: -710.830 where: short stacking energy: -311.460 Base-Backbone interact. energy: -3.319 local terms energy: -325.972179 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -99.893 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -972.877008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.877008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.267894 (E_RNA) where: Base-Base interactions energy: -672.934 where: short stacking energy: -282.381 Base-Backbone interact. energy: -1.252 local terms energy: -299.081626 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -893.983931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.137862 (E_RNA) where: Base-Base interactions energy: -610.051 where: short stacking energy: -270.965 Base-Backbone interact. energy: -0.077 local terms energy: -285.009630 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -87.409 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -861.360773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.360773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.635882 (E_RNA) where: Base-Base interactions energy: -581.396 where: short stacking energy: -243.868 Base-Backbone interact. energy: -0.844 local terms energy: -280.395676 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -69.053 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -854.581296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.581296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.906927 (E_RNA) where: Base-Base interactions energy: -594.639 where: short stacking energy: -239.491 Base-Backbone interact. energy: -0.330 local terms energy: -261.938061 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -822.444638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.444638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.194516 (E_RNA) where: Base-Base interactions energy: -573.846 where: short stacking energy: -245.043 Base-Backbone interact. energy: -0.916 local terms energy: -248.432312 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -829.680152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.680152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.090118 (E_RNA) where: Base-Base interactions energy: -570.385 where: short stacking energy: -246.602 Base-Backbone interact. energy: -0.918 local terms energy: -261.786741 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1103.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.543239 (E_RNA) where: Base-Base interactions energy: -758.595 where: short stacking energy: -324.876 Base-Backbone interact. energy: -2.066 local terms energy: -343.882175 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -52.045 tors. eta vs tors. theta energy: -103.351 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1046.911679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.911679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.539662 (E_RNA) where: Base-Base interactions energy: -716.184 where: short stacking energy: -318.720 Base-Backbone interact. energy: -0.574 local terms energy: -330.782346 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -89.611 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1047.345294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.345294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.091282 (E_RNA) where: Base-Base interactions energy: -726.982 where: short stacking energy: -302.692 Base-Backbone interact. energy: -1.464 local terms energy: -319.644995 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -98.302 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1004.614371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.614371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.927188 (E_RNA) where: Base-Base interactions energy: -703.102 where: short stacking energy: -300.145 Base-Backbone interact. energy: -1.796 local terms energy: -301.030015 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -90.502 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -954.326529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.326529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.537377 (E_RNA) where: Base-Base interactions energy: -663.537 where: short stacking energy: -282.061 Base-Backbone interact. energy: -0.177 local terms energy: -291.823431 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -895.887691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.887691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.050327 (E_RNA) where: Base-Base interactions energy: -609.318 where: short stacking energy: -252.260 Base-Backbone interact. energy: -0.794 local terms energy: -288.937829 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -859.416130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.416130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.768912 (E_RNA) where: Base-Base interactions energy: -601.065 where: short stacking energy: -266.298 Base-Backbone interact. energy: -0.691 local terms energy: -259.013250 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -847.577983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.577983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.055274 (E_RNA) where: Base-Base interactions energy: -577.870 where: short stacking energy: -240.261 Base-Backbone interact. energy: -0.128 local terms energy: -271.056790 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -71.095 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -838.149583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.149583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.912319 (E_RNA) where: Base-Base interactions energy: -578.115 where: short stacking energy: -262.496 Base-Backbone interact. energy: -0.903 local terms energy: -260.893909 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -82.232 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -827.689907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.689907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.561655 (E_RNA) where: Base-Base interactions energy: -567.565 where: short stacking energy: -252.824 Base-Backbone interact. energy: -0.788 local terms energy: -260.209013 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1095.620516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.620516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.205636 (E_RNA) where: Base-Base interactions energy: -761.870 where: short stacking energy: -334.451 Base-Backbone interact. energy: 0.300 local terms energy: -334.635411 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -103.911 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1075.905665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.905665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.833766 (E_RNA) where: Base-Base interactions energy: -738.131 where: short stacking energy: -328.761 Base-Backbone interact. energy: -0.898 local terms energy: -337.804073 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -104.444 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1052.157470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.157470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.214409 (E_RNA) where: Base-Base interactions energy: -730.170 where: short stacking energy: -306.693 Base-Backbone interact. energy: -0.506 local terms energy: -322.539204 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -97.309 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -986.906875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.906875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.584564 (E_RNA) where: Base-Base interactions energy: -669.525 where: short stacking energy: -307.027 Base-Backbone interact. energy: -0.663 local terms energy: -317.396118 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -67.008 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -91.786 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -993.393039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.393039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.239395 (E_RNA) where: Base-Base interactions energy: -695.255 where: short stacking energy: -301.157 Base-Backbone interact. energy: 0.240 local terms energy: -299.224363 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -87.579 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -885.086690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.086690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.005114 (E_RNA) where: Base-Base interactions energy: -591.933 where: short stacking energy: -256.654 Base-Backbone interact. energy: -1.095 local terms energy: -292.977438 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -74.841 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -855.576961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.576961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.590211 (E_RNA) where: Base-Base interactions energy: -596.223 where: short stacking energy: -243.303 Base-Backbone interact. energy: -1.048 local terms energy: -259.319541 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -75.275 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -861.240836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.240836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.574377 (E_RNA) where: Base-Base interactions energy: -604.646 where: short stacking energy: -247.131 Base-Backbone interact. energy: 6.080 local terms energy: -265.008182 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -73.299 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -839.723774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.723774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.101794 (E_RNA) where: Base-Base interactions energy: -562.053 where: short stacking energy: -239.521 Base-Backbone interact. energy: -1.190 local terms energy: -277.858354 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -75.581 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -816.121954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.121954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.476866 (E_RNA) where: Base-Base interactions energy: -563.920 where: short stacking energy: -234.341 Base-Backbone interact. energy: 1.509 local terms energy: -255.065819 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -61.962 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1075.026130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.026130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.407666 (E_RNA) where: Base-Base interactions energy: -739.202 where: short stacking energy: -312.512 Base-Backbone interact. energy: -1.276 local terms energy: -334.929933 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -69.001 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1064.540960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.540960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.152543 (E_RNA) where: Base-Base interactions energy: -731.754 where: short stacking energy: -326.313 Base-Backbone interact. energy: -0.977 local terms energy: -332.421675 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -97.918 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1036.990870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.990870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.513790 (E_RNA) where: Base-Base interactions energy: -715.991 where: short stacking energy: -314.949 Base-Backbone interact. energy: -1.003 local terms energy: -320.520089 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -90.650 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1014.897663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.897663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.171393 (E_RNA) where: Base-Base interactions energy: -685.410 where: short stacking energy: -295.452 Base-Backbone interact. energy: -0.938 local terms energy: -328.823152 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -983.194667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.194667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.220401 (E_RNA) where: Base-Base interactions energy: -692.645 where: short stacking energy: -289.755 Base-Backbone interact. energy: -0.363 local terms energy: -291.212778 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -92.989 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -890.537992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.537992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.658997 (E_RNA) where: Base-Base interactions energy: -607.645 where: short stacking energy: -240.449 Base-Backbone interact. energy: -0.554 local terms energy: -283.459535 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -74.698 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -886.965806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.965806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.181201 (E_RNA) where: Base-Base interactions energy: -605.057 where: short stacking energy: -249.920 Base-Backbone interact. energy: -1.483 local terms energy: -281.640877 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -74.973 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -835.408915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.408915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.638098 (E_RNA) where: Base-Base interactions energy: -566.144 where: short stacking energy: -236.687 Base-Backbone interact. energy: 1.379 local terms energy: -271.873480 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -71.311 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -828.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.382814 (E_RNA) where: Base-Base interactions energy: -588.677 where: short stacking energy: -258.814 Base-Backbone interact. energy: 0.266 local terms energy: -242.971628 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -77.662 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -825.993652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.993652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.919600 (E_RNA) where: Base-Base interactions energy: -561.303 where: short stacking energy: -218.820 Base-Backbone interact. energy: -0.871 local terms energy: -264.745721 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1079.756269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.756269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.881903 (E_RNA) where: Base-Base interactions energy: -751.607 where: short stacking energy: -320.243 Base-Backbone interact. energy: -1.056 local terms energy: -328.218914 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -97.149 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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1076.632954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.632954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.055112 (E_RNA) where: Base-Base interactions energy: -740.847 where: short stacking energy: -321.119 Base-Backbone interact. energy: -1.249 local terms energy: -334.959136 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -71.683 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -104.536 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1032.715750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.715750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.644537 (E_RNA) where: Base-Base interactions energy: -705.532 where: short stacking energy: -303.137 Base-Backbone interact. energy: -1.570 local terms energy: -326.543103 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -96.158 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1008.138512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.138512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.265544 (E_RNA) where: Base-Base interactions energy: -696.188 where: short stacking energy: -304.025 Base-Backbone interact. energy: -0.407 local terms energy: -312.671114 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -64.441 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -89.668 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -990.380984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.380984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.643777 (E_RNA) where: Base-Base interactions energy: -683.854 where: short stacking energy: -307.164 Base-Backbone interact. energy: -0.677 local terms energy: -307.112785 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -92.629 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -933.553218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.553218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.306575 (E_RNA) where: Base-Base interactions energy: -634.828 where: short stacking energy: -276.345 Base-Backbone interact. energy: 0.137 local terms energy: -299.615345 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -91.661 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -854.210646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.210646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.441966 (E_RNA) where: Base-Base interactions energy: -582.841 where: short stacking energy: -254.565 Base-Backbone interact. energy: -1.301 local terms energy: -271.300316 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -875.785327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.785327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.018498 (E_RNA) where: Base-Base interactions energy: -618.893 where: short stacking energy: -247.819 Base-Backbone interact. energy: -0.507 local terms energy: -257.618448 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -67.592 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -821.069198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.069198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.220175 (E_RNA) where: Base-Base interactions energy: -570.364 where: short stacking energy: -240.694 Base-Backbone interact. energy: 1.956 local terms energy: -253.812757 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -772.373330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.373330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.013846 (E_RNA) where: Base-Base interactions energy: -520.278 where: short stacking energy: -226.724 Base-Backbone interact. energy: 2.172 local terms energy: -255.907757 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1080.731821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.731821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.453398 (E_RNA) where: Base-Base interactions energy: -744.858 where: short stacking energy: -320.685 Base-Backbone interact. energy: -0.304 local terms energy: -336.291722 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -73.020 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -98.016 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1072.782388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.782388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.987642 (E_RNA) where: Base-Base interactions energy: -731.675 where: short stacking energy: -323.161 Base-Backbone interact. energy: -1.004 local terms energy: -340.308955 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -101.902 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1025.432154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.432154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.282548 (E_RNA) where: Base-Base interactions energy: -710.314 where: short stacking energy: -308.644 Base-Backbone interact. energy: -1.476 local terms energy: -314.493161 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -994.636900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.636900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.424187 (E_RNA) where: Base-Base interactions energy: -675.873 where: short stacking energy: -297.617 Base-Backbone interact. energy: -0.674 local terms energy: -318.877353 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -93.507 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -950.443988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.443988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.181454 (E_RNA) where: Base-Base interactions energy: -655.499 where: short stacking energy: -277.939 Base-Backbone interact. energy: -0.624 local terms energy: -295.058243 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -80.217 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -971.294345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.294345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.971484 (E_RNA) where: Base-Base interactions energy: -677.476 where: short stacking energy: -291.155 Base-Backbone interact. energy: -0.304 local terms energy: -294.190746 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -93.588 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -882.364009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.364009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.641208 (E_RNA) where: Base-Base interactions energy: -596.572 where: short stacking energy: -257.981 Base-Backbone interact. energy: -0.480 local terms energy: -286.589285 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -79.253 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -851.192229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.192229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.367159 (E_RNA) where: Base-Base interactions energy: -580.644 where: short stacking energy: -244.518 Base-Backbone interact. energy: 1.937 local terms energy: -273.659759 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -66.861 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -800.045383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.045383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.712843 (E_RNA) where: Base-Base interactions energy: -553.568 where: short stacking energy: -233.428 Base-Backbone interact. energy: 0.353 local terms energy: -247.497825 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -814.502995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.502995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.219262 (E_RNA) where: Base-Base interactions energy: -571.796 where: short stacking energy: -249.040 Base-Backbone interact. energy: -1.456 local terms energy: -242.967593 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1088.195407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.195407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.876902 (E_RNA) where: Base-Base interactions energy: -760.557 where: short stacking energy: -326.339 Base-Backbone interact. energy: -0.949 local terms energy: -327.371004 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -103.446 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1046.957194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.957194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.422522 (E_RNA) where: Base-Base interactions energy: -736.013 where: short stacking energy: -316.040 Base-Backbone interact. energy: 0.753 local terms energy: -312.162793 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1038.356823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.356823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.978095 (E_RNA) where: Base-Base interactions energy: -715.837 where: short stacking energy: -316.139 Base-Backbone interact. energy: -0.643 local terms energy: -322.498277 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -95.085 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -970.892745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.892745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.922736 (E_RNA) where: Base-Base interactions energy: -656.736 where: short stacking energy: -277.265 Base-Backbone interact. energy: -0.718 local terms energy: -314.469007 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -917.787373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.787373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.793291 (E_RNA) where: Base-Base interactions energy: -632.950 where: short stacking energy: -270.939 Base-Backbone interact. energy: -2.140 local terms energy: -283.703085 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -79.929 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -947.476282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.476282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.173073 (E_RNA) where: Base-Base interactions energy: -678.656 where: short stacking energy: -296.257 Base-Backbone interact. energy: 1.617 local terms energy: -272.134515 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -84.133 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -878.346292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.346292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.042657 (E_RNA) where: Base-Base interactions energy: -605.229 where: short stacking energy: -269.681 Base-Backbone interact. energy: -0.232 local terms energy: -273.580873 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -73.878 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -815.893262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.893262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.059115 (E_RNA) where: Base-Base interactions energy: -576.037 where: short stacking energy: -241.098 Base-Backbone interact. energy: -0.440 local terms energy: -240.581940 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -66.630 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -813.370646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.370646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.267628 (E_RNA) where: Base-Base interactions energy: -551.707 where: short stacking energy: -240.236 Base-Backbone interact. energy: 1.158 local terms energy: -264.718580 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -807.401231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.401231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.538788 (E_RNA) where: Base-Base interactions energy: -553.513 where: short stacking energy: -238.597 Base-Backbone interact. energy: -0.486 local terms energy: -254.539674 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1093.667352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.667352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.011412 (E_RNA) where: Base-Base interactions energy: -754.261 where: short stacking energy: -316.193 Base-Backbone interact. energy: -1.305 local terms energy: -338.445325 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -52.866 tors. eta vs tors. theta energy: -101.745 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1037.517541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.517541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.475067 (E_RNA) where: Base-Base interactions energy: -721.017 where: short stacking energy: -308.395 Base-Backbone interact. energy: -0.477 local terms energy: -316.981013 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -89.628 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1044.524269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.524269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.024372 (E_RNA) where: Base-Base interactions energy: -716.873 where: short stacking energy: -314.848 Base-Backbone interact. energy: -1.001 local terms energy: -327.150184 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -94.471 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -967.242458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.242458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.978234 (E_RNA) where: Base-Base interactions energy: -657.954 where: short stacking energy: -293.491 Base-Backbone interact. energy: 0.708 local terms energy: -310.732014 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -998.756003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.756003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.117601 (E_RNA) where: Base-Base interactions energy: -709.457 where: short stacking energy: -299.562 Base-Backbone interact. energy: -1.006 local terms energy: -289.653726 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -89.884 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -905.795068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.795068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.290842 (E_RNA) where: Base-Base interactions energy: -613.827 where: short stacking energy: -280.276 Base-Backbone interact. energy: -1.757 local terms energy: -291.707036 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -80.113 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -892.483583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.483583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.645926 (E_RNA) where: Base-Base interactions energy: -623.423 where: short stacking energy: -256.911 Base-Backbone interact. energy: -1.112 local terms energy: -269.110854 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -875.926903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.926903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.464661 (E_RNA) where: Base-Base interactions energy: -575.795 where: short stacking energy: -240.927 Base-Backbone interact. energy: -1.308 local terms energy: -300.361755 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -69.568 flat angles C4'-P-C4' energy: -64.267 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -831.822027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.822027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.277685 (E_RNA) where: Base-Base interactions energy: -587.351 where: short stacking energy: -235.745 Base-Backbone interact. energy: -0.285 local terms energy: -246.642011 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -69.210 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -814.370465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.370465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.272020 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -246.982 Base-Backbone interact. energy: 0.357 local terms energy: -250.944766 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1087.377511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.377511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.725316 (E_RNA) where: Base-Base interactions energy: -741.367 where: short stacking energy: -323.634 Base-Backbone interact. energy: -0.473 local terms energy: -345.884594 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -104.726 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1062.178939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.178939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.346383 (E_RNA) where: Base-Base interactions energy: -729.614 where: short stacking energy: -319.090 Base-Backbone interact. energy: 0.621 local terms energy: -334.353250 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -49.451 tors. eta vs tors. theta energy: -95.588 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1032.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.430867 (E_RNA) where: Base-Base interactions energy: -714.070 where: short stacking energy: -308.513 Base-Backbone interact. energy: 1.195 local terms energy: -320.555473 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -86.519 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -996.424809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.424809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.809359 (E_RNA) where: Base-Base interactions energy: -701.655 where: short stacking energy: -298.248 Base-Backbone interact. energy: -0.460 local terms energy: -295.694572 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -92.304 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -937.839165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.839165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.607279 (E_RNA) where: Base-Base interactions energy: -650.399 where: short stacking energy: -283.809 Base-Backbone interact. energy: 0.762 local terms energy: -288.970282 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -89.484 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -903.596067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.596067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.054019 (E_RNA) where: Base-Base interactions energy: -619.059 where: short stacking energy: -263.702 Base-Backbone interact. energy: -0.922 local terms energy: -284.072948 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -886.547548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.547548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.823678 (E_RNA) where: Base-Base interactions energy: -623.142 where: short stacking energy: -263.124 Base-Backbone interact. energy: -1.947 local terms energy: -262.733890 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -892.501133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.501133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.614611 (E_RNA) where: Base-Base interactions energy: -599.468 where: short stacking energy: -257.176 Base-Backbone interact. energy: -1.543 local terms energy: -292.602970 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -74.455 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -842.070229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.070229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.645871 (E_RNA) where: Base-Base interactions energy: -571.539 where: short stacking energy: -251.193 Base-Backbone interact. energy: 2.998 local terms energy: -274.105361 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -784.734058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.734058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.710465 (E_RNA) where: Base-Base interactions energy: -550.218 where: short stacking energy: -220.475 Base-Backbone interact. energy: -1.583 local terms energy: -233.909947 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -63.750 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1106.992659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.992659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.426392 (E_RNA) where: Base-Base interactions energy: -763.453 where: short stacking energy: -336.763 Base-Backbone interact. energy: -0.998 local terms energy: -342.975051 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -103.402 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1038.418930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.418930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.453960 (E_RNA) where: Base-Base interactions energy: -706.670 where: short stacking energy: -310.884 Base-Backbone interact. energy: -0.604 local terms energy: -332.180120 where: bonds (distance) C4'-P energy: -61.973 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -69.850 flat angles P-C4'-P energy: -51.034 tors. eta vs tors. theta energy: -90.850 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1026.808359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.808359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.306575 (E_RNA) where: Base-Base interactions energy: -717.320 where: short stacking energy: -293.116 Base-Backbone interact. energy: -0.884 local terms energy: -309.102593 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -91.859 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -996.865836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.865836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.578443 (E_RNA) where: Base-Base interactions energy: -684.727 where: short stacking energy: -300.334 Base-Backbone interact. energy: -1.005 local terms energy: -311.846390 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -49.780 tors. eta vs tors. theta energy: -90.083 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -940.673640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.673640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.791688 (E_RNA) where: Base-Base interactions energy: -664.716 where: short stacking energy: -279.283 Base-Backbone interact. energy: -0.979 local terms energy: -276.097481 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -81.896 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: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -918.377694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.377694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.418836 (E_RNA) where: Base-Base interactions energy: -632.626 where: short stacking energy: -280.843 Base-Backbone interact. energy: -0.005 local terms energy: -287.788341 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -84.871 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -869.107757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.107757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.801284 (E_RNA) where: Base-Base interactions energy: -577.540 where: short stacking energy: -252.153 Base-Backbone interact. energy: -1.984 local terms energy: -291.277069 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -841.116606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.116606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.781747 (E_RNA) where: Base-Base interactions energy: -581.299 where: short stacking energy: -250.949 Base-Backbone interact. energy: -0.276 local terms energy: -260.206907 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -73.569 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -819.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.361153 (E_RNA) where: Base-Base interactions energy: -565.169 where: short stacking energy: -242.510 Base-Backbone interact. energy: 0.424 local terms energy: -256.615720 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -803.757438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.757438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.424628 (E_RNA) where: Base-Base interactions energy: -564.818 where: short stacking energy: -237.420 Base-Backbone interact. energy: 1.486 local terms energy: -242.092684 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1099.471289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.471289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.440818 (E_RNA) where: Base-Base interactions energy: -768.961 where: short stacking energy: -327.449 Base-Backbone interact. energy: -1.079 local terms energy: -330.400250 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -69.037 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -103.463 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1031.479510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.479510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.853347 (E_RNA) where: Base-Base interactions energy: -704.646 where: short stacking energy: -312.616 Base-Backbone interact. energy: -0.647 local terms energy: -326.559980 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -91.956 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1014.239167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.239167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.449117 (E_RNA) where: Base-Base interactions energy: -709.084 where: short stacking energy: -310.978 Base-Backbone interact. energy: -0.842 local terms energy: -305.522762 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -93.691 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1010.776113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.776113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.010959 (E_RNA) where: Base-Base interactions energy: -708.591 where: short stacking energy: -304.666 Base-Backbone interact. energy: -0.796 local terms energy: -302.623511 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -92.433 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -973.719017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.719017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.127780 (E_RNA) where: Base-Base interactions energy: -669.631 where: short stacking energy: -300.246 Base-Backbone interact. energy: 1.279 local terms energy: -306.775092 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -92.141 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -903.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.444821 (E_RNA) where: Base-Base interactions energy: -625.693 where: short stacking energy: -276.664 Base-Backbone interact. energy: -0.738 local terms energy: -278.013453 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -904.666464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.666464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.943003 (E_RNA) where: Base-Base interactions energy: -607.752 where: short stacking energy: -280.117 Base-Backbone interact. energy: -1.866 local terms energy: -296.325675 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -88.078 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -872.301189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.301189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.062089 (E_RNA) where: Base-Base interactions energy: -588.489 where: short stacking energy: -249.129 Base-Backbone interact. energy: -0.736 local terms energy: -283.836382 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -69.627 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -801.566375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.566375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.553498 (E_RNA) where: Base-Base interactions energy: -540.341 where: short stacking energy: -232.615 Base-Backbone interact. energy: -1.587 local terms energy: -260.625425 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -72.370 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -801.244279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.244279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.804743 (E_RNA) where: Base-Base interactions energy: -546.111 where: short stacking energy: -224.100 Base-Backbone interact. energy: -0.508 local terms energy: -257.185326 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1095.844729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.844729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.260286 (E_RNA) where: Base-Base interactions energy: -735.846 where: short stacking energy: -313.726 Base-Backbone interact. energy: -1.261 local terms energy: -359.152545 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -104.929 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1044.129599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.129599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.936806 (E_RNA) where: Base-Base interactions energy: -716.765 where: short stacking energy: -309.636 Base-Backbone interact. energy: 0.950 local terms energy: -329.121607 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -93.468 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1023.762691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.762691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.964269 (E_RNA) where: Base-Base interactions energy: -697.925 where: short stacking energy: -312.235 Base-Backbone interact. energy: -0.899 local terms energy: -326.139605 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -57.723 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -101.140 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1000.549189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.549189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.204754 (E_RNA) where: Base-Base interactions energy: -693.120 where: short stacking energy: -293.944 Base-Backbone interact. energy: -1.629 local terms energy: -306.455886 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -988.019596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.019596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.850352 (E_RNA) where: Base-Base interactions energy: -686.183 where: short stacking energy: -297.054 Base-Backbone interact. energy: -0.720 local terms energy: -301.946999 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -94.787 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -898.784155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.784155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.018221 (E_RNA) where: Base-Base interactions energy: -626.012 where: short stacking energy: -267.274 Base-Backbone interact. energy: -0.334 local terms energy: -272.671895 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -78.068 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -877.168757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.168757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.995822 (E_RNA) where: Base-Base interactions energy: -618.306 where: short stacking energy: -268.157 Base-Backbone interact. energy: 2.366 local terms energy: -262.055915 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -72.609 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -879.287205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.793650 (E_RNA) where: Base-Base interactions energy: -600.030 where: short stacking energy: -254.362 Base-Backbone interact. energy: -2.089 local terms energy: -278.674770 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -815.376383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.376383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.988784 (E_RNA) where: Base-Base interactions energy: -573.265 where: short stacking energy: -239.978 Base-Backbone interact. energy: 4.694 local terms energy: -247.418257 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -784.668957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.668957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.844780 (E_RNA) where: Base-Base interactions energy: -549.389 where: short stacking energy: -238.241 Base-Backbone interact. energy: 0.139 local terms energy: -236.595128 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -69.492 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1095.619535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.619535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.008938 (E_RNA) where: Base-Base interactions energy: -773.075 where: short stacking energy: -331.067 Base-Backbone interact. energy: -0.505 local terms energy: -322.429119 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -95.261 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1040.621364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.621364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.953785 (E_RNA) where: Base-Base interactions energy: -709.487 where: short stacking energy: -304.233 Base-Backbone interact. energy: -2.176 local terms energy: -329.291168 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -96.610 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1038.366264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.366264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.712773 (E_RNA) where: Base-Base interactions energy: -708.121 where: short stacking energy: -308.882 Base-Backbone interact. energy: 1.649 local terms energy: -332.240700 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -98.537 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1011.161303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.161303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.895428 (E_RNA) where: Base-Base interactions energy: -681.411 where: short stacking energy: -284.868 Base-Backbone interact. energy: -1.349 local terms energy: -329.135021 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -91.904 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -973.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.935861 (E_RNA) where: Base-Base interactions energy: -676.046 where: short stacking energy: -278.265 Base-Backbone interact. energy: -0.589 local terms energy: -298.300606 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -86.054 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -895.476425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.476425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.619168 (E_RNA) where: Base-Base interactions energy: -616.126 where: short stacking energy: -253.505 Base-Backbone interact. energy: -2.575 local terms energy: -277.918896 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -73.075 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -851.098518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.098518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.516566 (E_RNA) where: Base-Base interactions energy: -588.590 where: short stacking energy: -254.790 Base-Backbone interact. energy: -0.907 local terms energy: -263.019504 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -839.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.474826 (E_RNA) where: Base-Base interactions energy: -586.610 where: short stacking energy: -242.390 Base-Backbone interact. energy: -1.546 local terms energy: -252.318856 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -840.674730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.674730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.402751 (E_RNA) where: Base-Base interactions energy: -587.210 where: short stacking energy: -247.242 Base-Backbone interact. energy: -1.015 local terms energy: -253.177406 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -787.205497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.205497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.003582 (E_RNA) where: Base-Base interactions energy: -554.689 where: short stacking energy: -224.824 Base-Backbone interact. energy: 0.531 local terms energy: -233.846009 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -65.293 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1099.718259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.718259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.360543 (E_RNA) where: Base-Base interactions energy: -776.030 where: short stacking energy: -320.032 Base-Backbone interact. energy: -1.500 local terms energy: -322.831055 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -95.712 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1047.087552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.087552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.578140 (E_RNA) where: Base-Base interactions energy: -705.141 where: short stacking energy: -307.079 Base-Backbone interact. energy: -0.787 local terms energy: -342.649885 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -96.983 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1027.279376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.279376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.734121 (E_RNA) where: Base-Base interactions energy: -697.557 where: short stacking energy: -298.737 Base-Backbone interact. energy: -2.822 local terms energy: -328.355348 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -92.719 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1013.000636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.000636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.141815 (E_RNA) where: Base-Base interactions energy: -728.414 where: short stacking energy: -302.965 Base-Backbone interact. energy: -0.885 local terms energy: -284.842661 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -95.297 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -964.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.968421 (E_RNA) where: Base-Base interactions energy: -642.873 where: short stacking energy: -288.103 Base-Backbone interact. energy: -2.083 local terms energy: -321.012572 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -95.410 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -883.534033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.534033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.013365 (E_RNA) where: Base-Base interactions energy: -603.961 where: short stacking energy: -260.660 Base-Backbone interact. energy: -0.912 local terms energy: -279.140457 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -73.367 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -863.319154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.319154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.976507 (E_RNA) where: Base-Base interactions energy: -598.171 where: short stacking energy: -261.676 Base-Backbone interact. energy: -2.345 local terms energy: -263.459849 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -857.527679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.527679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.052708 (E_RNA) where: Base-Base interactions energy: -588.074 where: short stacking energy: -241.066 Base-Backbone interact. energy: -0.456 local terms energy: -270.523319 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -75.010 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -870.690273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.690273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.473783 (E_RNA) where: Base-Base interactions energy: -592.097 where: short stacking energy: -250.544 Base-Backbone interact. energy: -0.376 local terms energy: -280.001123 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -81.076 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -794.451431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.577956 (E_RNA) where: Base-Base interactions energy: -548.667 where: short stacking energy: -225.504 Base-Backbone interact. energy: -0.332 local terms energy: -246.579486 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -68.128 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1102.454327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.454327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.074593 (E_RNA) where: Base-Base interactions energy: -776.942 where: short stacking energy: -336.891 Base-Backbone interact. energy: -0.050 local terms energy: -326.082836 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -93.748 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1054.582556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.582556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.362977 (E_RNA) where: Base-Base interactions energy: -727.179 where: short stacking energy: -322.761 Base-Backbone interact. energy: -0.641 local terms energy: -328.542988 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -96.100 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1033.250621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.250621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.027961 (E_RNA) where: Base-Base interactions energy: -726.419 where: short stacking energy: -302.874 Base-Backbone interact. energy: -1.999 local terms energy: -305.609236 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -89.703 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1006.128842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.128842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.204646 (E_RNA) where: Base-Base interactions energy: -696.306 where: short stacking energy: -302.400 Base-Backbone interact. energy: 0.380 local terms energy: -311.278568 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -91.960 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1018.815350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.815350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.691438 (E_RNA) where: Base-Base interactions energy: -718.006 where: short stacking energy: -320.829 Base-Backbone interact. energy: -0.619 local terms energy: -301.066486 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -98.766 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -891.147569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.147569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.330282 (E_RNA) where: Base-Base interactions energy: -603.785 where: short stacking energy: -267.938 Base-Backbone interact. energy: 0.932 local terms energy: -289.476782 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -80.332 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -861.184326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.184326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.283684 (E_RNA) where: Base-Base interactions energy: -583.684 where: short stacking energy: -259.606 Base-Backbone interact. energy: 0.029 local terms energy: -278.627774 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -70.389 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -876.350096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.350096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.893638 (E_RNA) where: Base-Base interactions energy: -604.568 where: short stacking energy: -250.547 Base-Backbone interact. energy: -2.434 local terms energy: -270.891215 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -77.324 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -851.792234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.792234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.633317 (E_RNA) where: Base-Base interactions energy: -587.524 where: short stacking energy: -259.095 Base-Backbone interact. energy: -0.472 local terms energy: -264.637270 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -77.141 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -783.148328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.148328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.525150 (E_RNA) where: Base-Base interactions energy: -556.159 where: short stacking energy: -234.685 Base-Backbone interact. energy: -0.309 local terms energy: -227.057555 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1100.923277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.923277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.458855 (E_RNA) where: Base-Base interactions energy: -773.719 where: short stacking energy: -314.596 Base-Backbone interact. energy: 2.504 local terms energy: -330.244086 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -70.646 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -97.716 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1049.482862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.482862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.285796 (E_RNA) where: Base-Base interactions energy: -713.768 where: short stacking energy: -316.353 Base-Backbone interact. energy: -2.767 local terms energy: -333.750763 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -96.010 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1004.321051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.321051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.177809 (E_RNA) where: Base-Base interactions energy: -687.223 where: short stacking energy: -297.632 Base-Backbone interact. energy: -1.981 local terms energy: -315.973893 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -93.739 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1017.591192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.591192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.240765 (E_RNA) where: Base-Base interactions energy: -712.929 where: short stacking energy: -300.115 Base-Backbone interact. energy: 1.547 local terms energy: -306.858922 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -95.089 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1019.962468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.962468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.593250 (E_RNA) where: Base-Base interactions energy: -703.692 where: short stacking energy: -293.553 Base-Backbone interact. energy: 0.414 local terms energy: -317.315096 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -94.713 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -911.645585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.645585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.018708 (E_RNA) where: Base-Base interactions energy: -616.192 where: short stacking energy: -282.056 Base-Backbone interact. energy: -0.638 local terms energy: -295.188828 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -87.077 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -872.165795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.165795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.360412 (E_RNA) where: Base-Base interactions energy: -589.907 where: short stacking energy: -255.969 Base-Backbone interact. energy: -0.017 local terms energy: -283.436042 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -866.952059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.952059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.238432 (E_RNA) where: Base-Base interactions energy: -589.911 where: short stacking energy: -265.365 Base-Backbone interact. energy: -1.026 local terms energy: -277.301757 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -82.496 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -825.970297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.970297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.197755 (E_RNA) where: Base-Base interactions energy: -565.962 where: short stacking energy: -235.899 Base-Backbone interact. energy: -0.568 local terms energy: -260.667531 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -837.856716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.856716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.279852 (E_RNA) where: Base-Base interactions energy: -575.812 where: short stacking energy: -253.026 Base-Backbone interact. energy: 0.854 local terms energy: -264.321075 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -71.593 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1091.916122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.916122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.551611 (E_RNA) where: Base-Base interactions energy: -763.566 where: short stacking energy: -305.620 Base-Backbone interact. energy: -1.287 local terms energy: -327.698807 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -92.088 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1056.417691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.371249 (E_RNA) where: Base-Base interactions energy: -723.268 where: short stacking energy: -325.512 Base-Backbone interact. energy: -0.616 local terms energy: -333.487279 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -97.347 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1027.060231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.060231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.648512 (E_RNA) where: Base-Base interactions energy: -705.341 where: short stacking energy: -307.205 Base-Backbone interact. energy: -1.631 local terms energy: -320.676641 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -90.045 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1012.839994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.839994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.363505 (E_RNA) where: Base-Base interactions energy: -703.753 where: short stacking energy: -310.682 Base-Backbone interact. energy: -0.726 local terms energy: -308.884256 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -103.652 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -990.755243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.755243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.885295 (E_RNA) where: Base-Base interactions energy: -685.761 where: short stacking energy: -306.768 Base-Backbone interact. energy: -0.114 local terms energy: -306.010386 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -98.965 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -896.041925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.041925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.727712 (E_RNA) where: Base-Base interactions energy: -621.600 where: short stacking energy: -260.851 Base-Backbone interact. energy: 0.214 local terms energy: -275.341778 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -866.048907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.048907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.694075 (E_RNA) where: Base-Base interactions energy: -597.237 where: short stacking energy: -258.865 Base-Backbone interact. energy: -2.032 local terms energy: -268.425070 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -840.333853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.333853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.688625 (E_RNA) where: Base-Base interactions energy: -585.588 where: short stacking energy: -258.073 Base-Backbone interact. energy: -1.665 local terms energy: -254.435268 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -80.256 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -808.933482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.933482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.853966 (E_RNA) where: Base-Base interactions energy: -552.485 where: short stacking energy: -223.877 Base-Backbone interact. energy: -0.723 local terms energy: -262.645276 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: 6.920 (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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -819.533109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.533109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.316632 (E_RNA) where: Base-Base interactions energy: -563.724 where: short stacking energy: -235.504 Base-Backbone interact. energy: 0.439 local terms energy: -257.031650 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -74.585 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1106.969867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.969867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.390314 (E_RNA) where: Base-Base interactions energy: -771.725 where: short stacking energy: -316.140 Base-Backbone interact. energy: 2.309 local terms energy: -337.975019 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1047.540646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.540646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.097451 (E_RNA) where: Base-Base interactions energy: -722.380 where: short stacking energy: -319.610 Base-Backbone interact. energy: -1.279 local terms energy: -324.438573 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -92.712 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1056.524942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.524942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.304428 (E_RNA) where: Base-Base interactions energy: -716.667 where: short stacking energy: -329.806 Base-Backbone interact. energy: 0.364 local terms energy: -341.001473 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -102.129 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -992.057257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.057257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.171202 (E_RNA) where: Base-Base interactions energy: -691.873 where: short stacking energy: -305.618 Base-Backbone interact. energy: -1.029 local terms energy: -300.268464 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -94.453 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -927.886666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.886666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.586804 (E_RNA) where: Base-Base interactions energy: -620.101 where: short stacking energy: -278.651 Base-Backbone interact. energy: -1.181 local terms energy: -307.305427 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -965.395336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.395336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.823487 (E_RNA) where: Base-Base interactions energy: -675.848 where: short stacking energy: -291.863 Base-Backbone interact. energy: -1.029 local terms energy: -288.946040 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -65.829 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -84.345 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -846.266430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.266430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.926599 (E_RNA) where: Base-Base interactions energy: -578.155 where: short stacking energy: -250.972 Base-Backbone interact. energy: -0.594 local terms energy: -268.177760 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -70.086 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -850.405929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.405929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.966804 (E_RNA) where: Base-Base interactions energy: -572.308 where: short stacking energy: -246.144 Base-Backbone interact. energy: -0.743 local terms energy: -278.915882 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -76.120 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -843.422575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.422575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.430597 (E_RNA) where: Base-Base interactions energy: -583.159 where: short stacking energy: -254.853 Base-Backbone interact. energy: 0.083 local terms energy: -261.354364 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -778.824550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.824550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.152261 (E_RNA) where: Base-Base interactions energy: -527.222 where: short stacking energy: -239.434 Base-Backbone interact. energy: 0.356 local terms energy: -253.286615 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -64.573 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1101.693721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.693721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.172938 (E_RNA) where: Base-Base interactions energy: -774.629 where: short stacking energy: -311.981 Base-Backbone interact. energy: 0.327 local terms energy: -327.870996 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -92.127 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1048.511326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.511326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.869833 (E_RNA) where: Base-Base interactions energy: -707.398 where: short stacking energy: -296.430 Base-Backbone interact. energy: -0.143 local terms energy: -341.328798 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -97.379 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1021.351222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.351222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.241785 (E_RNA) where: Base-Base interactions energy: -714.572 where: short stacking energy: -301.344 Base-Backbone interact. energy: -0.858 local terms energy: -306.812254 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -93.954 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -940.133639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.133639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.709609 (E_RNA) where: Base-Base interactions energy: -648.011 where: short stacking energy: -293.072 Base-Backbone interact. energy: -0.957 local terms energy: -291.741583 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -962.356977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.356977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.278008 (E_RNA) where: Base-Base interactions energy: -681.662 where: short stacking energy: -285.325 Base-Backbone interact. energy: -0.629 local terms energy: -281.986731 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -93.532 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -921.015813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.015813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.442753 (E_RNA) where: Base-Base interactions energy: -611.602 where: short stacking energy: -268.329 Base-Backbone interact. energy: -0.055 local terms energy: -309.786484 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -62.561 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -75.330 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -870.004737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.004737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.735293 (E_RNA) where: Base-Base interactions energy: -613.515 where: short stacking energy: -264.331 Base-Backbone interact. energy: -1.207 local terms energy: -256.013312 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -80.750 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -834.353803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.353803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.281446 (E_RNA) where: Base-Base interactions energy: -582.692 where: short stacking energy: -249.632 Base-Backbone interact. energy: -1.915 local terms energy: -251.674524 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -74.659 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -803.347008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.347008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.035491 (E_RNA) where: Base-Base interactions energy: -545.698 where: short stacking energy: -235.095 Base-Backbone interact. energy: 0.130 local terms energy: -259.467957 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -73.819 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -815.276592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.276592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.925077 (E_RNA) where: Base-Base interactions energy: -565.088 where: short stacking energy: -238.538 Base-Backbone interact. energy: -0.292 local terms energy: -251.545659 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -71.972 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1099.250936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.250936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.067347 (E_RNA) where: Base-Base interactions energy: -769.111 where: short stacking energy: -316.462 Base-Backbone interact. energy: -0.541 local terms energy: -330.416243 where: bonds (distance) C4'-P energy: -63.582 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -98.333 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1046.009066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.009066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.814605 (E_RNA) where: Base-Base interactions energy: -721.297 where: short stacking energy: -309.013 Base-Backbone interact. energy: -1.396 local terms energy: -324.121021 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -70.691 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -90.134 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1023.442853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.442853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.080597 (E_RNA) where: Base-Base interactions energy: -699.230 where: short stacking energy: -308.742 Base-Backbone interact. energy: -0.260 local terms energy: -324.590074 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -90.488 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -959.886047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.886047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.613713 (E_RNA) where: Base-Base interactions energy: -639.353 where: short stacking energy: -268.496 Base-Backbone interact. energy: -0.280 local terms energy: -320.981591 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -942.643870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.643870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.836658 (E_RNA) where: Base-Base interactions energy: -650.082 where: short stacking energy: -281.186 Base-Backbone interact. energy: -1.252 local terms energy: -292.502740 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -83.597 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -920.497197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.497197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.366480 (E_RNA) where: Base-Base interactions energy: -625.966 where: short stacking energy: -271.138 Base-Backbone interact. energy: -1.172 local terms energy: -294.228122 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -889.374140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.374140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.436279 (E_RNA) where: Base-Base interactions energy: -622.922 where: short stacking energy: -255.288 Base-Backbone interact. energy: -0.908 local terms energy: -266.606297 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -841.066328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.066328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.145145 (E_RNA) where: Base-Base interactions energy: -588.264 where: short stacking energy: -255.681 Base-Backbone interact. energy: -1.493 local terms energy: -254.388230 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -802.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.526347 (E_RNA) where: Base-Base interactions energy: -546.065 where: short stacking energy: -244.371 Base-Backbone interact. energy: -0.371 local terms energy: -259.090484 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -768.133528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.133528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.984694 (E_RNA) where: Base-Base interactions energy: -538.567 where: short stacking energy: -228.360 Base-Backbone interact. energy: 1.613 local terms energy: -236.030392 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1091.075270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.075270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.679869 (E_RNA) where: Base-Base interactions energy: -754.014 where: short stacking energy: -313.464 Base-Backbone interact. energy: -1.131 local terms energy: -336.535627 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -98.396 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1054.630881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.630881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.040282 (E_RNA) where: Base-Base interactions energy: -713.063 where: short stacking energy: -302.471 Base-Backbone interact. energy: -0.271 local terms energy: -341.705630 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -97.438 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1031.626501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.626501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.340482 (E_RNA) where: Base-Base interactions energy: -727.635 where: short stacking energy: -311.750 Base-Backbone interact. energy: -0.583 local terms energy: -304.122540 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -94.980 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: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -939.099977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.099977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.553518 (E_RNA) where: Base-Base interactions energy: -651.900 where: short stacking energy: -276.437 Base-Backbone interact. energy: -0.052 local terms energy: -287.601790 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -929.351156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.351156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.837852 (E_RNA) where: Base-Base interactions energy: -635.326 where: short stacking energy: -267.808 Base-Backbone interact. energy: 0.487 local terms energy: -295.998001 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -86.111 Dist. restrs. and SS energy: 1.487 (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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -912.053038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.053038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.136333 (E_RNA) where: Base-Base interactions energy: -614.482 where: short stacking energy: -278.737 Base-Backbone interact. energy: -0.686 local terms energy: -299.968334 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -87.500 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -888.175718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.175718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.450147 (E_RNA) where: Base-Base interactions energy: -606.347 where: short stacking energy: -263.129 Base-Backbone interact. energy: -1.733 local terms energy: -281.369894 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -74.842 Dist. restrs. and SS energy: 1.274 (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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -806.091180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.091180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.682197 (E_RNA) where: Base-Base interactions energy: -550.221 where: short stacking energy: -247.185 Base-Backbone interact. energy: 0.545 local terms energy: -261.005995 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -809.573419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.573419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.476583 (E_RNA) where: Base-Base interactions energy: -570.780 where: short stacking energy: -232.113 Base-Backbone interact. energy: 0.059 local terms energy: -239.756206 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -769.547335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.547335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.253785 (E_RNA) where: Base-Base interactions energy: -549.150 where: short stacking energy: -221.208 Base-Backbone interact. energy: -1.031 local terms energy: -221.072831 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -61.311 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1097.908238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.908238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.483246 (E_RNA) where: Base-Base interactions energy: -770.516 where: short stacking energy: -322.735 Base-Backbone interact. energy: -2.022 local terms energy: -325.945279 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -94.119 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1052.922050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.922050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.995396 (E_RNA) where: Base-Base interactions energy: -725.221 where: short stacking energy: -308.194 Base-Backbone interact. energy: -1.771 local terms energy: -327.003163 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -88.833 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1017.419879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.419879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.952937 (E_RNA) where: Base-Base interactions energy: -707.961 where: short stacking energy: -302.910 Base-Backbone interact. energy: -1.207 local terms energy: -308.785589 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -67.472 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -92.200 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -947.594511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.594511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.034832 (E_RNA) where: Base-Base interactions energy: -652.045 where: short stacking energy: -271.613 Base-Backbone interact. energy: -1.139 local terms energy: -295.850903 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -81.384 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -930.086245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.086245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.105570 (E_RNA) where: Base-Base interactions energy: -638.417 where: short stacking energy: -259.192 Base-Backbone interact. energy: -2.653 local terms energy: -290.035631 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -73.207 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -916.490111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.490111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.423905 (E_RNA) where: Base-Base interactions energy: -642.471 where: short stacking energy: -275.885 Base-Backbone interact. energy: -1.398 local terms energy: -273.554603 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -83.208 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -893.384472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.384472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.751595 (E_RNA) where: Base-Base interactions energy: -625.835 where: short stacking energy: -273.969 Base-Backbone interact. energy: -0.422 local terms energy: -268.494471 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -820.218352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.218352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.203516 (E_RNA) where: Base-Base interactions energy: -566.781 where: short stacking energy: -245.613 Base-Backbone interact. energy: -1.636 local terms energy: -254.786509 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -799.299906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.299906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.935087 (E_RNA) where: Base-Base interactions energy: -559.246 where: short stacking energy: -244.142 Base-Backbone interact. energy: -0.078 local terms energy: -241.611790 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -783.151960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.151960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.871922 (E_RNA) where: Base-Base interactions energy: -540.866 where: short stacking energy: -222.778 Base-Backbone interact. energy: 1.880 local terms energy: -246.886115 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1100.423622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.423622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.414079 (E_RNA) where: Base-Base interactions energy: -771.927 where: short stacking energy: -322.606 Base-Backbone interact. energy: -1.051 local terms energy: -328.435904 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -99.555 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1066.329124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.329124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.018399 (E_RNA) where: Base-Base interactions energy: -732.122 where: short stacking energy: -315.593 Base-Backbone interact. energy: -3.455 local terms energy: -331.441782 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -97.825 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1016.665743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.665743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.025769 (E_RNA) where: Base-Base interactions energy: -693.886 where: short stacking energy: -298.290 Base-Backbone interact. energy: -0.577 local terms energy: -322.562753 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -72.534 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -93.282 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -963.130607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.130607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.453664 (E_RNA) where: Base-Base interactions energy: -650.993 where: short stacking energy: -305.417 Base-Backbone interact. energy: -0.983 local terms energy: -311.478007 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -93.277 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -957.193229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.193229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.227922 (E_RNA) where: Base-Base interactions energy: -642.300 where: short stacking energy: -282.064 Base-Backbone interact. energy: -1.090 local terms energy: -314.837265 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -91.386 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -903.998221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.998221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.060576 (E_RNA) where: Base-Base interactions energy: -613.977 where: short stacking energy: -262.209 Base-Backbone interact. energy: 0.232 local terms energy: -292.315064 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -89.299 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -912.803970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.803970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.350879 (E_RNA) where: Base-Base interactions energy: -636.972 where: short stacking energy: -272.226 Base-Backbone interact. energy: -0.884 local terms energy: -275.494947 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -88.316 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -854.751206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.751206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.313015 (E_RNA) where: Base-Base interactions energy: -590.777 where: short stacking energy: -249.243 Base-Backbone interact. energy: -2.685 local terms energy: -261.851985 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -829.928492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.928492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.557279 (E_RNA) where: Base-Base interactions energy: -568.851 where: short stacking energy: -251.191 Base-Backbone interact. energy: -0.244 local terms energy: -261.461382 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -807.109661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.109661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.441353 (E_RNA) where: Base-Base interactions energy: -555.684 where: short stacking energy: -233.434 Base-Backbone interact. energy: -0.030 local terms energy: -252.727143 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1098.900699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.900699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.999718 (E_RNA) where: Base-Base interactions energy: -764.332 where: short stacking energy: -301.705 Base-Backbone interact. energy: -0.670 local terms energy: -334.997496 where: bonds (distance) C4'-P energy: -64.208 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -72.934 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -96.797 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1064.817273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.817273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.360727 (E_RNA) where: Base-Base interactions energy: -733.103 where: short stacking energy: -314.288 Base-Backbone interact. energy: -1.779 local terms energy: -330.479008 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -96.781 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1008.001059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.001059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.348182 (E_RNA) where: Base-Base interactions energy: -696.356 where: short stacking energy: -281.170 Base-Backbone interact. energy: -0.693 local terms energy: -311.299226 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -84.812 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -955.902027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.902027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.671118 (E_RNA) where: Base-Base interactions energy: -658.691 where: short stacking energy: -293.033 Base-Backbone interact. energy: -0.281 local terms energy: -297.699416 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -928.359560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.359560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.096854 (E_RNA) where: Base-Base interactions energy: -633.426 where: short stacking energy: -276.078 Base-Backbone interact. energy: 0.069 local terms energy: -295.740264 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -64.539 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -882.085956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.085956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.271244 (E_RNA) where: Base-Base interactions energy: -594.791 where: short stacking energy: -257.841 Base-Backbone interact. energy: -1.013 local terms energy: -290.468123 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -879.908239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.480573 (E_RNA) where: Base-Base interactions energy: -602.088 where: short stacking energy: -258.404 Base-Backbone interact. energy: -2.117 local terms energy: -277.275660 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -845.051221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.051221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.148370 (E_RNA) where: Base-Base interactions energy: -576.993 where: short stacking energy: -249.093 Base-Backbone interact. energy: -0.945 local terms energy: -268.209973 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -850.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.651650 (E_RNA) where: Base-Base interactions energy: -564.333 where: short stacking energy: -242.704 Base-Backbone interact. energy: -1.408 local terms energy: -285.910818 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -66.763 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -810.125912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.125912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.486275 (E_RNA) where: Base-Base interactions energy: -573.913 where: short stacking energy: -237.850 Base-Backbone interact. energy: -1.973 local terms energy: -235.600780 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -77.788 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1103.053196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.053196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.432682 (E_RNA) where: Base-Base interactions energy: -756.449 where: short stacking energy: -328.358 Base-Backbone interact. energy: -1.339 local terms energy: -346.644633 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -75.605 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -101.090 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1094.215161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.215161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.633885 (E_RNA) where: Base-Base interactions energy: -752.506 where: short stacking energy: -321.605 Base-Backbone interact. energy: -0.533 local terms energy: -341.595461 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -100.047 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1014.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.925769 (E_RNA) where: Base-Base interactions energy: -700.713 where: short stacking energy: -303.345 Base-Backbone interact. energy: -1.050 local terms energy: -313.162687 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -90.511 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -945.456085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.456085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.354047 (E_RNA) where: Base-Base interactions energy: -644.106 where: short stacking energy: -281.959 Base-Backbone interact. energy: -0.830 local terms energy: -301.418287 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -75.078 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -944.013883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.013883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.703986 (E_RNA) where: Base-Base interactions energy: -640.508 where: short stacking energy: -281.983 Base-Backbone interact. energy: -1.143 local terms energy: -303.052570 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -894.342972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.048536 (E_RNA) where: Base-Base interactions energy: -607.241 where: short stacking energy: -244.908 Base-Backbone interact. energy: -1.300 local terms energy: -286.507157 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -879.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.537546 (E_RNA) where: Base-Base interactions energy: -597.846 where: short stacking energy: -254.996 Base-Backbone interact. energy: -0.515 local terms energy: -283.176236 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -867.709990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.709990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.989626 (E_RNA) where: Base-Base interactions energy: -597.176 where: short stacking energy: -253.892 Base-Backbone interact. energy: -0.441 local terms energy: -271.372110 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -833.233933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.233933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.316117 (E_RNA) where: Base-Base interactions energy: -582.988 where: short stacking energy: -261.545 Base-Backbone interact. energy: 1.570 local terms energy: -253.898555 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -797.692708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.692708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.891899 (E_RNA) where: Base-Base interactions energy: -548.014 where: short stacking energy: -230.130 Base-Backbone interact. energy: 0.491 local terms energy: -251.369661 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -66.120 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1100.751891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.751891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.657809 (E_RNA) where: Base-Base interactions energy: -759.224 where: short stacking energy: -331.522 Base-Backbone interact. energy: -0.994 local terms energy: -341.440560 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -101.986 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1068.649184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.649184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.297516 (E_RNA) where: Base-Base interactions energy: -747.500 where: short stacking energy: -324.874 Base-Backbone interact. energy: -1.981 local terms energy: -319.816421 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -97.191 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1023.302661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.302661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.115426 (E_RNA) where: Base-Base interactions energy: -709.310 where: short stacking energy: -317.780 Base-Backbone interact. energy: -1.182 local terms energy: -313.622755 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -95.652 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -932.162849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.162849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.538198 (E_RNA) where: Base-Base interactions energy: -642.519 where: short stacking energy: -266.682 Base-Backbone interact. energy: 0.045 local terms energy: -290.063952 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -65.403 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -75.982 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -968.671124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.671124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.951301 (E_RNA) where: Base-Base interactions energy: -669.824 where: short stacking energy: -289.289 Base-Backbone interact. energy: -1.273 local terms energy: -298.854953 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -67.836 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -89.923 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -923.179935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.179935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.103086 (E_RNA) where: Base-Base interactions energy: -626.234 where: short stacking energy: -278.542 Base-Backbone interact. energy: -0.713 local terms energy: -297.155942 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -81.621 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -921.565357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.565357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.678113 (E_RNA) where: Base-Base interactions energy: -629.079 where: short stacking energy: -278.456 Base-Backbone interact. energy: 2.875 local terms energy: -296.473733 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -857.447345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.447345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.353324 (E_RNA) where: Base-Base interactions energy: -595.877 where: short stacking energy: -242.022 Base-Backbone interact. energy: -1.564 local terms energy: -261.913193 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -817.819231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.819231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.188861 (E_RNA) where: Base-Base interactions energy: -560.372 where: short stacking energy: -227.542 Base-Backbone interact. energy: -1.988 local terms energy: -256.828821 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -785.194167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.194167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.656418 (E_RNA) where: Base-Base interactions energy: -530.184 where: short stacking energy: -204.804 Base-Backbone interact. energy: 0.844 local terms energy: -258.317150 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -62.357 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1089.019917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.019917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.011684 (E_RNA) where: Base-Base interactions energy: -755.821 where: short stacking energy: -334.354 Base-Backbone interact. energy: 0.459 local terms energy: -334.649012 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -100.338 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: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1075.745138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.745138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.511205 (E_RNA) where: Base-Base interactions energy: -753.426 where: short stacking energy: -310.076 Base-Backbone interact. energy: -0.613 local terms energy: -322.471858 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -67.472 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -96.404 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1021.694914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.694914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.662635 (E_RNA) where: Base-Base interactions energy: -714.733 where: short stacking energy: -316.494 Base-Backbone interact. energy: 0.128 local terms energy: -308.057617 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -71.639 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -93.771 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -984.500901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.500901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.607008 (E_RNA) where: Base-Base interactions energy: -684.602 where: short stacking energy: -285.136 Base-Backbone interact. energy: 0.365 local terms energy: -301.370547 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -89.727 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -920.274271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.274271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.336011 (E_RNA) where: Base-Base interactions energy: -625.850 where: short stacking energy: -277.780 Base-Backbone interact. energy: 0.443 local terms energy: -295.929178 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -82.121 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -900.080691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.080691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.131867 (E_RNA) where: Base-Base interactions energy: -613.255 where: short stacking energy: -254.256 Base-Backbone interact. energy: -1.114 local terms energy: -286.763410 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -889.322160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.322160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.391970 (E_RNA) where: Base-Base interactions energy: -623.769 where: short stacking energy: -257.053 Base-Backbone interact. energy: -0.680 local terms energy: -265.943518 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -852.764716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.764716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.623584 (E_RNA) where: Base-Base interactions energy: -585.252 where: short stacking energy: -252.814 Base-Backbone interact. energy: -0.312 local terms energy: -268.059684 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -73.761 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -790.099351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.099351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.727936 (E_RNA) where: Base-Base interactions energy: -559.325 where: short stacking energy: -236.662 Base-Backbone interact. energy: 3.478 local terms energy: -236.880783 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -786.119101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.119101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.759704 (E_RNA) where: Base-Base interactions energy: -555.611 where: short stacking energy: -238.838 Base-Backbone interact. energy: -1.927 local terms energy: -230.221266 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1090.272044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.272044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.791692 (E_RNA) where: Base-Base interactions energy: -768.423 where: short stacking energy: -329.348 Base-Backbone interact. energy: -1.379 local terms energy: -320.989198 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -102.091 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1061.463855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.463855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.063654 (E_RNA) where: Base-Base interactions energy: -725.871 where: short stacking energy: -307.635 Base-Backbone interact. energy: -0.083 local terms energy: -336.109644 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -93.205 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1028.288362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.288362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.778234 (E_RNA) where: Base-Base interactions energy: -702.278 where: short stacking energy: -312.673 Base-Backbone interact. energy: -0.030 local terms energy: -326.470200 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -98.565 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1012.403843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.403843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.902649 (E_RNA) where: Base-Base interactions energy: -711.519 where: short stacking energy: -315.175 Base-Backbone interact. energy: -0.876 local terms energy: -300.508275 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -92.663 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -925.634576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.634576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.438253 (E_RNA) where: Base-Base interactions energy: -641.104 where: short stacking energy: -264.059 Base-Backbone interact. energy: -0.621 local terms energy: -284.712399 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -86.103 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -905.738664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.738664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.380366 (E_RNA) where: Base-Base interactions energy: -622.477 where: short stacking energy: -275.018 Base-Backbone interact. energy: -0.146 local terms energy: -283.757330 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -85.383 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -907.234459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.234459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.936415 (E_RNA) where: Base-Base interactions energy: -617.767 where: short stacking energy: -282.560 Base-Backbone interact. energy: -0.175 local terms energy: -289.993848 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -47.905 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -855.210671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.210671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.480100 (E_RNA) where: Base-Base interactions energy: -586.032 where: short stacking energy: -261.615 Base-Backbone interact. energy: -1.419 local terms energy: -269.028635 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -848.503353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.503353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.898558 (E_RNA) where: Base-Base interactions energy: -595.055 where: short stacking energy: -246.207 Base-Backbone interact. energy: -1.046 local terms energy: -253.797634 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -64.264 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -808.467667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.467667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.521298 (E_RNA) where: Base-Base interactions energy: -547.506 where: short stacking energy: -225.135 Base-Backbone interact. energy: -0.434 local terms energy: -261.581420 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -62.386 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1097.934628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.934628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.135820 (E_RNA) where: Base-Base interactions energy: -766.198 where: short stacking energy: -317.131 Base-Backbone interact. energy: -0.810 local terms energy: -331.127060 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -68.592 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -102.720 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1042.795878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.795878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.049655 (E_RNA) where: Base-Base interactions energy: -721.009 where: short stacking energy: -306.893 Base-Backbone interact. energy: -0.188 local terms energy: -322.852845 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -56.540 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1051.873071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.873071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.890684 (E_RNA) where: Base-Base interactions energy: -724.162 where: short stacking energy: -295.019 Base-Backbone interact. energy: 0.291 local terms energy: -329.019503 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -94.770 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -977.589870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.020610 (E_RNA) where: Base-Base interactions energy: -661.414 where: short stacking energy: -277.823 Base-Backbone interact. energy: -0.251 local terms energy: -316.355372 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -89.857 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -971.009055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.009055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.966017 (E_RNA) where: Base-Base interactions energy: -672.351 where: short stacking energy: -281.074 Base-Backbone interact. energy: -2.125 local terms energy: -297.489444 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -87.851 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -954.319853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.319853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.775524 (E_RNA) where: Base-Base interactions energy: -664.830 where: short stacking energy: -284.515 Base-Backbone interact. energy: -0.753 local terms energy: -290.192215 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -50.473 tors. eta vs tors. theta energy: -85.772 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -929.590122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.590122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.791364 (E_RNA) where: Base-Base interactions energy: -646.817 where: short stacking energy: -282.209 Base-Backbone interact. energy: 0.114 local terms energy: -284.088071 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -81.757 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -836.924173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.924173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.452275 (E_RNA) where: Base-Base interactions energy: -575.004 where: short stacking energy: -247.751 Base-Backbone interact. energy: -1.378 local terms energy: -261.071056 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -836.654363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.654363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.475661 (E_RNA) where: Base-Base interactions energy: -584.848 where: short stacking energy: -257.382 Base-Backbone interact. energy: 0.065 local terms energy: -252.693495 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -65.998 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -793.109123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.109123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.949737 (E_RNA) where: Base-Base interactions energy: -551.640 where: short stacking energy: -238.993 Base-Backbone interact. energy: -1.273 local terms energy: -242.036239 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1099.241334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.241334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.640667 (E_RNA) where: Base-Base interactions energy: -749.211 where: short stacking energy: -312.222 Base-Backbone interact. energy: -1.176 local terms energy: -349.253372 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -75.987 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -98.580 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1040.459019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.459019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.843831 (E_RNA) where: Base-Base interactions energy: -729.851 where: short stacking energy: -311.800 Base-Backbone interact. energy: -0.669 local terms energy: -310.323728 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1042.587938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.587938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.113050 (E_RNA) where: Base-Base interactions energy: -718.042 where: short stacking energy: -298.299 Base-Backbone interact. energy: -0.923 local terms energy: -324.148275 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -92.272 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -959.890888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.797746 (E_RNA) where: Base-Base interactions energy: -653.544 where: short stacking energy: -264.167 Base-Backbone interact. energy: -0.312 local terms energy: -306.941649 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -82.294 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -984.468043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.468043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.808239 (E_RNA) where: Base-Base interactions energy: -682.111 where: short stacking energy: -276.802 Base-Backbone interact. energy: -0.320 local terms energy: -302.377522 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -83.117 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -966.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.004993 (E_RNA) where: Base-Base interactions energy: -665.331 where: short stacking energy: -290.491 Base-Backbone interact. energy: -0.790 local terms energy: -300.884551 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -88.209 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -897.470127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.470127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.153357 (E_RNA) where: Base-Base interactions energy: -611.679 where: short stacking energy: -253.479 Base-Backbone interact. energy: -1.423 local terms energy: -285.051685 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -77.464 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -840.383645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.383645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.499438 (E_RNA) where: Base-Base interactions energy: -579.699 where: short stacking energy: -240.509 Base-Backbone interact. energy: -0.611 local terms energy: -261.189321 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -820.846620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.846620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.833017 (E_RNA) where: Base-Base interactions energy: -576.901 where: short stacking energy: -251.555 Base-Backbone interact. energy: 3.810 local terms energy: -251.741621 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -811.691617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.691617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.339973 (E_RNA) where: Base-Base interactions energy: -553.755 where: short stacking energy: -245.379 Base-Backbone interact. energy: -1.199 local terms energy: -257.385686 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -78.153 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1094.318830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.318830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.730331 (E_RNA) where: Base-Base interactions energy: -766.671 where: short stacking energy: -318.940 Base-Backbone interact. energy: -2.103 local terms energy: -325.956252 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -98.188 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1053.672631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.672631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.121183 (E_RNA) where: Base-Base interactions energy: -741.419 where: short stacking energy: -315.627 Base-Backbone interact. energy: -0.130 local terms energy: -312.572491 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -97.498 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1035.087316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.087316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.308530 (E_RNA) where: Base-Base interactions energy: -727.590 where: short stacking energy: -323.436 Base-Backbone interact. energy: -0.173 local terms energy: -308.545007 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -95.568 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1003.454489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.454489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.493174 (E_RNA) where: Base-Base interactions energy: -693.995 where: short stacking energy: -300.391 Base-Backbone interact. energy: -1.381 local terms energy: -309.117553 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -92.824 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -948.147564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.147564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.027116 (E_RNA) where: Base-Base interactions energy: -651.965 where: short stacking energy: -289.096 Base-Backbone interact. energy: -1.720 local terms energy: -295.342623 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -82.067 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -931.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.023823 (E_RNA) where: Base-Base interactions energy: -637.407 where: short stacking energy: -272.411 Base-Backbone interact. energy: -0.310 local terms energy: -294.306530 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -82.992 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -900.942146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.942146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.695763 (E_RNA) where: Base-Base interactions energy: -625.924 where: short stacking energy: -272.909 Base-Backbone interact. energy: -0.505 local terms energy: -275.266240 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -853.106731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.106731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.535334 (E_RNA) where: Base-Base interactions energy: -586.709 where: short stacking energy: -252.223 Base-Backbone interact. energy: -1.039 local terms energy: -266.786853 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -76.133 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -819.360767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.936999 (E_RNA) where: Base-Base interactions energy: -564.969 where: short stacking energy: -245.791 Base-Backbone interact. energy: -0.076 local terms energy: -255.892378 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -781.144386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.144386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.958696 (E_RNA) where: Base-Base interactions energy: -552.869 where: short stacking energy: -235.729 Base-Backbone interact. energy: -0.708 local terms energy: -229.382446 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -67.798 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1106.342931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.104422 (E_RNA) where: Base-Base interactions energy: -783.437 where: short stacking energy: -333.561 Base-Backbone interact. energy: -0.236 local terms energy: -323.431114 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -103.397 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1043.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.502325 (E_RNA) where: Base-Base interactions energy: -726.809 where: short stacking energy: -308.698 Base-Backbone interact. energy: -2.750 local terms energy: -314.943475 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -95.491 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1053.112158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.112158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.712686 (E_RNA) where: Base-Base interactions energy: -744.733 where: short stacking energy: -317.909 Base-Backbone interact. energy: -0.752 local terms energy: -308.227817 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -90.868 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -992.085405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.085405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.347063 (E_RNA) where: Base-Base interactions energy: -691.801 where: short stacking energy: -301.044 Base-Backbone interact. energy: -1.384 local terms energy: -300.162202 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -88.522 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -969.535756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.535756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.546272 (E_RNA) where: Base-Base interactions energy: -655.922 where: short stacking energy: -275.788 Base-Backbone interact. energy: -1.138 local terms energy: -313.486217 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -85.128 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: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -931.229093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.229093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.180507 (E_RNA) where: Base-Base interactions energy: -648.129 where: short stacking energy: -274.796 Base-Backbone interact. energy: -2.011 local terms energy: -282.039965 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -86.856 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -907.133665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.133665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.878914 (E_RNA) where: Base-Base interactions energy: -609.420 where: short stacking energy: -274.100 Base-Backbone interact. energy: -2.078 local terms energy: -296.381540 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -87.694 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -879.295370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.295370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.450850 (E_RNA) where: Base-Base interactions energy: -625.019 where: short stacking energy: -258.687 Base-Backbone interact. energy: -1.098 local terms energy: -254.334644 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -73.258 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -838.692206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.692206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.306552 (E_RNA) where: Base-Base interactions energy: -589.395 where: short stacking energy: -245.311 Base-Backbone interact. energy: -0.256 local terms energy: -249.655308 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -777.769048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.769048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.546401 (E_RNA) where: Base-Base interactions energy: -544.775 where: short stacking energy: -239.843 Base-Backbone interact. energy: -1.107 local terms energy: -233.664528 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 1.777 (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: 315 Temperature: 0.900000 Total energy: -1081.020978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.020978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.500976 (E_RNA) where: Base-Base interactions energy: -750.624 where: short stacking energy: -329.775 Base-Backbone interact. energy: 0.210 local terms energy: -331.086762 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -99.222 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1052.238631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.238631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.534637 (E_RNA) where: Base-Base interactions energy: -725.597 where: short stacking energy: -305.507 Base-Backbone interact. energy: -1.638 local terms energy: -325.300246 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -69.266 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -91.539 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1033.359295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.359295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.570492 (E_RNA) where: Base-Base interactions energy: -709.960 where: short stacking energy: -307.719 Base-Backbone interact. energy: -1.089 local terms energy: -323.522008 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -68.645 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -985.457143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.457143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.163784 (E_RNA) where: Base-Base interactions energy: -671.241 where: short stacking energy: -278.329 Base-Backbone interact. energy: -0.585 local terms energy: -314.337047 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -85.398 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -945.215281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.215281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.633893 (E_RNA) where: Base-Base interactions energy: -645.534 where: short stacking energy: -277.744 Base-Backbone interact. energy: -0.860 local terms energy: -299.239809 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -87.434 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -928.705851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.705851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.441810 (E_RNA) where: Base-Base interactions energy: -641.138 where: short stacking energy: -297.060 Base-Backbone interact. energy: 4.342 local terms energy: -292.645871 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -928.238267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.238267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.198663 (E_RNA) where: Base-Base interactions energy: -633.821 where: short stacking energy: -259.923 Base-Backbone interact. energy: -0.723 local terms energy: -294.654829 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -88.351 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -857.962363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.962363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.112621 (E_RNA) where: Base-Base interactions energy: -592.839 where: short stacking energy: -249.783 Base-Backbone interact. energy: -2.586 local terms energy: -263.686999 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -75.251 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -815.047945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.047945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.674619 (E_RNA) where: Base-Base interactions energy: -557.273 where: short stacking energy: -210.628 Base-Backbone interact. energy: -2.007 local terms energy: -257.394826 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -803.326179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.326179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.331037 (E_RNA) where: Base-Base interactions energy: -571.902 where: short stacking energy: -248.908 Base-Backbone interact. energy: -1.367 local terms energy: -231.062077 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -71.714 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1077.922737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.922737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.689655 (E_RNA) where: Base-Base interactions energy: -745.782 where: short stacking energy: -326.450 Base-Backbone interact. energy: -1.030 local terms energy: -331.877570 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -102.464 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1076.469759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.469759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.929201 (E_RNA) where: Base-Base interactions energy: -745.978 where: short stacking energy: -318.685 Base-Backbone interact. energy: -1.233 local terms energy: -329.719065 where: bonds (distance) C4'-P energy: -62.344 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -66.024 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -99.340 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1042.811370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.811370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.686498 (E_RNA) where: Base-Base interactions energy: -722.447 where: short stacking energy: -300.460 Base-Backbone interact. energy: -1.342 local terms energy: -319.897754 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -89.055 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -994.145110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.145110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.072029 (E_RNA) where: Base-Base interactions energy: -684.274 where: short stacking energy: -297.983 Base-Backbone interact. energy: 0.222 local terms energy: -312.019721 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -87.658 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -974.339021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.339021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.907205 (E_RNA) where: Base-Base interactions energy: -672.256 where: short stacking energy: -289.698 Base-Backbone interact. energy: -1.091 local terms energy: -301.559705 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -94.840 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -918.238566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.238566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.201069 (E_RNA) where: Base-Base interactions energy: -632.048 where: short stacking energy: -276.356 Base-Backbone interact. energy: -0.511 local terms energy: -286.642417 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -85.051 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -870.334070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.334070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.925424 (E_RNA) where: Base-Base interactions energy: -605.484 where: short stacking energy: -271.592 Base-Backbone interact. energy: -1.067 local terms energy: -265.374661 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -73.349 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -877.673973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.492043 (E_RNA) where: Base-Base interactions energy: -603.537 where: short stacking energy: -274.960 Base-Backbone interact. energy: -1.933 local terms energy: -274.022408 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -839.429952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.429952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.685575 (E_RNA) where: Base-Base interactions energy: -582.548 where: short stacking energy: -253.000 Base-Backbone interact. energy: -1.647 local terms energy: -257.490538 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -812.214386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.214386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.601092 (E_RNA) where: Base-Base interactions energy: -558.662 where: short stacking energy: -234.027 Base-Backbone interact. energy: -2.437 local terms energy: -252.502079 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -67.918 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1085.939796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.939796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.541318 (E_RNA) where: Base-Base interactions energy: -753.854 where: short stacking energy: -336.137 Base-Backbone interact. energy: -1.505 local terms energy: -331.182550 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -99.809 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1060.599062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.599062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.757485 (E_RNA) where: Base-Base interactions energy: -744.653 where: short stacking energy: -313.282 Base-Backbone interact. energy: 0.118 local terms energy: -316.222724 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -95.135 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1044.220235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.220235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.266602 (E_RNA) where: Base-Base interactions energy: -733.025 where: short stacking energy: -313.972 Base-Backbone interact. energy: -0.630 local terms energy: -311.611189 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -89.693 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -995.470943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.470943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.270708 (E_RNA) where: Base-Base interactions energy: -666.075 where: short stacking energy: -295.304 Base-Backbone interact. energy: -3.019 local terms energy: -327.176832 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -91.476 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -980.079510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.079510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.555885 (E_RNA) where: Base-Base interactions energy: -694.970 where: short stacking energy: -310.644 Base-Backbone interact. energy: -1.906 local terms energy: -283.680092 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -85.754 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -920.082220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.082220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.431984 (E_RNA) where: Base-Base interactions energy: -640.731 where: short stacking energy: -264.788 Base-Backbone interact. energy: 0.806 local terms energy: -281.506975 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -860.323784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.323784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.212838 (E_RNA) where: Base-Base interactions energy: -592.159 where: short stacking energy: -251.437 Base-Backbone interact. energy: -0.370 local terms energy: -268.684535 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -71.404 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -69.164 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -897.622060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.622060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.564333 (E_RNA) where: Base-Base interactions energy: -617.883 where: short stacking energy: -262.014 Base-Backbone interact. energy: -0.645 local terms energy: -281.036802 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -64.949 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -807.669213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.669213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.420290 (E_RNA) where: Base-Base interactions energy: -558.874 where: short stacking energy: -239.240 Base-Backbone interact. energy: -0.288 local terms energy: -250.258364 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -64.135 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -817.696673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.696673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.999864 (E_RNA) where: Base-Base interactions energy: -552.172 where: short stacking energy: -229.273 Base-Backbone interact. energy: -0.197 local terms energy: -265.630609 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1085.239748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.239748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.020639 (E_RNA) where: Base-Base interactions energy: -757.654 where: short stacking energy: -305.269 Base-Backbone interact. energy: -1.084 local terms energy: -327.282515 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -91.328 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1064.573897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.573897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.967038 (E_RNA) where: Base-Base interactions energy: -739.628 where: short stacking energy: -315.184 Base-Backbone interact. energy: -0.643 local terms energy: -324.695293 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -103.251 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1050.193781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.345116 (E_RNA) where: Base-Base interactions energy: -742.737 where: short stacking energy: -309.479 Base-Backbone interact. energy: -1.095 local terms energy: -307.513406 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -91.078 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1002.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.773240 (E_RNA) where: Base-Base interactions energy: -695.857 where: short stacking energy: -288.668 Base-Backbone interact. energy: -0.782 local terms energy: -307.133980 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -92.223 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -972.992965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.992965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.800711 (E_RNA) where: Base-Base interactions energy: -672.254 where: short stacking energy: -293.645 Base-Backbone interact. energy: 1.618 local terms energy: -303.164087 where: bonds (distance) C4'-P energy: -52.832 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -89.548 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -947.296227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.296227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.991204 (E_RNA) where: Base-Base interactions energy: -669.303 where: short stacking energy: -276.645 Base-Backbone interact. energy: -0.806 local terms energy: -278.881930 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -80.058 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -877.590073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.590073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.172186 (E_RNA) where: Base-Base interactions energy: -612.207 where: short stacking energy: -263.371 Base-Backbone interact. energy: -0.969 local terms energy: -264.996678 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -81.937 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -843.960013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.960013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.271440 (E_RNA) where: Base-Base interactions energy: -571.853 where: short stacking energy: -236.529 Base-Backbone interact. energy: 0.082 local terms energy: -273.500670 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -809.236480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.236480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.173827 (E_RNA) where: Base-Base interactions energy: -560.839 where: short stacking energy: -238.795 Base-Backbone interact. energy: 3.267 local terms energy: -253.601171 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -778.903599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.903599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.483289 (E_RNA) where: Base-Base interactions energy: -529.292 where: short stacking energy: -211.087 Base-Backbone interact. energy: -1.541 local terms energy: -249.650086 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1065.151688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.151688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.599599 (E_RNA) where: Base-Base interactions energy: -722.429 where: short stacking energy: -310.163 Base-Backbone interact. energy: -1.611 local terms energy: -341.559806 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -54.056 tors. eta vs tors. theta energy: -100.228 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1078.423994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.423994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.089217 (E_RNA) where: Base-Base interactions energy: -739.848 where: short stacking energy: -326.158 Base-Backbone interact. energy: -0.597 local terms energy: -338.644561 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -72.342 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -100.208 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: 319 Temperature: 1.000000 Total energy: -1050.189678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.189678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.220695 (E_RNA) where: Base-Base interactions energy: -732.345 where: short stacking energy: -322.391 Base-Backbone interact. energy: -2.444 local terms energy: -316.432282 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -95.670 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -990.272661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.272661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.122286 (E_RNA) where: Base-Base interactions energy: -689.867 where: short stacking energy: -301.930 Base-Backbone interact. energy: -1.924 local terms energy: -299.330865 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -88.468 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1000.084178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.084178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.834669 (E_RNA) where: Base-Base interactions energy: -707.398 where: short stacking energy: -297.706 Base-Backbone interact. energy: 1.568 local terms energy: -295.004486 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -85.934 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -955.487087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.487087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.864574 (E_RNA) where: Base-Base interactions energy: -682.407 where: short stacking energy: -294.028 Base-Backbone interact. energy: -1.405 local terms energy: -272.052576 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -80.565 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -840.804788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.804788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.474661 (E_RNA) where: Base-Base interactions energy: -587.099 where: short stacking energy: -240.640 Base-Backbone interact. energy: -0.662 local terms energy: -256.713516 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -853.382646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.382646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.196479 (E_RNA) where: Base-Base interactions energy: -594.546 where: short stacking energy: -245.808 Base-Backbone interact. energy: -0.633 local terms energy: -259.016803 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -64.394 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -796.701964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.906259 (E_RNA) where: Base-Base interactions energy: -547.184 where: short stacking energy: -240.743 Base-Backbone interact. energy: 0.855 local terms energy: -251.577148 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -789.886194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.886194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.254166 (E_RNA) where: Base-Base interactions energy: -566.194 where: short stacking energy: -241.213 Base-Backbone interact. energy: -0.225 local terms energy: -224.834702 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -60.252 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1092.870255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.471856 (E_RNA) where: Base-Base interactions energy: -758.533 where: short stacking energy: -328.482 Base-Backbone interact. energy: 1.299 local terms energy: -336.237787 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -97.452 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1084.129851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.129851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.213530 (E_RNA) where: Base-Base interactions energy: -755.106 where: short stacking energy: -330.661 Base-Backbone interact. energy: -1.462 local terms energy: -328.644855 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -97.255 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: 320 Temperature: 1.000000 Total energy: -1049.875886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.875886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.525456 (E_RNA) where: Base-Base interactions energy: -747.293 where: short stacking energy: -317.634 Base-Backbone interact. energy: -1.670 local terms energy: -301.562795 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -100.881 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -988.154493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.154493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.083640 (E_RNA) where: Base-Base interactions energy: -683.886 where: short stacking energy: -289.719 Base-Backbone interact. energy: -0.391 local terms energy: -304.806253 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -88.587 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -956.968864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.968864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.698265 (E_RNA) where: Base-Base interactions energy: -663.019 where: short stacking energy: -289.800 Base-Backbone interact. energy: -0.943 local terms energy: -293.736639 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -95.275 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -914.780376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.780376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.736548 (E_RNA) where: Base-Base interactions energy: -646.028 where: short stacking energy: -271.228 Base-Backbone interact. energy: 1.437 local terms energy: -271.146021 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -78.198 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -890.223680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.223680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.142349 (E_RNA) where: Base-Base interactions energy: -611.083 where: short stacking energy: -260.221 Base-Backbone interact. energy: -0.883 local terms energy: -280.175786 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -825.491010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.491010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.473861 (E_RNA) where: Base-Base interactions energy: -561.215 where: short stacking energy: -234.600 Base-Backbone interact. energy: -1.178 local terms energy: -265.081100 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -800.287875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.287875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.015496 (E_RNA) where: Base-Base interactions energy: -545.265 where: short stacking energy: -233.455 Base-Backbone interact. energy: -1.100 local terms energy: -257.649750 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -804.582527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.582527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.512081 (E_RNA) where: Base-Base interactions energy: -549.954 where: short stacking energy: -229.474 Base-Backbone interact. energy: -0.156 local terms energy: -256.402029 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -61.715 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1099.042138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.042138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.767478 (E_RNA) where: Base-Base interactions energy: -756.212 where: short stacking energy: -310.605 Base-Backbone interact. energy: -1.942 local terms energy: -341.614215 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -75.821 flat angles P-C4'-P energy: -47.834 tors. eta vs tors. theta energy: -98.913 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1085.039371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.039371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.486726 (E_RNA) where: Base-Base interactions energy: -746.046 where: short stacking energy: -315.096 Base-Backbone interact. energy: -0.671 local terms energy: -338.770262 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -64.542 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -102.132 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1038.575515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.575515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.811462 (E_RNA) where: Base-Base interactions energy: -721.304 where: short stacking energy: -301.835 Base-Backbone interact. energy: -0.488 local terms energy: -318.019328 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -94.869 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -997.123903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.123903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.000140 (E_RNA) where: Base-Base interactions energy: -704.551 where: short stacking energy: -280.467 Base-Backbone interact. energy: -0.792 local terms energy: -292.656911 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -987.816944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.816944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.831929 (E_RNA) where: Base-Base interactions energy: -673.858 where: short stacking energy: -281.659 Base-Backbone interact. energy: 0.514 local terms energy: -315.487337 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -92.352 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -895.033274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.033274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.341589 (E_RNA) where: Base-Base interactions energy: -608.996 where: short stacking energy: -270.823 Base-Backbone interact. energy: -1.755 local terms energy: -285.589947 where: bonds (distance) C4'-P energy: -61.147 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -72.786 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -903.074223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.074223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.054518 (E_RNA) where: Base-Base interactions energy: -628.416 where: short stacking energy: -263.457 Base-Backbone interact. energy: -1.020 local terms energy: -274.617852 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -76.037 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -836.397308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.397308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.490668 (E_RNA) where: Base-Base interactions energy: -554.345 where: short stacking energy: -239.643 Base-Backbone interact. energy: 0.281 local terms energy: -283.426324 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -76.207 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -828.857753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.857753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.329480 (E_RNA) where: Base-Base interactions energy: -576.748 where: short stacking energy: -246.615 Base-Backbone interact. energy: -1.182 local terms energy: -251.399633 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -805.722596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.722596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.549783 (E_RNA) where: Base-Base interactions energy: -562.967 where: short stacking energy: -242.600 Base-Backbone interact. energy: -1.181 local terms energy: -245.401405 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -73.665 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1101.170818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.170818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.657924 (E_RNA) where: Base-Base interactions energy: -751.974 where: short stacking energy: -324.803 Base-Backbone interact. energy: -0.938 local terms energy: -348.746750 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -67.687 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -104.075 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1066.976187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.976187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.907483 (E_RNA) where: Base-Base interactions energy: -751.286 where: short stacking energy: -321.701 Base-Backbone interact. energy: 0.590 local terms energy: -317.212303 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -93.526 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1030.799105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.799105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.857493 (E_RNA) where: Base-Base interactions energy: -717.192 where: short stacking energy: -316.601 Base-Backbone interact. energy: 0.134 local terms energy: -314.799101 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -95.923 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -998.774467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.774467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.363784 (E_RNA) where: Base-Base interactions energy: -691.773 where: short stacking energy: -309.377 Base-Backbone interact. energy: 0.649 local terms energy: -308.240343 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -91.202 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: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -986.228900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.228900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.001125 (E_RNA) where: Base-Base interactions energy: -695.752 where: short stacking energy: -311.132 Base-Backbone interact. energy: 0.131 local terms energy: -291.380670 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -90.791 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -895.272417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.272417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.532416 (E_RNA) where: Base-Base interactions energy: -610.933 where: short stacking energy: -272.572 Base-Backbone interact. energy: -1.129 local terms energy: -284.469687 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -926.690288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.291624 (E_RNA) where: Base-Base interactions energy: -647.378 where: short stacking energy: -266.718 Base-Backbone interact. energy: -1.490 local terms energy: -278.423992 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -846.840539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.840539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.903473 (E_RNA) where: Base-Base interactions energy: -585.026 where: short stacking energy: -245.517 Base-Backbone interact. energy: -0.466 local terms energy: -262.410754 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -852.949129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.949129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.224709 (E_RNA) where: Base-Base interactions energy: -587.177 where: short stacking energy: -241.775 Base-Backbone interact. energy: -0.353 local terms energy: -266.694873 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -80.945 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -801.731321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.731321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.121629 (E_RNA) where: Base-Base interactions energy: -535.878 where: short stacking energy: -220.285 Base-Backbone interact. energy: -0.996 local terms energy: -267.247563 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -77.694 Dist. restrs. and SS energy: 2.390 (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: 323 Temperature: 0.900000 Total energy: -1091.840321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.840321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.433388 (E_RNA) where: Base-Base interactions energy: -751.530 where: short stacking energy: -340.826 Base-Backbone interact. energy: -2.820 local terms energy: -338.083460 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -102.818 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1059.922632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.922632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.359723 (E_RNA) where: Base-Base interactions energy: -722.318 where: short stacking energy: -299.525 Base-Backbone interact. energy: -1.394 local terms energy: -336.647841 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -92.769 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1041.012230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.012230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.140019 (E_RNA) where: Base-Base interactions energy: -714.978 where: short stacking energy: -302.132 Base-Backbone interact. energy: -1.357 local terms energy: -325.804876 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -91.591 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -999.140266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.140266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.643561 (E_RNA) where: Base-Base interactions energy: -681.237 where: short stacking energy: -284.238 Base-Backbone interact. energy: -0.977 local terms energy: -317.429521 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -90.708 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -996.821970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.821970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.489394 (E_RNA) where: Base-Base interactions energy: -682.792 where: short stacking energy: -297.118 Base-Backbone interact. energy: -1.192 local terms energy: -313.505028 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -93.920 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -953.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.068686 (E_RNA) where: Base-Base interactions energy: -648.072 where: short stacking energy: -273.123 Base-Backbone interact. energy: -0.855 local terms energy: -305.141096 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -863.895989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.895989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.201549 (E_RNA) where: Base-Base interactions energy: -607.184 where: short stacking energy: -255.480 Base-Backbone interact. energy: -1.527 local terms energy: -256.489993 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -850.965555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.965555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.776879 (E_RNA) where: Base-Base interactions energy: -591.825 where: short stacking energy: -256.836 Base-Backbone interact. energy: -1.802 local terms energy: -259.150208 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -823.295027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.295027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.500943 (E_RNA) where: Base-Base interactions energy: -572.949 where: short stacking energy: -240.048 Base-Backbone interact. energy: 1.207 local terms energy: -252.758522 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -72.406 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -798.728584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.728584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.582793 (E_RNA) where: Base-Base interactions energy: -562.865 where: short stacking energy: -225.687 Base-Backbone interact. energy: -0.280 local terms energy: -236.438009 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -63.310 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1084.986229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.986229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.468764 (E_RNA) where: Base-Base interactions energy: -752.843 where: short stacking energy: -308.918 Base-Backbone interact. energy: -1.165 local terms energy: -331.460496 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -95.345 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: 324 Temperature: 0.950000 Total energy: -1078.609554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.609554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.392619 (E_RNA) where: Base-Base interactions energy: -751.508 where: short stacking energy: -311.811 Base-Backbone interact. energy: 0.410 local terms energy: -328.294340 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -103.258 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1058.828919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.828919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.529555 (E_RNA) where: Base-Base interactions energy: -738.954 where: short stacking energy: -305.757 Base-Backbone interact. energy: -0.408 local terms energy: -320.167409 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -92.867 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -996.238081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.238081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.943300 (E_RNA) where: Base-Base interactions energy: -683.708 where: short stacking energy: -287.908 Base-Backbone interact. energy: 1.755 local terms energy: -314.991154 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -92.019 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1007.515331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.515331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.441188 (E_RNA) where: Base-Base interactions energy: -701.396 where: short stacking energy: -298.101 Base-Backbone interact. energy: 0.417 local terms energy: -307.462538 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -88.775 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -926.667594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.667594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.718165 (E_RNA) where: Base-Base interactions energy: -641.703 where: short stacking energy: -260.026 Base-Backbone interact. energy: 0.011 local terms energy: -286.025696 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -857.357319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.357319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.787009 (E_RNA) where: Base-Base interactions energy: -589.730 where: short stacking energy: -258.767 Base-Backbone interact. energy: -1.336 local terms energy: -267.721461 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -863.602000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.602000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.317787 (E_RNA) where: Base-Base interactions energy: -589.576 where: short stacking energy: -238.856 Base-Backbone interact. energy: -2.430 local terms energy: -272.312024 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -798.196581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.196581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.483721 (E_RNA) where: Base-Base interactions energy: -573.470 where: short stacking energy: -245.099 Base-Backbone interact. energy: -0.717 local terms energy: -227.297637 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -800.849556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.849556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.357778 (E_RNA) where: Base-Base interactions energy: -562.836 where: short stacking energy: -234.989 Base-Backbone interact. energy: -0.776 local terms energy: -238.745804 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -66.143 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1075.693535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.693535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.464516 (E_RNA) where: Base-Base interactions energy: -754.939 where: short stacking energy: -308.005 Base-Backbone interact. energy: -1.594 local terms energy: -319.931887 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -91.424 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1081.706966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.706966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.622014 (E_RNA) where: Base-Base interactions energy: -751.980 where: short stacking energy: -322.629 Base-Backbone interact. energy: -0.819 local terms energy: -329.822845 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -102.278 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: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1049.532636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.532636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.042234 (E_RNA) where: Base-Base interactions energy: -741.876 where: short stacking energy: -319.479 Base-Backbone interact. energy: 0.052 local terms energy: -308.218368 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -100.165 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1002.777215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.777215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.470925 (E_RNA) where: Base-Base interactions energy: -696.460 where: short stacking energy: -304.861 Base-Backbone interact. energy: -0.121 local terms energy: -307.889541 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -936.963530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.963530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.993580 (E_RNA) where: Base-Base interactions energy: -649.612 where: short stacking energy: -268.623 Base-Backbone interact. energy: -0.340 local terms energy: -288.042331 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -69.993 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -915.242886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.242886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.663674 (E_RNA) where: Base-Base interactions energy: -626.400 where: short stacking energy: -285.268 Base-Backbone interact. energy: -0.456 local terms energy: -289.808337 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -85.539 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: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -922.529710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.529710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.474833 (E_RNA) where: Base-Base interactions energy: -635.137 where: short stacking energy: -265.876 Base-Backbone interact. energy: -1.054 local terms energy: -287.284614 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -91.187 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -882.948712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.948712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.754103 (E_RNA) where: Base-Base interactions energy: -598.385 where: short stacking energy: -255.043 Base-Backbone interact. energy: -0.253 local terms energy: -287.116012 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -71.684 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -806.937970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.937970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.234645 (E_RNA) where: Base-Base interactions energy: -574.092 where: short stacking energy: -233.071 Base-Backbone interact. energy: -0.945 local terms energy: -233.196859 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -786.436455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.436455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.907815 (E_RNA) where: Base-Base interactions energy: -542.819 where: short stacking energy: -225.210 Base-Backbone interact. energy: -0.348 local terms energy: -246.740547 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1083.808527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.808527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.162742 (E_RNA) where: Base-Base interactions energy: -740.801 where: short stacking energy: -321.496 Base-Backbone interact. energy: -0.531 local terms energy: -343.830749 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -100.438 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1074.628491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.628491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.929767 (E_RNA) where: Base-Base interactions energy: -749.752 where: short stacking energy: -312.620 Base-Backbone interact. energy: -0.208 local terms energy: -324.969698 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -67.210 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -97.512 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1028.743230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.743230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.172582 (E_RNA) where: Base-Base interactions energy: -724.076 where: short stacking energy: -294.187 Base-Backbone interact. energy: -0.428 local terms energy: -304.668214 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -68.917 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -86.824 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1039.216777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.216777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.058710 (E_RNA) where: Base-Base interactions energy: -724.159 where: short stacking energy: -315.592 Base-Backbone interact. energy: -1.143 local terms energy: -314.756708 where: bonds (distance) C4'-P energy: -55.387 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -93.180 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -914.741672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.741672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.618423 (E_RNA) where: Base-Base interactions energy: -631.367 where: short stacking energy: -275.621 Base-Backbone interact. energy: -0.335 local terms energy: -283.915472 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -944.751181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.751181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.736765 (E_RNA) where: Base-Base interactions energy: -667.279 where: short stacking energy: -274.110 Base-Backbone interact. energy: 2.944 local terms energy: -282.401814 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -84.319 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -901.192498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.192498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.319612 (E_RNA) where: Base-Base interactions energy: -630.722 where: short stacking energy: -283.127 Base-Backbone interact. energy: 1.384 local terms energy: -272.981951 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -82.202 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -843.095085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.095085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.111069 (E_RNA) where: Base-Base interactions energy: -591.491 where: short stacking energy: -245.777 Base-Backbone interact. energy: 1.721 local terms energy: -255.341515 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -68.463 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -812.245537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.245537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.612611 (E_RNA) where: Base-Base interactions energy: -556.170 where: short stacking energy: -241.032 Base-Backbone interact. energy: -1.155 local terms energy: -256.286964 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -801.627977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.627977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.285586 (E_RNA) where: Base-Base interactions energy: -555.184 where: short stacking energy: -242.454 Base-Backbone interact. energy: -0.437 local terms energy: -247.663882 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1097.209691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.209691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.884706 (E_RNA) where: Base-Base interactions energy: -767.710 where: short stacking energy: -332.076 Base-Backbone interact. energy: 0.946 local terms energy: -331.120716 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -70.360 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -100.074 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1060.129960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.129960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.076242 (E_RNA) where: Base-Base interactions energy: -745.213 where: short stacking energy: -302.450 Base-Backbone interact. energy: -1.218 local terms energy: -314.645754 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -94.677 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1050.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.929598 (E_RNA) where: Base-Base interactions energy: -720.984 where: short stacking energy: -316.464 Base-Backbone interact. energy: -1.612 local terms energy: -328.333317 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -92.060 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1029.819060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.819060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.050382 (E_RNA) where: Base-Base interactions energy: -708.627 where: short stacking energy: -300.155 Base-Backbone interact. energy: -0.484 local terms energy: -321.939061 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -91.252 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -920.267305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.267305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.654457 (E_RNA) where: Base-Base interactions energy: -630.415 where: short stacking energy: -279.022 Base-Backbone interact. energy: -0.350 local terms energy: -290.890103 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -948.347774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.347774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.304981 (E_RNA) where: Base-Base interactions energy: -661.300 where: short stacking energy: -279.593 Base-Backbone interact. energy: -0.482 local terms energy: -287.523258 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -91.435 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -907.913604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.913604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.731724 (E_RNA) where: Base-Base interactions energy: -609.691 where: short stacking energy: -259.258 Base-Backbone interact. energy: 0.256 local terms energy: -299.296576 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -85.635 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -899.624383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.624383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.425937 (E_RNA) where: Base-Base interactions energy: -613.080 where: short stacking energy: -255.612 Base-Backbone interact. energy: -0.595 local terms energy: -286.751504 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -828.228336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.228336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.804606 (E_RNA) where: Base-Base interactions energy: -565.463 where: short stacking energy: -242.287 Base-Backbone interact. energy: -0.806 local terms energy: -264.535049 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -738.624681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.624681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.268950 (E_RNA) where: Base-Base interactions energy: -510.458 where: short stacking energy: -199.313 Base-Backbone interact. energy: -1.238 local terms energy: -229.573017 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -46.921 tors. eta vs tors. theta energy: -58.008 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1093.291257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.291257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.902684 (E_RNA) where: Base-Base interactions energy: -751.985 where: short stacking energy: -315.192 Base-Backbone interact. energy: -1.760 local terms energy: -340.158287 where: bonds (distance) C4'-P energy: -63.914 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -52.229 tors. eta vs tors. theta energy: -96.362 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1062.444050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.444050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.224320 (E_RNA) where: Base-Base interactions energy: -731.784 where: short stacking energy: -310.619 Base-Backbone interact. energy: -1.204 local terms energy: -330.236135 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -99.238 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1040.398622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.398622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.125233 (E_RNA) where: Base-Base interactions energy: -720.300 where: short stacking energy: -318.048 Base-Backbone interact. energy: -0.672 local terms energy: -320.153408 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -96.555 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1024.172858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.172858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.885639 (E_RNA) where: Base-Base interactions energy: -705.586 where: short stacking energy: -316.227 Base-Backbone interact. energy: -0.813 local terms energy: -318.486616 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -96.978 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: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -966.925130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.925130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.749190 (E_RNA) where: Base-Base interactions energy: -669.463 where: short stacking energy: -286.105 Base-Backbone interact. energy: -0.221 local terms energy: -302.065371 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -86.477 Dist. restrs. and SS energy: 4.824 (S_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: 328 Temperature: 1.150000 Total energy: -913.436331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.436331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.605192 (E_RNA) where: Base-Base interactions energy: -626.112 where: short stacking energy: -277.029 Base-Backbone interact. energy: 0.876 local terms energy: -289.368866 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -900.250797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.250797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.142492 (E_RNA) where: Base-Base interactions energy: -612.658 where: short stacking energy: -256.817 Base-Backbone interact. energy: -1.377 local terms energy: -287.108166 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -81.917 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -834.334013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.334013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.474013 (E_RNA) where: Base-Base interactions energy: -588.372 where: short stacking energy: -252.224 Base-Backbone interact. energy: 0.343 local terms energy: -248.445853 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -815.736526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.736526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.968711 (E_RNA) where: Base-Base interactions energy: -548.029 where: short stacking energy: -231.822 Base-Backbone interact. energy: -0.138 local terms energy: -268.801376 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -787.959309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.959309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.046102 (E_RNA) where: Base-Base interactions energy: -547.078 where: short stacking energy: -225.328 Base-Backbone interact. energy: 0.548 local terms energy: -242.515887 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1077.415432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.415432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.892259 (E_RNA) where: Base-Base interactions energy: -740.245 where: short stacking energy: -333.178 Base-Backbone interact. energy: 0.067 local terms energy: -337.714725 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -101.363 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1073.626714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.626714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.658290 (E_RNA) where: Base-Base interactions energy: -747.646 where: short stacking energy: -319.239 Base-Backbone interact. energy: 1.489 local terms energy: -328.500928 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -67.326 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -95.770 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1040.334852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.334852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.736163 (E_RNA) where: Base-Base interactions energy: -707.529 where: short stacking energy: -298.084 Base-Backbone interact. energy: -0.137 local terms energy: -333.070108 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -100.551 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1039.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.924300 (E_RNA) where: Base-Base interactions energy: -729.606 where: short stacking energy: -305.488 Base-Backbone interact. energy: 1.517 local terms energy: -311.835037 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -88.999 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: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -928.028356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.028356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.825135 (E_RNA) where: Base-Base interactions energy: -628.249 where: short stacking energy: -266.874 Base-Backbone interact. energy: -0.776 local terms energy: -299.799838 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -84.369 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -917.943577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.943577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.682723 (E_RNA) where: Base-Base interactions energy: -651.517 where: short stacking energy: -296.239 Base-Backbone interact. energy: -0.522 local terms energy: -266.643706 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -895.479253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.479253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.978404 (E_RNA) where: Base-Base interactions energy: -617.293 where: short stacking energy: -268.663 Base-Backbone interact. energy: -0.300 local terms energy: -279.385263 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -82.330 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -851.644827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.644827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.704069 (E_RNA) where: Base-Base interactions energy: -569.547 where: short stacking energy: -245.691 Base-Backbone interact. energy: -0.325 local terms energy: -283.831197 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -814.313308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.612354 (E_RNA) where: Base-Base interactions energy: -561.561 where: short stacking energy: -234.075 Base-Backbone interact. energy: -1.215 local terms energy: -252.835734 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -777.764851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.764851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.987225 (E_RNA) where: Base-Base interactions energy: -509.105 where: short stacking energy: -205.470 Base-Backbone interact. energy: -1.304 local terms energy: -270.578065 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: 3.222 (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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1101.036396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.036396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.724538 (E_RNA) where: Base-Base interactions energy: -760.614 where: short stacking energy: -325.326 Base-Backbone interact. energy: -1.716 local terms energy: -339.394688 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -98.488 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1056.986861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.986861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.334909 (E_RNA) where: Base-Base interactions energy: -725.441 where: short stacking energy: -314.475 Base-Backbone interact. energy: -0.811 local terms energy: -331.083019 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -102.811 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1071.080869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.080869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.056058 (E_RNA) where: Base-Base interactions energy: -757.283 where: short stacking energy: -324.647 Base-Backbone interact. energy: -0.157 local terms energy: -314.615930 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -101.201 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1014.858810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.858810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.719782 (E_RNA) where: Base-Base interactions energy: -703.863 where: short stacking energy: -295.921 Base-Backbone interact. energy: -0.656 local terms energy: -311.201010 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -85.952 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -917.790527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.790527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.393382 (E_RNA) where: Base-Base interactions energy: -635.490 where: short stacking energy: -275.315 Base-Backbone interact. energy: -1.317 local terms energy: -282.586692 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -76.271 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -902.374688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.374688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.340775 (E_RNA) where: Base-Base interactions energy: -613.262 where: short stacking energy: -283.556 Base-Backbone interact. energy: 0.104 local terms energy: -290.182822 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -84.647 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -904.341208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.341208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.877103 (E_RNA) where: Base-Base interactions energy: -622.935 where: short stacking energy: -262.873 Base-Backbone interact. energy: 0.484 local terms energy: -283.426897 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -862.812545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.812545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.894892 (E_RNA) where: Base-Base interactions energy: -615.268 where: short stacking energy: -267.808 Base-Backbone interact. energy: 0.928 local terms energy: -249.554653 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -82.068 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -815.143254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.143254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.607828 (E_RNA) where: Base-Base interactions energy: -564.479 where: short stacking energy: -234.653 Base-Backbone interact. energy: 0.507 local terms energy: -252.635871 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -67.550 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -803.120963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.120963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.125219 (E_RNA) where: Base-Base interactions energy: -565.149 where: short stacking energy: -246.732 Base-Backbone interact. energy: -1.784 local terms energy: -238.192207 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1091.845156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.845156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.338791 (E_RNA) where: Base-Base interactions energy: -773.383 where: short stacking energy: -338.589 Base-Backbone interact. energy: -1.795 local terms energy: -317.160766 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -101.955 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1072.670255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.670255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.554632 (E_RNA) where: Base-Base interactions energy: -756.694 where: short stacking energy: -326.675 Base-Backbone interact. energy: -0.266 local terms energy: -317.594483 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -70.860 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -101.538 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1045.648641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.648641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.310276 (E_RNA) where: Base-Base interactions energy: -731.552 where: short stacking energy: -312.479 Base-Backbone interact. energy: -0.928 local terms energy: -314.830481 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -100.541 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1003.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.546895 (E_RNA) where: Base-Base interactions energy: -698.907 where: short stacking energy: -303.860 Base-Backbone interact. energy: -1.550 local terms energy: -304.089925 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -93.532 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -929.443549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.443549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.668113 (E_RNA) where: Base-Base interactions energy: -650.782 where: short stacking energy: -260.283 Base-Backbone interact. energy: -2.976 local terms energy: -276.910147 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -75.745 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -930.097152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.097152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.019022 (E_RNA) where: Base-Base interactions energy: -649.751 where: short stacking energy: -272.466 Base-Backbone interact. energy: -1.198 local terms energy: -280.070037 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -81.940 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -852.230539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.230539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.873928 (E_RNA) where: Base-Base interactions energy: -585.718 where: short stacking energy: -251.236 Base-Backbone interact. energy: 1.005 local terms energy: -269.160790 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -81.891 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -883.508884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.508884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.126034 (E_RNA) where: Base-Base interactions energy: -600.940 where: short stacking energy: -270.443 Base-Backbone interact. energy: 1.392 local terms energy: -284.578039 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -80.492 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -832.537188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.537188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.053406 (E_RNA) where: Base-Base interactions energy: -579.514 where: short stacking energy: -256.633 Base-Backbone interact. energy: -0.817 local terms energy: -255.722384 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -815.203279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.203279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.334678 (E_RNA) where: Base-Base interactions energy: -563.988 where: short stacking energy: -233.232 Base-Backbone interact. energy: -1.542 local terms energy: -251.804341 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1093.373320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.373320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.105530 (E_RNA) where: Base-Base interactions energy: -754.328 where: short stacking energy: -319.384 Base-Backbone interact. energy: 0.986 local terms energy: -340.763431 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -66.894 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -100.560 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: 332 Temperature: 0.950000 Total energy: -1056.333248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.333248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.892019 (E_RNA) where: Base-Base interactions energy: -737.939 where: short stacking energy: -298.549 Base-Backbone interact. energy: -2.011 local terms energy: -317.942007 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -91.267 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1062.244034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.244034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.872276 (E_RNA) where: Base-Base interactions energy: -741.388 where: short stacking energy: -309.845 Base-Backbone interact. energy: -0.546 local terms energy: -320.938357 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -94.640 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1009.917746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.917746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.698012 (E_RNA) where: Base-Base interactions energy: -704.511 where: short stacking energy: -296.180 Base-Backbone interact. energy: -1.153 local terms energy: -305.034688 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -58.261 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -94.459 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -939.013066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.013066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.656195 (E_RNA) where: Base-Base interactions energy: -645.710 where: short stacking energy: -261.105 Base-Backbone interact. energy: -0.214 local terms energy: -293.731823 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -908.959996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.959996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.672403 (E_RNA) where: Base-Base interactions energy: -618.308 where: short stacking energy: -262.629 Base-Backbone interact. energy: -2.533 local terms energy: -288.830576 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -893.641694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.641694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.841649 (E_RNA) where: Base-Base interactions energy: -621.721 where: short stacking energy: -266.262 Base-Backbone interact. energy: -0.867 local terms energy: -272.252981 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -67.839 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -849.919486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.919486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.176263 (E_RNA) where: Base-Base interactions energy: -581.503 where: short stacking energy: -242.512 Base-Backbone interact. energy: 4.281 local terms energy: -274.954668 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -840.134924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.134924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.576877 (E_RNA) where: Base-Base interactions energy: -567.058 where: short stacking energy: -229.227 Base-Backbone interact. energy: -0.861 local terms energy: -274.657810 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -797.111565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.111565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.952373 (E_RNA) where: Base-Base interactions energy: -542.466 where: short stacking energy: -228.115 Base-Backbone interact. energy: -2.120 local terms energy: -255.365917 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1084.823566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.823566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.194516 (E_RNA) where: Base-Base interactions energy: -759.795 where: short stacking energy: -329.027 Base-Backbone interact. energy: -0.710 local terms energy: -324.689479 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -102.911 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1094.967066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.967066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.847524 (E_RNA) where: Base-Base interactions energy: -751.495 where: short stacking energy: -330.343 Base-Backbone interact. energy: -0.822 local terms energy: -343.530548 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -98.594 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1043.319165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.668306 (E_RNA) where: Base-Base interactions energy: -731.569 where: short stacking energy: -298.879 Base-Backbone interact. energy: 1.069 local terms energy: -314.168501 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -96.761 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1025.970288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.970288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.367216 (E_RNA) where: Base-Base interactions energy: -716.698 where: short stacking energy: -294.150 Base-Backbone interact. energy: -2.641 local terms energy: -308.028756 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -945.949291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.949291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.849807 (E_RNA) where: Base-Base interactions energy: -638.857 where: short stacking energy: -273.599 Base-Backbone interact. energy: -0.996 local terms energy: -306.996090 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -89.969 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -892.846296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.846296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.056962 (E_RNA) where: Base-Base interactions energy: -607.495 where: short stacking energy: -262.787 Base-Backbone interact. energy: -1.536 local terms energy: -285.026481 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -79.783 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -885.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.637337 (E_RNA) where: Base-Base interactions energy: -594.990 where: short stacking energy: -249.514 Base-Backbone interact. energy: -0.113 local terms energy: -291.533474 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -838.797144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.797144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.524654 (E_RNA) where: Base-Base interactions energy: -575.704 where: short stacking energy: -244.705 Base-Backbone interact. energy: 1.547 local terms energy: -267.367075 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -838.635688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.635688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.912428 (E_RNA) where: Base-Base interactions energy: -570.154 where: short stacking energy: -238.165 Base-Backbone interact. energy: -0.824 local terms energy: -268.935023 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -72.906 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -820.914814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.914814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.794546 (E_RNA) where: Base-Base interactions energy: -567.499 where: short stacking energy: -252.594 Base-Backbone interact. energy: 0.614 local terms energy: -255.908708 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1100.125310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.125310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.180571 (E_RNA) where: Base-Base interactions energy: -759.660 where: short stacking energy: -323.936 Base-Backbone interact. energy: 0.195 local terms energy: -341.716074 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -63.406 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -105.647 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1068.987983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.987983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.795543 (E_RNA) where: Base-Base interactions energy: -749.588 where: short stacking energy: -324.369 Base-Backbone interact. energy: -0.381 local terms energy: -319.826898 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -95.325 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1050.567003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.567003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.077939 (E_RNA) where: Base-Base interactions energy: -737.720 where: short stacking energy: -308.949 Base-Backbone interact. energy: -2.410 local terms energy: -311.948283 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -86.658 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1014.343822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.343822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.207850 (E_RNA) where: Base-Base interactions energy: -686.278 where: short stacking energy: -296.654 Base-Backbone interact. energy: -0.597 local terms energy: -328.333355 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -60.077 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -94.386 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -930.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.531007 (E_RNA) where: Base-Base interactions energy: -654.682 where: short stacking energy: -271.959 Base-Backbone interact. energy: -1.397 local terms energy: -274.451641 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -891.600848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.600848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.526279 (E_RNA) where: Base-Base interactions energy: -614.543 where: short stacking energy: -261.171 Base-Backbone interact. energy: 0.174 local terms energy: -280.156482 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -900.834512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.834512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.218525 (E_RNA) where: Base-Base interactions energy: -626.897 where: short stacking energy: -270.842 Base-Backbone interact. energy: -3.098 local terms energy: -272.223671 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -88.008 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -855.987508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.987508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.921380 (E_RNA) where: Base-Base interactions energy: -586.677 where: short stacking energy: -257.486 Base-Backbone interact. energy: -0.729 local terms energy: -270.515308 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -854.163599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.163599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.820225 (E_RNA) where: Base-Base interactions energy: -577.908 where: short stacking energy: -236.289 Base-Backbone interact. energy: -1.194 local terms energy: -276.718550 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -816.016805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.016805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.459646 (E_RNA) where: Base-Base interactions energy: -558.710 where: short stacking energy: -238.901 Base-Backbone interact. energy: -0.118 local terms energy: -258.630927 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1100.478685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.478685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.447917 (E_RNA) where: Base-Base interactions energy: -763.472 where: short stacking energy: -333.372 Base-Backbone interact. energy: 0.425 local terms energy: -338.400555 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -99.671 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: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1061.393473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.393473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.845540 (E_RNA) where: Base-Base interactions energy: -737.462 where: short stacking energy: -308.458 Base-Backbone interact. energy: 0.838 local terms energy: -325.221890 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -90.813 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1034.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.399408 (E_RNA) where: Base-Base interactions energy: -715.600 where: short stacking energy: -311.957 Base-Backbone interact. energy: -1.398 local terms energy: -318.401285 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -99.263 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -999.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.344764 (E_RNA) where: Base-Base interactions energy: -684.995 where: short stacking energy: -288.306 Base-Backbone interact. energy: -1.274 local terms energy: -314.076366 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -83.643 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -917.556776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.556776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.931678 (E_RNA) where: Base-Base interactions energy: -621.922 where: short stacking energy: -262.444 Base-Backbone interact. energy: -0.345 local terms energy: -295.663782 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -78.202 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -908.254457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.254457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.191303 (E_RNA) where: Base-Base interactions energy: -610.002 where: short stacking energy: -263.155 Base-Backbone interact. energy: -0.752 local terms energy: -298.437240 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -82.096 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -903.613705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.613705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.079857 (E_RNA) where: Base-Base interactions energy: -638.706 where: short stacking energy: -285.096 Base-Backbone interact. energy: 0.565 local terms energy: -266.938243 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -90.866 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -864.921541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.921541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.838712 (E_RNA) where: Base-Base interactions energy: -605.488 where: short stacking energy: -254.135 Base-Backbone interact. energy: -1.105 local terms energy: -260.245119 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -835.789605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.789605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.993723 (E_RNA) where: Base-Base interactions energy: -561.715 where: short stacking energy: -240.430 Base-Backbone interact. energy: -0.748 local terms energy: -275.530431 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -78.115 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -783.946493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.946493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.242340 (E_RNA) where: Base-Base interactions energy: -543.226 where: short stacking energy: -218.339 Base-Backbone interact. energy: 3.206 local terms energy: -246.222369 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -62.867 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1085.258248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.258248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.725168 (E_RNA) where: Base-Base interactions energy: -747.773 where: short stacking energy: -308.495 Base-Backbone interact. energy: 0.895 local terms energy: -338.847176 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -98.274 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1077.104399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.399266 (E_RNA) where: Base-Base interactions energy: -750.498 where: short stacking energy: -312.472 Base-Backbone interact. energy: -0.700 local terms energy: -326.200600 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -68.681 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -91.655 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1037.575140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.575140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.887389 (E_RNA) where: Base-Base interactions energy: -730.580 where: short stacking energy: -319.606 Base-Backbone interact. energy: -0.991 local terms energy: -306.316612 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -96.250 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -978.230085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.230085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.480944 (E_RNA) where: Base-Base interactions energy: -666.970 where: short stacking energy: -289.964 Base-Backbone interact. energy: -1.051 local terms energy: -311.460295 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -89.433 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -983.356242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.356242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.117666 (E_RNA) where: Base-Base interactions energy: -671.252 where: short stacking energy: -281.968 Base-Backbone interact. energy: -0.015 local terms energy: -312.849999 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -68.294 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -910.113902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.113902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.350574 (E_RNA) where: Base-Base interactions energy: -613.685 where: short stacking energy: -261.690 Base-Backbone interact. energy: -1.649 local terms energy: -296.016289 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -81.581 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -870.564156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.564156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.887886 (E_RNA) where: Base-Base interactions energy: -596.729 where: short stacking energy: -254.350 Base-Backbone interact. energy: -0.487 local terms energy: -274.672539 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -80.749 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -826.036843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.036843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.571178 (E_RNA) where: Base-Base interactions energy: -572.290 where: short stacking energy: -246.625 Base-Backbone interact. energy: -0.152 local terms energy: -255.129280 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -846.678851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.678851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.641466 (E_RNA) where: Base-Base interactions energy: -578.925 where: short stacking energy: -251.562 Base-Backbone interact. energy: -0.850 local terms energy: -270.866428 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -770.761413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.761413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.704179 (E_RNA) where: Base-Base interactions energy: -521.963 where: short stacking energy: -209.235 Base-Backbone interact. energy: 0.580 local terms energy: -251.321047 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1099.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.113302 (E_RNA) where: Base-Base interactions energy: -766.527 where: short stacking energy: -338.971 Base-Backbone interact. energy: -0.407 local terms energy: -334.178751 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -98.453 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1089.783070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.783070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.019821 (E_RNA) where: Base-Base interactions energy: -760.618 where: short stacking energy: -319.314 Base-Backbone interact. energy: -1.108 local terms energy: -328.294012 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -98.747 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1057.166931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.166931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.165377 (E_RNA) where: Base-Base interactions energy: -739.436 where: short stacking energy: -316.741 Base-Backbone interact. energy: -1.129 local terms energy: -317.600045 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -93.121 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1007.389472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.389472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.667476 (E_RNA) where: Base-Base interactions energy: -701.158 where: short stacking energy: -293.910 Base-Backbone interact. energy: -1.749 local terms energy: -305.760289 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -65.431 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -93.774 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -964.750668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.750668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.348096 (E_RNA) where: Base-Base interactions energy: -661.219 where: short stacking energy: -279.718 Base-Backbone interact. energy: -0.702 local terms energy: -303.427686 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -94.724 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -876.793104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.793104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.068170 (E_RNA) where: Base-Base interactions energy: -620.973 where: short stacking energy: -260.782 Base-Backbone interact. energy: -0.165 local terms energy: -256.929721 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -74.893 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: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -914.709355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.709355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.299796 (E_RNA) where: Base-Base interactions energy: -631.311 where: short stacking energy: -265.561 Base-Backbone interact. energy: 0.456 local terms energy: -285.444977 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: 1.590 (S_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: -863.069806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.354889 (E_RNA) where: Base-Base interactions energy: -595.006 where: short stacking energy: -241.660 Base-Backbone interact. energy: -2.011 local terms energy: -266.338048 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -76.123 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -861.695087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.695087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.684647 (E_RNA) where: Base-Base interactions energy: -601.650 where: short stacking energy: -258.800 Base-Backbone interact. energy: -1.003 local terms energy: -261.030808 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -804.194904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.194904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.681836 (E_RNA) where: Base-Base interactions energy: -558.339 where: short stacking energy: -245.110 Base-Backbone interact. energy: -0.911 local terms energy: -246.432288 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1093.479550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.479550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.818826 (E_RNA) where: Base-Base interactions energy: -760.330 where: short stacking energy: -333.125 Base-Backbone interact. energy: 1.848 local terms energy: -335.337134 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -96.909 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1085.086142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.086142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.647207 (E_RNA) where: Base-Base interactions energy: -751.547 where: short stacking energy: -322.789 Base-Backbone interact. energy: -0.919 local terms energy: -333.181717 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -103.452 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1058.566432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.566432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.612250 (E_RNA) where: Base-Base interactions energy: -733.134 where: short stacking energy: -308.337 Base-Backbone interact. energy: -0.392 local terms energy: -326.086356 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -46.812 tors. eta vs tors. theta energy: -92.001 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1029.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.400965 (E_RNA) where: Base-Base interactions energy: -720.563 where: short stacking energy: -313.888 Base-Backbone interact. energy: -3.585 local terms energy: -306.252803 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -99.619 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -937.452761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.452761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.856394 (E_RNA) where: Base-Base interactions energy: -639.078 where: short stacking energy: -283.526 Base-Backbone interact. energy: 0.175 local terms energy: -299.953712 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -89.536 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -899.087537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.087537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.989488 (E_RNA) where: Base-Base interactions energy: -611.565 where: short stacking energy: -259.714 Base-Backbone interact. energy: -0.136 local terms energy: -288.288612 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -81.374 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -905.463652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.463652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.751582 (E_RNA) where: Base-Base interactions energy: -627.466 where: short stacking energy: -263.317 Base-Backbone interact. energy: -1.009 local terms energy: -277.276899 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -864.210092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.210092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.052801 (E_RNA) where: Base-Base interactions energy: -591.308 where: short stacking energy: -233.574 Base-Backbone interact. energy: 1.111 local terms energy: -274.854828 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -828.147264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.147264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.508129 (E_RNA) where: Base-Base interactions energy: -583.362 where: short stacking energy: -252.191 Base-Backbone interact. energy: -2.048 local terms energy: -244.098312 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -74.197 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -829.397906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.397906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.026932 (E_RNA) where: Base-Base interactions energy: -568.504 where: short stacking energy: -241.134 Base-Backbone interact. energy: -0.390 local terms energy: -262.133539 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1103.741715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.741715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.174486 (E_RNA) where: Base-Base interactions energy: -754.332 where: short stacking energy: -325.632 Base-Backbone interact. energy: -1.070 local terms energy: -348.772261 where: bonds (distance) C4'-P energy: -62.122 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -101.963 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1085.038269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.038269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.659179 (E_RNA) where: Base-Base interactions energy: -760.377 where: short stacking energy: -324.899 Base-Backbone interact. energy: -1.477 local terms energy: -323.805710 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -103.043 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1040.737871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.737871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.773009 (E_RNA) where: Base-Base interactions energy: -718.971 where: short stacking energy: -307.788 Base-Backbone interact. energy: -2.490 local terms energy: -320.311810 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -93.511 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1030.007115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.007115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.768915 (E_RNA) where: Base-Base interactions energy: -711.723 where: short stacking energy: -306.092 Base-Backbone interact. energy: -0.297 local terms energy: -318.748596 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -93.566 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -930.978415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.978415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.214289 (E_RNA) where: Base-Base interactions energy: -647.794 where: short stacking energy: -276.529 Base-Backbone interact. energy: -0.849 local terms energy: -283.571244 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -82.749 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -906.435016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.435016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.862663 (E_RNA) where: Base-Base interactions energy: -636.434 where: short stacking energy: -269.819 Base-Backbone interact. energy: -0.584 local terms energy: -269.844504 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -876.221305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.221305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.374149 (E_RNA) where: Base-Base interactions energy: -596.372 where: short stacking energy: -263.326 Base-Backbone interact. energy: -1.289 local terms energy: -279.712883 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -78.556 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -849.464676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.464676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.375234 (E_RNA) where: Base-Base interactions energy: -587.506 where: short stacking energy: -248.346 Base-Backbone interact. energy: -2.895 local terms energy: -259.974011 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -847.449150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.449150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.447996 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -237.375 Base-Backbone interact. energy: -0.246 local terms energy: -283.618182 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -80.558 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -813.152314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.152314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.810557 (E_RNA) where: Base-Base interactions energy: -557.467 where: short stacking energy: -233.590 Base-Backbone interact. energy: 1.192 local terms energy: -257.535673 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1099.980926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.980926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.639103 (E_RNA) where: Base-Base interactions energy: -763.213 where: short stacking energy: -333.893 Base-Backbone interact. energy: -1.122 local terms energy: -336.303650 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -48.484 tors. eta vs tors. theta energy: -95.436 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1064.770900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.770900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.553691 (E_RNA) where: Base-Base interactions energy: -737.514 where: short stacking energy: -320.217 Base-Backbone interact. energy: 0.909 local terms energy: -328.948412 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -103.029 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1017.725445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.725445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.106884 (E_RNA) where: Base-Base interactions energy: -715.713 where: short stacking energy: -295.569 Base-Backbone interact. energy: 0.015 local terms energy: -302.409604 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -89.293 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1029.597646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.597646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.156957 (E_RNA) where: Base-Base interactions energy: -706.136 where: short stacking energy: -310.901 Base-Backbone interact. energy: 0.721 local terms energy: -325.742408 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -102.091 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -918.148944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.148944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.080966 (E_RNA) where: Base-Base interactions energy: -618.165 where: short stacking energy: -272.768 Base-Backbone interact. energy: -1.066 local terms energy: -299.849443 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -79.117 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -890.491028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.491028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.174344 (E_RNA) where: Base-Base interactions energy: -614.731 where: short stacking energy: -263.752 Base-Backbone interact. energy: -1.133 local terms energy: -276.311143 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -871.469610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.469610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.481720 (E_RNA) where: Base-Base interactions energy: -609.137 where: short stacking energy: -274.597 Base-Backbone interact. energy: -0.489 local terms energy: -263.855519 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -844.334208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.334208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.367465 (E_RNA) where: Base-Base interactions energy: -578.746 where: short stacking energy: -249.338 Base-Backbone interact. energy: 0.870 local terms energy: -268.491627 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -826.089281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.089281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.023132 (E_RNA) where: Base-Base interactions energy: -578.774 where: short stacking energy: -248.483 Base-Backbone interact. energy: 5.122 local terms energy: -254.371307 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -801.798899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.798899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.985981 (E_RNA) where: Base-Base interactions energy: -557.474 where: short stacking energy: -248.655 Base-Backbone interact. energy: 0.029 local terms energy: -245.541354 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -73.174 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1100.141966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.141966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.697320 (E_RNA) where: Base-Base interactions energy: -769.556 where: short stacking energy: -327.693 Base-Backbone interact. energy: -0.748 local terms energy: -330.392751 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1057.790912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.790912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.666765 (E_RNA) where: Base-Base interactions energy: -747.441 where: short stacking energy: -318.144 Base-Backbone interact. energy: -0.759 local terms energy: -310.467440 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -90.480 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1041.183007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.183007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.753407 (E_RNA) where: Base-Base interactions energy: -730.739 where: short stacking energy: -323.024 Base-Backbone interact. energy: -0.438 local terms energy: -310.576220 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -95.056 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1020.137472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.137472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.480195 (E_RNA) where: Base-Base interactions energy: -721.222 where: short stacking energy: -308.377 Base-Backbone interact. energy: -0.808 local terms energy: -299.450175 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -99.401 Dist. restrs. and SS energy: 1.343 (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: 341 Temperature: 1.100000 Total energy: -889.854612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.854612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.411982 (E_RNA) where: Base-Base interactions energy: -601.504 where: short stacking energy: -250.874 Base-Backbone interact. energy: -0.726 local terms energy: -288.182689 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -78.705 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -868.998122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.998122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.102553 (E_RNA) where: Base-Base interactions energy: -600.684 where: short stacking energy: -256.839 Base-Backbone interact. energy: -4.321 local terms energy: -266.097879 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -880.952528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.952528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.682944 (E_RNA) where: Base-Base interactions energy: -614.398 where: short stacking energy: -262.006 Base-Backbone interact. energy: -1.409 local terms energy: -266.875674 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -74.942 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -843.118035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.118035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.921209 (E_RNA) where: Base-Base interactions energy: -584.058 where: short stacking energy: -231.637 Base-Backbone interact. energy: -0.760 local terms energy: -261.104153 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -829.973714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.973714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.386815 (E_RNA) where: Base-Base interactions energy: -571.570 where: short stacking energy: -255.219 Base-Backbone interact. energy: -1.130 local terms energy: -258.686518 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -76.299 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -794.184995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.184995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.292292 (E_RNA) where: Base-Base interactions energy: -552.740 where: short stacking energy: -225.286 Base-Backbone interact. energy: -1.983 local terms energy: -241.569063 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1097.471893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.471893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.102118 (E_RNA) where: Base-Base interactions energy: -769.581 where: short stacking energy: -325.939 Base-Backbone interact. energy: -1.127 local terms energy: -327.394709 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -100.920 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1037.842251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.842251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.436118 (E_RNA) where: Base-Base interactions energy: -720.962 where: short stacking energy: -303.057 Base-Backbone interact. energy: -2.322 local terms energy: -315.152565 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -87.104 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1065.762727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.762727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.682448 (E_RNA) where: Base-Base interactions energy: -746.371 where: short stacking energy: -315.487 Base-Backbone interact. energy: -1.846 local terms energy: -318.465618 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1005.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.069274 (E_RNA) where: Base-Base interactions energy: -706.185 where: short stacking energy: -311.104 Base-Backbone interact. energy: -0.962 local terms energy: -298.922462 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -92.568 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -938.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.852647 (E_RNA) where: Base-Base interactions energy: -651.797 where: short stacking energy: -282.122 Base-Backbone interact. energy: 2.282 local terms energy: -289.337508 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -44.847 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -881.745448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.745448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.739400 (E_RNA) where: Base-Base interactions energy: -604.564 where: short stacking energy: -271.017 Base-Backbone interact. energy: -2.554 local terms energy: -275.621484 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -71.874 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -918.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.479103 (E_RNA) where: Base-Base interactions energy: -658.534 where: short stacking energy: -281.284 Base-Backbone interact. energy: -0.239 local terms energy: -260.706294 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -83.024 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -857.443799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.443799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.282753 (E_RNA) where: Base-Base interactions energy: -582.075 where: short stacking energy: -234.093 Base-Backbone interact. energy: 0.762 local terms energy: -276.970062 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -822.754232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.754232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.107880 (E_RNA) where: Base-Base interactions energy: -536.940 where: short stacking energy: -221.714 Base-Backbone interact. energy: 1.587 local terms energy: -288.754293 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -788.589981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.589981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.454307 (E_RNA) where: Base-Base interactions energy: -536.720 where: short stacking energy: -229.774 Base-Backbone interact. energy: -0.758 local terms energy: -252.975997 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -66.593 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1085.147445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.723337 (E_RNA) where: Base-Base interactions energy: -749.973 where: short stacking energy: -308.605 Base-Backbone interact. energy: -0.906 local terms energy: -334.844293 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -97.855 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1088.204420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.204420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.724302 (E_RNA) where: Base-Base interactions energy: -748.603 where: short stacking energy: -324.093 Base-Backbone interact. energy: -1.972 local terms energy: -338.148929 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -94.265 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1044.010565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.010565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.792552 (E_RNA) where: Base-Base interactions energy: -731.888 where: short stacking energy: -302.516 Base-Backbone interact. energy: 1.170 local terms energy: -314.074594 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -64.046 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1025.445629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.445629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.973837 (E_RNA) where: Base-Base interactions energy: -714.148 where: short stacking energy: -303.088 Base-Backbone interact. energy: -0.797 local terms energy: -311.028397 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -94.178 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -957.402259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.402259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.115172 (E_RNA) where: Base-Base interactions energy: -650.904 where: short stacking energy: -275.963 Base-Backbone interact. energy: -0.632 local terms energy: -306.579737 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -83.651 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -918.357656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.357656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.954808 (E_RNA) where: Base-Base interactions energy: -642.236 where: short stacking energy: -274.091 Base-Backbone interact. energy: -0.742 local terms energy: -277.976490 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -81.555 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -861.468939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.468939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.880106 (E_RNA) where: Base-Base interactions energy: -593.563 where: short stacking energy: -259.206 Base-Backbone interact. energy: -1.438 local terms energy: -267.879241 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -71.730 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -861.679516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.679516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.559719 (E_RNA) where: Base-Base interactions energy: -578.031 where: short stacking energy: -243.495 Base-Backbone interact. energy: -0.645 local terms energy: -283.883338 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -836.880200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.880200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.766760 (E_RNA) where: Base-Base interactions energy: -578.738 where: short stacking energy: -245.044 Base-Backbone interact. energy: -1.174 local terms energy: -257.854430 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -823.601206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.601206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.312795 (E_RNA) where: Base-Base interactions energy: -585.401 where: short stacking energy: -262.829 Base-Backbone interact. energy: 0.548 local terms energy: -241.459572 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -76.471 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1090.420753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.420753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.215995 (E_RNA) where: Base-Base interactions energy: -752.936 where: short stacking energy: -323.429 Base-Backbone interact. energy: -1.819 local terms energy: -336.461134 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -64.917 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -96.998 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1085.264548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.264548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.800024 (E_RNA) where: Base-Base interactions energy: -760.280 where: short stacking energy: -312.126 Base-Backbone interact. energy: -0.310 local terms energy: -325.210199 where: bonds (distance) C4'-P energy: -59.903 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -93.359 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1063.732957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.732957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.614543 (E_RNA) where: Base-Base interactions energy: -730.987 where: short stacking energy: -326.248 Base-Backbone interact. energy: -0.143 local terms energy: -333.484413 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -100.263 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1023.879473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.879473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.181353 (E_RNA) where: Base-Base interactions energy: -708.347 where: short stacking energy: -281.693 Base-Backbone interact. energy: -0.500 local terms energy: -315.334364 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -944.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.440028 (E_RNA) where: Base-Base interactions energy: -646.710 where: short stacking energy: -287.889 Base-Backbone interact. energy: -0.797 local terms energy: -297.933481 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -86.070 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -899.731761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.731761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.944336 (E_RNA) where: Base-Base interactions energy: -619.458 where: short stacking energy: -268.078 Base-Backbone interact. energy: -0.840 local terms energy: -282.646403 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -83.914 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -873.447613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.447613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.942317 (E_RNA) where: Base-Base interactions energy: -614.609 where: short stacking energy: -252.275 Base-Backbone interact. energy: -0.549 local terms energy: -259.784615 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -876.655682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.655682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.192465 (E_RNA) where: Base-Base interactions energy: -609.151 where: short stacking energy: -243.122 Base-Backbone interact. energy: -1.342 local terms energy: -267.699011 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -824.807788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.807788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.177421 (E_RNA) where: Base-Base interactions energy: -571.798 where: short stacking energy: -243.150 Base-Backbone interact. energy: -1.826 local terms energy: -252.552636 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -802.341331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.341331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.861519 (E_RNA) where: Base-Base interactions energy: -543.520 where: short stacking energy: -233.623 Base-Backbone interact. energy: -0.224 local terms energy: -260.117942 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1087.718849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.718849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.245080 (E_RNA) where: Base-Base interactions energy: -743.490 where: short stacking energy: -319.402 Base-Backbone interact. energy: -1.594 local terms energy: -343.160911 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -100.607 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1078.957135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.957135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.040098 (E_RNA) where: Base-Base interactions energy: -755.058 where: short stacking energy: -334.092 Base-Backbone interact. energy: -1.403 local terms energy: -323.579455 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -70.304 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -96.400 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1097.733749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.733749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.995229 (E_RNA) where: Base-Base interactions energy: -761.494 where: short stacking energy: -318.402 Base-Backbone interact. energy: -1.512 local terms energy: -335.988550 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -70.459 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -105.670 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1025.291204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.291204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.373572 (E_RNA) where: Base-Base interactions energy: -719.696 where: short stacking energy: -305.190 Base-Backbone interact. energy: 0.026 local terms energy: -306.704208 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -65.904 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -88.480 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -933.943768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.943768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.080293 (E_RNA) where: Base-Base interactions energy: -634.196 where: short stacking energy: -279.523 Base-Backbone interact. energy: -0.874 local terms energy: -300.010504 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -89.785 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -928.047320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.047320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.450385 (E_RNA) where: Base-Base interactions energy: -645.225 where: short stacking energy: -283.585 Base-Backbone interact. energy: -0.787 local terms energy: -284.438589 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -63.010 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -90.432 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -898.931027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.931027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.581725 (E_RNA) where: Base-Base interactions energy: -609.226 where: short stacking energy: -248.647 Base-Backbone interact. energy: -0.811 local terms energy: -290.544785 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -867.982718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.982718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.067729 (E_RNA) where: Base-Base interactions energy: -584.451 where: short stacking energy: -232.248 Base-Backbone interact. energy: -0.643 local terms energy: -284.973550 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -802.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.827704 (E_RNA) where: Base-Base interactions energy: -548.716 where: short stacking energy: -225.875 Base-Backbone interact. energy: 1.770 local terms energy: -255.882088 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -787.893987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.893987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.303328 (E_RNA) where: Base-Base interactions energy: -550.891 where: short stacking energy: -232.900 Base-Backbone interact. energy: -0.149 local terms energy: -238.263834 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -63.250 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1079.005363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.005363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.243414 (E_RNA) where: Base-Base interactions energy: -743.129 where: short stacking energy: -312.987 Base-Backbone interact. energy: -1.222 local terms energy: -334.891840 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -98.495 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1068.195282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.195282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.623165 (E_RNA) where: Base-Base interactions energy: -726.366 where: short stacking energy: -311.179 Base-Backbone interact. energy: -0.420 local terms energy: -341.836872 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -98.770 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1064.538516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.538516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.676411 (E_RNA) where: Base-Base interactions energy: -735.820 where: short stacking energy: -320.369 Base-Backbone interact. energy: -0.800 local terms energy: -329.056018 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -68.326 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -100.913 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1032.626125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.626125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.003717 (E_RNA) where: Base-Base interactions energy: -733.795 where: short stacking energy: -305.577 Base-Backbone interact. energy: -1.114 local terms energy: -298.094366 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -96.605 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -929.634957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.634957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.012891 (E_RNA) where: Base-Base interactions energy: -633.240 where: short stacking energy: -276.251 Base-Backbone interact. energy: 1.071 local terms energy: -298.843464 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -79.958 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -971.090478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.090478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.576363 (E_RNA) where: Base-Base interactions energy: -674.435 where: short stacking energy: -280.769 Base-Backbone interact. energy: -1.341 local terms energy: -295.799964 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -90.108 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -906.687362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.687362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.521953 (E_RNA) where: Base-Base interactions energy: -633.188 where: short stacking energy: -269.851 Base-Backbone interact. energy: -0.407 local terms energy: -273.926872 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -907.268140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.268140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.859662 (E_RNA) where: Base-Base interactions energy: -637.105 where: short stacking energy: -284.119 Base-Backbone interact. energy: -0.629 local terms energy: -270.125102 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -80.651 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -820.315375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.315375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.528111 (E_RNA) where: Base-Base interactions energy: -558.665 where: short stacking energy: -232.609 Base-Backbone interact. energy: -0.679 local terms energy: -264.183742 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -66.556 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -781.599225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.599225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.524897 (E_RNA) where: Base-Base interactions energy: -535.393 where: short stacking energy: -233.259 Base-Backbone interact. energy: -0.685 local terms energy: -246.446963 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1098.029240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.029240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.498855 (E_RNA) where: Base-Base interactions energy: -764.174 where: short stacking energy: -330.099 Base-Backbone interact. energy: -0.960 local terms energy: -333.364879 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -96.239 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1097.496581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.496581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.502790 (E_RNA) where: Base-Base interactions energy: -765.048 where: short stacking energy: -327.569 Base-Backbone interact. energy: -0.399 local terms energy: -333.056063 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -104.899 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1056.224875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.737237 (E_RNA) where: Base-Base interactions energy: -730.359 where: short stacking energy: -314.452 Base-Backbone interact. energy: -1.695 local terms energy: -324.683544 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -102.955 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1029.150188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.150188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.084651 (E_RNA) where: Base-Base interactions energy: -731.279 where: short stacking energy: -301.553 Base-Backbone interact. energy: -0.565 local terms energy: -299.240709 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -930.343541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.343541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.502575 (E_RNA) where: Base-Base interactions energy: -636.737 where: short stacking energy: -280.114 Base-Backbone interact. energy: -1.018 local terms energy: -293.746871 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -80.926 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -960.525959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.525959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.763740 (E_RNA) where: Base-Base interactions energy: -679.890 where: short stacking energy: -272.231 Base-Backbone interact. energy: -1.315 local terms energy: -280.558646 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -85.983 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: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -876.246798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.246798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.258253 (E_RNA) where: Base-Base interactions energy: -607.305 where: short stacking energy: -265.732 Base-Backbone interact. energy: -0.475 local terms energy: -269.478727 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -869.988239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.988239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.846602 (E_RNA) where: Base-Base interactions energy: -588.536 where: short stacking energy: -252.228 Base-Backbone interact. energy: 0.770 local terms energy: -284.079787 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -811.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.851775 (E_RNA) where: Base-Base interactions energy: -542.164 where: short stacking energy: -240.432 Base-Backbone interact. energy: 3.913 local terms energy: -274.600277 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -71.493 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -777.500855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.500855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.453426 (E_RNA) where: Base-Base interactions energy: -534.606 where: short stacking energy: -221.369 Base-Backbone interact. energy: -0.527 local terms energy: -244.320153 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1112.711210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.711210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.106650 (E_RNA) where: Base-Base interactions energy: -773.763 where: short stacking energy: -330.913 Base-Backbone interact. energy: -0.320 local terms energy: -339.023421 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -53.146 tors. eta vs tors. theta energy: -104.101 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1089.820137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.820137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.987401 (E_RNA) where: Base-Base interactions energy: -764.400 where: short stacking energy: -324.266 Base-Backbone interact. energy: 1.005 local terms energy: -326.592689 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -98.923 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1060.228457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.228457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.131664 (E_RNA) where: Base-Base interactions energy: -732.461 where: short stacking energy: -316.972 Base-Backbone interact. energy: -0.169 local terms energy: -328.502196 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -100.133 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1004.155700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.155700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.614011 (E_RNA) where: Base-Base interactions energy: -702.671 where: short stacking energy: -281.473 Base-Backbone interact. energy: -1.067 local terms energy: -300.876491 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -46.186 tors. eta vs tors. theta energy: -81.823 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -998.815591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.815591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.694019 (E_RNA) where: Base-Base interactions energy: -701.058 where: short stacking energy: -287.527 Base-Backbone interact. energy: 1.222 local terms energy: -299.857856 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -91.414 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -894.731364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.731364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.300623 (E_RNA) where: Base-Base interactions energy: -624.473 where: short stacking energy: -263.102 Base-Backbone interact. energy: 4.076 local terms energy: -274.903981 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -865.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.782046 (E_RNA) where: Base-Base interactions energy: -602.551 where: short stacking energy: -254.832 Base-Backbone interact. energy: -0.614 local terms energy: -263.617974 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -79.635 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -884.167614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.167614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.625081 (E_RNA) where: Base-Base interactions energy: -612.854 where: short stacking energy: -262.659 Base-Backbone interact. energy: 1.075 local terms energy: -273.846257 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -74.470 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -808.332418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.332418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.942914 (E_RNA) where: Base-Base interactions energy: -559.575 where: short stacking energy: -234.443 Base-Backbone interact. energy: -0.401 local terms energy: -251.966864 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -65.585 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -827.941726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.941726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.338818 (E_RNA) where: Base-Base interactions energy: -561.506 where: short stacking energy: -248.927 Base-Backbone interact. energy: -1.575 local terms energy: -267.257757 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -77.845 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: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1085.003417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.003417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.421603 (E_RNA) where: Base-Base interactions energy: -749.769 where: short stacking energy: -309.672 Base-Backbone interact. energy: -0.583 local terms energy: -335.070012 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -98.291 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1071.821784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.821784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.323980 (E_RNA) where: Base-Base interactions energy: -743.672 where: short stacking energy: -320.890 Base-Backbone interact. energy: -1.799 local terms energy: -326.853473 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -100.839 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1067.573848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.573848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.525408 (E_RNA) where: Base-Base interactions energy: -743.725 where: short stacking energy: -316.420 Base-Backbone interact. energy: -0.394 local terms energy: -324.407202 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -100.268 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1017.046632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.046632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.052943 (E_RNA) where: Base-Base interactions energy: -709.035 where: short stacking energy: -291.111 Base-Backbone interact. energy: -1.722 local terms energy: -307.295605 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -67.352 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -91.492 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -991.330048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.330048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.013473 (E_RNA) where: Base-Base interactions energy: -689.851 where: short stacking energy: -275.151 Base-Backbone interact. energy: -1.952 local terms energy: -300.210442 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -911.161836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.161836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.954918 (E_RNA) where: Base-Base interactions energy: -616.982 where: short stacking energy: -270.240 Base-Backbone interact. energy: 0.219 local terms energy: -295.192106 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -83.796 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -850.560165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.560165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.329245 (E_RNA) where: Base-Base interactions energy: -581.325 where: short stacking energy: -243.615 Base-Backbone interact. energy: -1.518 local terms energy: -270.486102 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -71.567 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -873.869082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.869082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.953406 (E_RNA) where: Base-Base interactions energy: -616.524 where: short stacking energy: -263.412 Base-Backbone interact. energy: 1.905 local terms energy: -260.334935 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -78.291 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -806.114158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.114158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.196810 (E_RNA) where: Base-Base interactions energy: -550.139 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.826 local terms energy: -257.231400 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -816.585219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.585219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.232573 (E_RNA) where: Base-Base interactions energy: -584.362 where: short stacking energy: -243.567 Base-Backbone interact. energy: -0.657 local terms energy: -232.214298 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1118.605699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.605699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.931038 (E_RNA) where: Base-Base interactions energy: -782.838 where: short stacking energy: -346.519 Base-Backbone interact. energy: -0.991 local terms energy: -335.102287 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -101.043 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1071.716761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.716761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.665996 (E_RNA) where: Base-Base interactions energy: -746.211 where: short stacking energy: -326.823 Base-Backbone interact. energy: -1.938 local terms energy: -327.516306 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -102.998 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1054.216201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.216201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.906203 (E_RNA) where: Base-Base interactions energy: -735.234 where: short stacking energy: -318.942 Base-Backbone interact. energy: -1.669 local terms energy: -318.003678 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -96.530 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1034.113761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.113761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.737053 (E_RNA) where: Base-Base interactions energy: -703.906 where: short stacking energy: -290.890 Base-Backbone interact. energy: 0.405 local terms energy: -332.235995 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -100.106 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1030.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.598485 (E_RNA) where: Base-Base interactions energy: -718.682 where: short stacking energy: -297.146 Base-Backbone interact. energy: -1.825 local terms energy: -311.091369 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -88.684 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -894.576133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.576133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.427424 (E_RNA) where: Base-Base interactions energy: -604.678 where: short stacking energy: -249.294 Base-Backbone interact. energy: -0.705 local terms energy: -290.045136 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -77.503 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -858.122311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.122311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.435996 (E_RNA) where: Base-Base interactions energy: -590.077 where: short stacking energy: -248.283 Base-Backbone interact. energy: 1.868 local terms energy: -271.226805 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -70.694 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -877.274890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.274890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.996850 (E_RNA) where: Base-Base interactions energy: -627.327 where: short stacking energy: -259.262 Base-Backbone interact. energy: 0.566 local terms energy: -251.235655 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -818.807266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.807266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.223348 (E_RNA) where: Base-Base interactions energy: -553.864 where: short stacking energy: -232.876 Base-Backbone interact. energy: -0.513 local terms energy: -265.846770 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -65.346 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -798.638977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.638977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.728329 (E_RNA) where: Base-Base interactions energy: -563.459 where: short stacking energy: -233.689 Base-Backbone interact. energy: -1.582 local terms energy: -235.687859 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1097.429798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.429798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.811281 (E_RNA) where: Base-Base interactions energy: -744.674 where: short stacking energy: -330.564 Base-Backbone interact. energy: -0.540 local terms energy: -352.597161 where: bonds (distance) C4'-P energy: -65.659 bonds (distance) P-C4' energy: -69.707 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -97.945 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1080.497893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.497893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.741930 (E_RNA) where: Base-Base interactions energy: -738.320 where: short stacking energy: -313.515 Base-Backbone interact. energy: -0.951 local terms energy: -344.471096 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -71.225 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -100.336 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1055.784533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.784533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.453745 (E_RNA) where: Base-Base interactions energy: -747.081 where: short stacking energy: -317.658 Base-Backbone interact. energy: -0.344 local terms energy: -309.029206 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -93.121 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1038.051996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.051996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.683345 (E_RNA) where: Base-Base interactions energy: -702.337 where: short stacking energy: -292.127 Base-Backbone interact. energy: -1.113 local terms energy: -335.233950 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -102.007 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -984.691684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.086510 (E_RNA) where: Base-Base interactions energy: -689.102 where: short stacking energy: -285.912 Base-Backbone interact. energy: -0.428 local terms energy: -295.557147 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -91.273 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -900.745955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.745955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.891687 (E_RNA) where: Base-Base interactions energy: -627.811 where: short stacking energy: -264.347 Base-Backbone interact. energy: 1.994 local terms energy: -276.074180 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -77.331 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -878.954397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.954397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.990961 (E_RNA) where: Base-Base interactions energy: -587.413 where: short stacking energy: -251.801 Base-Backbone interact. energy: 0.343 local terms energy: -292.920354 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -78.344 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -901.735271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.735271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.704919 (E_RNA) where: Base-Base interactions energy: -627.395 where: short stacking energy: -267.319 Base-Backbone interact. energy: -1.264 local terms energy: -274.045276 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -75.663 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -815.520477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.520477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.032524 (E_RNA) where: Base-Base interactions energy: -541.525 where: short stacking energy: -236.316 Base-Backbone interact. energy: 0.351 local terms energy: -277.858695 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -74.992 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -780.583226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.583226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.925796 (E_RNA) where: Base-Base interactions energy: -551.847 where: short stacking energy: -223.822 Base-Backbone interact. energy: -1.112 local terms energy: -229.966162 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -65.045 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1064.660857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.660857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.171787 (E_RNA) where: Base-Base interactions energy: -726.425 where: short stacking energy: -312.580 Base-Backbone interact. energy: -0.922 local terms energy: -339.824939 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -96.590 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1084.147057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.147057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.574510 (E_RNA) where: Base-Base interactions energy: -753.829 where: short stacking energy: -330.709 Base-Backbone interact. energy: -0.932 local terms energy: -329.813813 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -99.423 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1073.129998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.129998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.551086 (E_RNA) where: Base-Base interactions energy: -741.328 where: short stacking energy: -323.849 Base-Backbone interact. energy: -0.244 local terms energy: -331.978970 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -65.962 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -102.207 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1001.027384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.027384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.760480 (E_RNA) where: Base-Base interactions energy: -688.892 where: short stacking energy: -304.701 Base-Backbone interact. energy: -0.165 local terms energy: -312.703628 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -95.377 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -991.041016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.041016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.967659 (E_RNA) where: Base-Base interactions energy: -687.162 where: short stacking energy: -288.380 Base-Backbone interact. energy: -0.852 local terms energy: -303.953364 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -83.757 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -903.533903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.533903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.224974 (E_RNA) where: Base-Base interactions energy: -625.984 where: short stacking energy: -260.386 Base-Backbone interact. energy: 0.194 local terms energy: -279.435164 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -884.918505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.918505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.247354 (E_RNA) where: Base-Base interactions energy: -608.688 where: short stacking energy: -254.332 Base-Backbone interact. energy: -0.769 local terms energy: -277.790382 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -857.165527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.165527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.756420 (E_RNA) where: Base-Base interactions energy: -582.911 where: short stacking energy: -245.754 Base-Backbone interact. energy: -1.819 local terms energy: -273.026570 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -802.965135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.965135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.593767 (E_RNA) where: Base-Base interactions energy: -559.588 where: short stacking energy: -231.288 Base-Backbone interact. energy: -0.610 local terms energy: -245.395828 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -786.232414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.232414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.071426 (E_RNA) where: Base-Base interactions energy: -542.617 where: short stacking energy: -237.064 Base-Backbone interact. energy: -0.256 local terms energy: -245.198863 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1107.794264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.794264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.494955 (E_RNA) where: Base-Base interactions energy: -758.969 where: short stacking energy: -334.374 Base-Backbone interact. energy: -1.157 local terms energy: -348.369547 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -73.544 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -105.636 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1092.582295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.582295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.957644 (E_RNA) where: Base-Base interactions energy: -758.091 where: short stacking energy: -311.013 Base-Backbone interact. energy: -1.166 local terms energy: -333.700071 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -100.230 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1061.396597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.396597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.236028 (E_RNA) where: Base-Base interactions energy: -733.685 where: short stacking energy: -320.602 Base-Backbone interact. energy: -0.790 local terms energy: -327.760975 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -102.866 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1004.130620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.863959 (E_RNA) where: Base-Base interactions energy: -684.142 where: short stacking energy: -287.933 Base-Backbone interact. energy: 2.116 local terms energy: -322.838061 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -68.093 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -986.535801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.535801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.220462 (E_RNA) where: Base-Base interactions energy: -682.365 where: short stacking energy: -298.228 Base-Backbone interact. energy: -0.512 local terms energy: -305.343665 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -89.891 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -911.328371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.328371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.522561 (E_RNA) where: Base-Base interactions energy: -629.771 where: short stacking energy: -264.666 Base-Backbone interact. energy: -0.645 local terms energy: -282.106387 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -872.063886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.063886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.120760 (E_RNA) where: Base-Base interactions energy: -616.907 where: short stacking energy: -249.310 Base-Backbone interact. energy: 0.863 local terms energy: -257.076939 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -842.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.361635 (E_RNA) where: Base-Base interactions energy: -577.880 where: short stacking energy: -235.032 Base-Backbone interact. energy: -1.025 local terms energy: -264.457351 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -76.415 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -819.995759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.995759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.867685 (E_RNA) where: Base-Base interactions energy: -569.526 where: short stacking energy: -235.788 Base-Backbone interact. energy: -1.441 local terms energy: -250.900125 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -785.966403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.779679 (E_RNA) where: Base-Base interactions energy: -529.172 where: short stacking energy: -220.842 Base-Backbone interact. energy: -1.357 local terms energy: -256.250639 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -67.390 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1106.461100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.461100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.808640 (E_RNA) where: Base-Base interactions energy: -747.240 where: short stacking energy: -321.673 Base-Backbone interact. energy: -0.014 local terms energy: -359.554902 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -70.919 flat angles P-C4'-P energy: -58.349 tors. eta vs tors. theta energy: -105.720 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1081.375573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.375573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.523343 (E_RNA) where: Base-Base interactions energy: -762.816 where: short stacking energy: -330.637 Base-Backbone interact. energy: 2.195 local terms energy: -321.902418 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -98.504 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1041.209943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.209943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.449750 (E_RNA) where: Base-Base interactions energy: -733.866 where: short stacking energy: -322.092 Base-Backbone interact. energy: -0.393 local terms energy: -308.191411 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -99.781 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1009.761441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.761441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.290157 (E_RNA) where: Base-Base interactions energy: -703.495 where: short stacking energy: -299.853 Base-Backbone interact. energy: -1.358 local terms energy: -306.437256 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -983.420025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.420025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.877466 (E_RNA) where: Base-Base interactions energy: -682.233 where: short stacking energy: -303.094 Base-Backbone interact. energy: -1.300 local terms energy: -300.344314 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -899.292534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.292534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.529815 (E_RNA) where: Base-Base interactions energy: -616.446 where: short stacking energy: -267.512 Base-Backbone interact. energy: -2.041 local terms energy: -282.042925 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -873.537255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.537255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.058604 (E_RNA) where: Base-Base interactions energy: -597.449 where: short stacking energy: -241.493 Base-Backbone interact. energy: -1.092 local terms energy: -276.517166 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -69.546 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -836.630797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.630797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.176087 (E_RNA) where: Base-Base interactions energy: -573.826 where: short stacking energy: -238.814 Base-Backbone interact. energy: -0.704 local terms energy: -262.646810 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -826.161485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.161485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.191699 (E_RNA) where: Base-Base interactions energy: -586.521 where: short stacking energy: -240.322 Base-Backbone interact. energy: 1.271 local terms energy: -241.941398 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -817.396996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.181471 (E_RNA) where: Base-Base interactions energy: -561.885 where: short stacking energy: -244.070 Base-Backbone interact. energy: -0.162 local terms energy: -257.133752 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1084.978364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.504541 (E_RNA) where: Base-Base interactions energy: -746.781 where: short stacking energy: -321.991 Base-Backbone interact. energy: -0.842 local terms energy: -337.880673 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -97.919 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1079.034441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.034441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.631840 (E_RNA) where: Base-Base interactions energy: -763.709 where: short stacking energy: -325.896 Base-Backbone interact. energy: -1.125 local terms energy: -314.798344 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -99.169 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1033.183777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.183777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.801453 (E_RNA) where: Base-Base interactions energy: -711.198 where: short stacking energy: -318.091 Base-Backbone interact. energy: -0.525 local terms energy: -322.078846 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -94.134 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1000.172921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.172921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.959308 (E_RNA) where: Base-Base interactions energy: -703.037 where: short stacking energy: -293.080 Base-Backbone interact. energy: -0.898 local terms energy: -297.023703 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -984.671263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.671263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.455853 (E_RNA) where: Base-Base interactions energy: -671.066 where: short stacking energy: -291.351 Base-Backbone interact. energy: -1.621 local terms energy: -313.768834 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -95.319 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -891.308554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.308554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.287158 (E_RNA) where: Base-Base interactions energy: -608.226 where: short stacking energy: -262.838 Base-Backbone interact. energy: -0.995 local terms energy: -283.066466 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -75.246 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -885.371670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.371670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.546453 (E_RNA) where: Base-Base interactions energy: -613.076 where: short stacking energy: -263.351 Base-Backbone interact. energy: 0.403 local terms energy: -275.873230 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -77.243 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -869.672029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.672029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.671523 (E_RNA) where: Base-Base interactions energy: -615.315 where: short stacking energy: -257.341 Base-Backbone interact. energy: -0.523 local terms energy: -255.833211 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -827.076724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.076724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.866194 (E_RNA) where: Base-Base interactions energy: -566.829 where: short stacking energy: -234.069 Base-Backbone interact. energy: -0.162 local terms energy: -261.875976 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -787.296774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.296774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.742561 (E_RNA) where: Base-Base interactions energy: -555.616 where: short stacking energy: -231.143 Base-Backbone interact. energy: -1.617 local terms energy: -231.509637 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1102.202838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.202838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.223547 (E_RNA) where: Base-Base interactions energy: -764.010 where: short stacking energy: -320.948 Base-Backbone interact. energy: -0.751 local terms energy: -338.462817 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -106.072 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: 356 Temperature: 0.950000 Total energy: -1084.592532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.592532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.735597 (E_RNA) where: Base-Base interactions energy: -743.845 where: short stacking energy: -312.109 Base-Backbone interact. energy: -0.089 local terms energy: -341.801770 where: bonds (distance) C4'-P energy: -66.077 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -97.722 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1028.567659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.567659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.601107 (E_RNA) where: Base-Base interactions energy: -708.095 where: short stacking energy: -301.000 Base-Backbone interact. energy: -0.627 local terms energy: -320.878987 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -96.749 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1018.648775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.648775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.586768 (E_RNA) where: Base-Base interactions energy: -689.629 where: short stacking energy: -297.233 Base-Backbone interact. energy: -0.379 local terms energy: -330.578479 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -98.239 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -985.670443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.670443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.649652 (E_RNA) where: Base-Base interactions energy: -681.011 where: short stacking energy: -292.573 Base-Backbone interact. energy: -0.795 local terms energy: -304.843935 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -96.517 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -887.861205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.861205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.005403 (E_RNA) where: Base-Base interactions energy: -597.071 where: short stacking energy: -258.961 Base-Backbone interact. energy: 1.982 local terms energy: -293.916704 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -81.280 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -893.161862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.161862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.529502 (E_RNA) where: Base-Base interactions energy: -615.760 where: short stacking energy: -250.129 Base-Backbone interact. energy: -1.345 local terms energy: -277.423921 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -874.980000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.980000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.212637 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -261.403 Base-Backbone interact. energy: -1.819 local terms energy: -277.988534 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -83.651 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: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -788.589129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.589129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.989094 (E_RNA) where: Base-Base interactions energy: -531.790 where: short stacking energy: -228.892 Base-Backbone interact. energy: -0.017 local terms energy: -258.181678 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -841.932326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.932326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.963529 (E_RNA) where: Base-Base interactions energy: -592.654 where: short stacking energy: -258.782 Base-Backbone interact. energy: -0.307 local terms energy: -250.002616 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1090.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.962847 (E_RNA) where: Base-Base interactions energy: -752.758 where: short stacking energy: -311.277 Base-Backbone interact. energy: -0.065 local terms energy: -338.139928 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -71.836 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -103.886 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1052.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.796241 (E_RNA) where: Base-Base interactions energy: -714.553 where: short stacking energy: -310.668 Base-Backbone interact. energy: -1.811 local terms energy: -336.432517 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -98.111 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1042.017166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.017166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.933835 (E_RNA) where: Base-Base interactions energy: -722.357 where: short stacking energy: -300.616 Base-Backbone interact. energy: -2.422 local terms energy: -318.155400 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -94.350 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1003.369255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.369255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.315021 (E_RNA) where: Base-Base interactions energy: -699.768 where: short stacking energy: -294.505 Base-Backbone interact. energy: -0.807 local terms energy: -303.740088 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -93.551 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -983.477587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.477587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.713957 (E_RNA) where: Base-Base interactions energy: -683.115 where: short stacking energy: -271.073 Base-Backbone interact. energy: -2.177 local terms energy: -301.421630 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -937.746615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.746615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.134582 (E_RNA) where: Base-Base interactions energy: -646.560 where: short stacking energy: -255.666 Base-Backbone interact. energy: -3.469 local terms energy: -288.106369 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -878.265161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.265161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.398265 (E_RNA) where: Base-Base interactions energy: -617.743 where: short stacking energy: -281.875 Base-Backbone interact. energy: -0.794 local terms energy: -260.861160 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -88.384 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -889.127842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.127842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.597864 (E_RNA) where: Base-Base interactions energy: -614.082 where: short stacking energy: -271.376 Base-Backbone interact. energy: -1.148 local terms energy: -275.368763 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -76.341 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -773.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.226649 (E_RNA) where: Base-Base interactions energy: -532.313 where: short stacking energy: -226.139 Base-Backbone interact. energy: -0.556 local terms energy: -243.357818 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -824.730635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.730635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.542490 (E_RNA) where: Base-Base interactions energy: -563.111 where: short stacking energy: -238.006 Base-Backbone interact. energy: -1.419 local terms energy: -262.012888 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1092.868954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.868954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.556829 (E_RNA) where: Base-Base interactions energy: -754.565 where: short stacking energy: -333.769 Base-Backbone interact. energy: -0.917 local terms energy: -338.074171 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -100.829 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1072.314127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.314127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.087780 (E_RNA) where: Base-Base interactions energy: -733.459 where: short stacking energy: -317.661 Base-Backbone interact. energy: -0.754 local terms energy: -338.874250 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1042.158114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.158114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.951661 (E_RNA) where: Base-Base interactions energy: -744.631 where: short stacking energy: -322.034 Base-Backbone interact. energy: -0.833 local terms energy: -297.487476 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -95.671 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -996.853072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.853072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.129425 (E_RNA) where: Base-Base interactions energy: -683.066 where: short stacking energy: -290.630 Base-Backbone interact. energy: 1.135 local terms energy: -315.198161 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -66.078 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -95.424 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -961.361573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.361573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.368729 (E_RNA) where: Base-Base interactions energy: -654.440 where: short stacking energy: -281.333 Base-Backbone interact. energy: 0.472 local terms energy: -308.400533 where: bonds (distance) C4'-P energy: -59.980 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -83.463 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -904.038167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.038167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.592466 (E_RNA) where: Base-Base interactions energy: -621.569 where: short stacking energy: -281.969 Base-Backbone interact. energy: -0.832 local terms energy: -284.192112 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -88.170 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -889.357828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.357828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.305468 (E_RNA) where: Base-Base interactions energy: -618.041 where: short stacking energy: -264.502 Base-Backbone interact. energy: -0.754 local terms energy: -271.510380 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -77.413 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -865.153935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.153935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.084070 (E_RNA) where: Base-Base interactions energy: -598.098 where: short stacking energy: -251.894 Base-Backbone interact. energy: -1.555 local terms energy: -266.431194 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -890.931120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.931120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.256132 (E_RNA) where: Base-Base interactions energy: -607.890 where: short stacking energy: -274.947 Base-Backbone interact. energy: -2.730 local terms energy: -281.636264 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -85.463 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -769.854876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.854876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.360922 (E_RNA) where: Base-Base interactions energy: -525.802 where: short stacking energy: -226.265 Base-Backbone interact. energy: -0.517 local terms energy: -246.042033 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1099.056100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.056100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.456185 (E_RNA) where: Base-Base interactions energy: -768.876 where: short stacking energy: -338.658 Base-Backbone interact. energy: -0.322 local terms energy: -330.257947 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -102.009 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1072.908490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.908490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.258587 (E_RNA) where: Base-Base interactions energy: -737.040 where: short stacking energy: -322.403 Base-Backbone interact. energy: -0.014 local terms energy: -336.204581 where: bonds (distance) C4'-P energy: -61.725 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -101.020 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1047.163911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.163911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.112072 (E_RNA) where: Base-Base interactions energy: -729.857 where: short stacking energy: -304.986 Base-Backbone interact. energy: -0.937 local terms energy: -317.317478 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -101.549 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1006.157795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.157795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.519571 (E_RNA) where: Base-Base interactions energy: -684.284 where: short stacking energy: -294.260 Base-Backbone interact. energy: -0.849 local terms energy: -321.386828 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -51.096 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -938.286088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.286088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.180747 (E_RNA) where: Base-Base interactions energy: -652.597 where: short stacking energy: -277.980 Base-Backbone interact. energy: -0.585 local terms energy: -285.998998 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -88.546 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -922.080736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.080736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.334965 (E_RNA) where: Base-Base interactions energy: -614.839 where: short stacking energy: -260.126 Base-Backbone interact. energy: -2.828 local terms energy: -305.667774 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -85.876 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -897.820731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.820731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.970613 (E_RNA) where: Base-Base interactions energy: -618.087 where: short stacking energy: -277.865 Base-Backbone interact. energy: 0.014 local terms energy: -280.897632 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -92.327 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -862.542088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.542088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.172782 (E_RNA) where: Base-Base interactions energy: -593.741 where: short stacking energy: -255.449 Base-Backbone interact. energy: 0.536 local terms energy: -270.967300 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -878.769953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.769953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.323451 (E_RNA) where: Base-Base interactions energy: -607.004 where: short stacking energy: -264.367 Base-Backbone interact. energy: 0.488 local terms energy: -273.807198 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -78.267 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -785.495810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.495810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.083107 (E_RNA) where: Base-Base interactions energy: -544.137 where: short stacking energy: -227.703 Base-Backbone interact. energy: -2.126 local terms energy: -240.820577 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1094.313984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.313984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.606139 (E_RNA) where: Base-Base interactions energy: -757.198 where: short stacking energy: -332.953 Base-Backbone interact. energy: -0.031 local terms energy: -337.376885 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -99.464 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1075.075869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.075869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.902635 (E_RNA) where: Base-Base interactions energy: -748.305 where: short stacking energy: -323.129 Base-Backbone interact. energy: -0.085 local terms energy: -327.512362 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -103.096 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1046.832661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.832661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.533456 (E_RNA) where: Base-Base interactions energy: -712.457 where: short stacking energy: -308.192 Base-Backbone interact. energy: -0.755 local terms energy: -334.321393 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -97.832 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -995.811084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.811084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.056084 (E_RNA) where: Base-Base interactions energy: -693.462 where: short stacking energy: -287.405 Base-Backbone interact. energy: -0.944 local terms energy: -302.650031 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -69.293 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -88.064 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -936.952382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.952382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.634611 (E_RNA) where: Base-Base interactions energy: -639.861 where: short stacking energy: -273.263 Base-Backbone interact. energy: 1.045 local terms energy: -299.818810 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -895.520934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.520934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.696785 (E_RNA) where: Base-Base interactions energy: -616.287 where: short stacking energy: -274.948 Base-Backbone interact. energy: -0.972 local terms energy: -279.437673 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -79.871 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -878.437763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.437763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.299296 (E_RNA) where: Base-Base interactions energy: -604.410 where: short stacking energy: -266.585 Base-Backbone interact. energy: -0.215 local terms energy: -275.673850 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -900.760003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.760003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.762814 (E_RNA) where: Base-Base interactions energy: -617.226 where: short stacking energy: -269.385 Base-Backbone interact. energy: -1.285 local terms energy: -283.252682 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -841.433128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.433128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.335512 (E_RNA) where: Base-Base interactions energy: -575.245 where: short stacking energy: -248.612 Base-Backbone interact. energy: -0.570 local terms energy: -266.520526 where: bonds (distance) C4'-P energy: -59.943 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -765.344618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.344618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.169274 (E_RNA) where: Base-Base interactions energy: -518.852 where: short stacking energy: -215.925 Base-Backbone interact. energy: -1.171 local terms energy: -250.146226 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1095.837462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.837462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.204887 (E_RNA) where: Base-Base interactions energy: -751.577 where: short stacking energy: -324.945 Base-Backbone interact. energy: -0.919 local terms energy: -343.709034 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -102.286 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1087.764972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.764972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.610229 (E_RNA) where: Base-Base interactions energy: -731.710 where: short stacking energy: -320.108 Base-Backbone interact. energy: -1.133 local terms energy: -355.767474 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -104.028 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1046.562925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.562925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.970657 (E_RNA) where: Base-Base interactions energy: -704.547 where: short stacking energy: -303.812 Base-Backbone interact. energy: -2.272 local terms energy: -340.151349 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -98.278 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -994.403026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.403026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.050463 (E_RNA) where: Base-Base interactions energy: -692.072 where: short stacking energy: -296.337 Base-Backbone interact. energy: -0.279 local terms energy: -304.698685 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -87.200 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -992.039093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.039093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.571186 (E_RNA) where: Base-Base interactions energy: -684.335 where: short stacking energy: -287.301 Base-Backbone interact. energy: -0.642 local terms energy: -307.594705 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -91.207 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -886.814864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.814864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.272088 (E_RNA) where: Base-Base interactions energy: -592.399 where: short stacking energy: -258.653 Base-Backbone interact. energy: -0.567 local terms energy: -296.305911 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -77.095 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -863.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.524783 (E_RNA) where: Base-Base interactions energy: -594.910 where: short stacking energy: -243.996 Base-Backbone interact. energy: 4.775 local terms energy: -275.390221 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -833.440518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.440518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.754525 (E_RNA) where: Base-Base interactions energy: -557.696 where: short stacking energy: -233.462 Base-Backbone interact. energy: -1.143 local terms energy: -277.915031 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -75.998 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -847.919435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.919435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.799599 (E_RNA) where: Base-Base interactions energy: -586.131 where: short stacking energy: -251.093 Base-Backbone interact. energy: -1.191 local terms energy: -261.477377 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -76.126 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -743.987652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.987652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.058259 (E_RNA) where: Base-Base interactions energy: -507.932 where: short stacking energy: -197.956 Base-Backbone interact. energy: -2.158 local terms energy: -236.968080 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1090.913256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.913256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.704977 (E_RNA) where: Base-Base interactions energy: -749.906 where: short stacking energy: -320.595 Base-Backbone interact. energy: -0.692 local terms energy: -341.107113 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1077.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.225680 (E_RNA) where: Base-Base interactions energy: -741.431 where: short stacking energy: -328.490 Base-Backbone interact. energy: -1.484 local terms energy: -335.311404 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -54.649 tors. eta vs tors. theta energy: -101.331 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1051.577900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.577900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.842788 (E_RNA) where: Base-Base interactions energy: -740.395 where: short stacking energy: -308.009 Base-Backbone interact. energy: -0.314 local terms energy: -312.133621 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -66.650 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -95.207 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -988.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.125636 (E_RNA) where: Base-Base interactions energy: -685.909 where: short stacking energy: -293.086 Base-Backbone interact. energy: -1.268 local terms energy: -301.948068 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -86.057 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: 362 Temperature: 1.100000 Total energy: -993.325711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.325711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.068698 (E_RNA) where: Base-Base interactions energy: -705.373 where: short stacking energy: -293.065 Base-Backbone interact. energy: -0.201 local terms energy: -289.494630 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -895.399642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.399642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.390022 (E_RNA) where: Base-Base interactions energy: -606.455 where: short stacking energy: -259.635 Base-Backbone interact. energy: -1.301 local terms energy: -288.633744 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -77.504 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -894.838819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.838819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.073406 (E_RNA) where: Base-Base interactions energy: -606.449 where: short stacking energy: -265.710 Base-Backbone interact. energy: -2.573 local terms energy: -287.051101 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -74.491 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -844.655065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.655065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.061492 (E_RNA) where: Base-Base interactions energy: -585.221 where: short stacking energy: -254.561 Base-Backbone interact. energy: -0.375 local terms energy: -260.465147 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -79.068 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -867.121738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.121738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.628048 (E_RNA) where: Base-Base interactions energy: -596.077 where: short stacking energy: -262.520 Base-Backbone interact. energy: -1.720 local terms energy: -270.830914 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -83.357 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -758.357625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.357625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.460935 (E_RNA) where: Base-Base interactions energy: -516.897 where: short stacking energy: -222.336 Base-Backbone interact. energy: -0.707 local terms energy: -242.856840 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1086.763382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.763382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.404056 (E_RNA) where: Base-Base interactions energy: -750.557 where: short stacking energy: -317.724 Base-Backbone interact. energy: -0.600 local terms energy: -336.247051 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -98.641 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1074.594179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.594179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.358139 (E_RNA) where: Base-Base interactions energy: -724.702 where: short stacking energy: -324.265 Base-Backbone interact. energy: -2.518 local terms energy: -348.137740 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -98.167 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1053.183417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.183417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.474078 (E_RNA) where: Base-Base interactions energy: -737.971 where: short stacking energy: -303.417 Base-Backbone interact. energy: -1.650 local terms energy: -314.852617 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -96.064 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -997.635831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.635831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.535025 (E_RNA) where: Base-Base interactions energy: -690.692 where: short stacking energy: -278.993 Base-Backbone interact. energy: 0.714 local terms energy: -308.557369 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -92.149 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -993.341348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.341348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.094481 (E_RNA) where: Base-Base interactions energy: -696.616 where: short stacking energy: -294.996 Base-Backbone interact. energy: -0.764 local terms energy: -296.713779 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -91.968 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -902.084193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.084193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.602344 (E_RNA) where: Base-Base interactions energy: -619.260 where: short stacking energy: -245.075 Base-Backbone interact. energy: -0.935 local terms energy: -282.408061 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -858.839391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.839391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.097289 (E_RNA) where: Base-Base interactions energy: -579.185 where: short stacking energy: -252.274 Base-Backbone interact. energy: -1.288 local terms energy: -279.624568 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -826.781173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.781173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.544340 (E_RNA) where: Base-Base interactions energy: -552.520 where: short stacking energy: -240.271 Base-Backbone interact. energy: 1.205 local terms energy: -276.229404 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -65.561 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -837.390332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.390332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.253124 (E_RNA) where: Base-Base interactions energy: -563.523 where: short stacking energy: -244.414 Base-Backbone interact. energy: -1.294 local terms energy: -274.436318 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -757.167322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.167322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.319829 (E_RNA) where: Base-Base interactions energy: -525.104 where: short stacking energy: -228.822 Base-Backbone interact. energy: -0.795 local terms energy: -232.420728 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1091.339203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.339203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.975479 (E_RNA) where: Base-Base interactions energy: -756.759 where: short stacking energy: -322.400 Base-Backbone interact. energy: -1.252 local terms energy: -333.964634 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -99.908 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1074.441993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.441993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.982929 (E_RNA) where: Base-Base interactions energy: -743.673 where: short stacking energy: -320.732 Base-Backbone interact. energy: -1.508 local terms energy: -329.801949 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -68.457 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -98.963 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1045.084132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.084132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.728602 (E_RNA) where: Base-Base interactions energy: -730.989 where: short stacking energy: -304.353 Base-Backbone interact. energy: -0.363 local terms energy: -314.376666 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -92.930 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -975.414142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.414142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.125067 (E_RNA) where: Base-Base interactions energy: -682.284 where: short stacking energy: -292.844 Base-Backbone interact. energy: 1.301 local terms energy: -295.142398 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -93.665 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1012.702110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.702110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.000772 (E_RNA) where: Base-Base interactions energy: -700.812 where: short stacking energy: -300.870 Base-Backbone interact. energy: 0.088 local terms energy: -313.276722 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -96.930 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -887.287540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.287540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.003497 (E_RNA) where: Base-Base interactions energy: -607.376 where: short stacking energy: -268.280 Base-Backbone interact. energy: -1.475 local terms energy: -280.152822 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -847.102399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.102399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.874402 (E_RNA) where: Base-Base interactions energy: -572.131 where: short stacking energy: -229.636 Base-Backbone interact. energy: -0.623 local terms energy: -275.120314 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -69.238 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -842.930890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.930890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.457931 (E_RNA) where: Base-Base interactions energy: -584.373 where: short stacking energy: -245.364 Base-Backbone interact. energy: -0.644 local terms energy: -259.440591 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -795.120967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.120967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.851532 (E_RNA) where: Base-Base interactions energy: -537.334 where: short stacking energy: -227.543 Base-Backbone interact. energy: -0.659 local terms energy: -260.858280 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -809.441560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.441560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.088236 (E_RNA) where: Base-Base interactions energy: -569.569 where: short stacking energy: -230.458 Base-Backbone interact. energy: -0.960 local terms energy: -239.558865 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1084.440412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.440412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.495430 (E_RNA) where: Base-Base interactions energy: -747.569 where: short stacking energy: -316.474 Base-Backbone interact. energy: -0.185 local terms energy: -337.741621 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -97.675 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1085.645449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.645449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.149243 (E_RNA) where: Base-Base interactions energy: -754.644 where: short stacking energy: -325.117 Base-Backbone interact. energy: -1.511 local terms energy: -329.994847 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -95.045 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1053.528185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.528185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.056357 (E_RNA) where: Base-Base interactions energy: -740.144 where: short stacking energy: -321.843 Base-Backbone interact. energy: 0.559 local terms energy: -314.472060 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -88.690 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1017.958667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.958667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.713427 (E_RNA) where: Base-Base interactions energy: -702.599 where: short stacking energy: -290.497 Base-Backbone interact. energy: -0.513 local terms energy: -315.601881 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -87.075 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -984.191027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.191027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.579409 (E_RNA) where: Base-Base interactions energy: -683.871 where: short stacking energy: -289.039 Base-Backbone interact. energy: -1.202 local terms energy: -300.506533 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -65.662 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -894.589187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.589187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.159250 (E_RNA) where: Base-Base interactions energy: -610.112 where: short stacking energy: -272.728 Base-Backbone interact. energy: -0.297 local terms energy: -285.751017 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -79.895 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -863.862755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.862755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.451452 (E_RNA) where: Base-Base interactions energy: -600.470 where: short stacking energy: -254.797 Base-Backbone interact. energy: -1.078 local terms energy: -262.903867 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -861.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.576400 (E_RNA) where: Base-Base interactions energy: -596.130 where: short stacking energy: -264.919 Base-Backbone interact. energy: -0.709 local terms energy: -266.737470 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -791.962560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.962560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.194860 (E_RNA) where: Base-Base interactions energy: -540.175 where: short stacking energy: -228.078 Base-Backbone interact. energy: -1.559 local terms energy: -251.460898 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -825.047846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.047846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.599809 (E_RNA) where: Base-Base interactions energy: -576.544 where: short stacking energy: -245.687 Base-Backbone interact. energy: -0.295 local terms energy: -250.761122 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -76.302 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1087.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.009043 (E_RNA) where: Base-Base interactions energy: -751.894 where: short stacking energy: -329.915 Base-Backbone interact. energy: -1.151 local terms energy: -334.964581 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -104.835 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1068.007385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.007385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.885368 (E_RNA) where: Base-Base interactions energy: -739.736 where: short stacking energy: -317.091 Base-Backbone interact. energy: -1.843 local terms energy: -327.306504 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -98.277 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1037.792215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.792215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.726226 (E_RNA) where: Base-Base interactions energy: -729.266 where: short stacking energy: -306.523 Base-Backbone interact. energy: -0.907 local terms energy: -309.553626 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -93.504 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1035.678781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.678781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.262529 (E_RNA) where: Base-Base interactions energy: -732.048 where: short stacking energy: -305.218 Base-Backbone interact. energy: -0.129 local terms energy: -304.085261 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -88.882 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -954.459666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.459666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.407693 (E_RNA) where: Base-Base interactions energy: -652.526 where: short stacking energy: -283.661 Base-Backbone interact. energy: 0.001 local terms energy: -302.882306 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -81.926 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -888.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.996433 (E_RNA) where: Base-Base interactions energy: -596.281 where: short stacking energy: -262.583 Base-Backbone interact. energy: -0.922 local terms energy: -291.793344 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -78.786 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -855.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.768308 (E_RNA) where: Base-Base interactions energy: -592.173 where: short stacking energy: -265.867 Base-Backbone interact. energy: -0.887 local terms energy: -264.707843 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -875.277400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.277400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.053869 (E_RNA) where: Base-Base interactions energy: -623.054 where: short stacking energy: -279.848 Base-Backbone interact. energy: -0.637 local terms energy: -253.362806 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -82.381 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -867.013059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.013059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.863651 (E_RNA) where: Base-Base interactions energy: -601.516 where: short stacking energy: -268.971 Base-Backbone interact. energy: 0.256 local terms energy: -266.603291 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -82.778 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -786.409419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.409419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.046657 (E_RNA) where: Base-Base interactions energy: -555.612 where: short stacking energy: -232.533 Base-Backbone interact. energy: -2.431 local terms energy: -230.003022 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1084.985037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.985037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.478322 (E_RNA) where: Base-Base interactions energy: -739.644 where: short stacking energy: -315.441 Base-Backbone interact. energy: -0.774 local terms energy: -345.060517 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -103.808 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1068.097534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.097534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.870309 (E_RNA) where: Base-Base interactions energy: -752.851 where: short stacking energy: -318.282 Base-Backbone interact. energy: -0.492 local terms energy: -315.527817 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -97.763 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: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1054.023142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.023142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.634863 (E_RNA) where: Base-Base interactions energy: -742.815 where: short stacking energy: -321.752 Base-Backbone interact. energy: -0.290 local terms energy: -311.528947 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -101.459 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1041.220470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.220470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.355119 (E_RNA) where: Base-Base interactions energy: -728.835 where: short stacking energy: -309.573 Base-Backbone interact. energy: -1.512 local terms energy: -312.008512 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -92.014 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: 367 Temperature: 1.100000 Total energy: -953.778094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.778094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.035442 (E_RNA) where: Base-Base interactions energy: -641.346 where: short stacking energy: -272.617 Base-Backbone interact. energy: -1.391 local terms energy: -312.299010 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -84.248 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: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -885.345779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.345779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.808244 (E_RNA) where: Base-Base interactions energy: -621.173 where: short stacking energy: -277.004 Base-Backbone interact. energy: -0.241 local terms energy: -265.393696 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -841.223926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.223926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.972962 (E_RNA) where: Base-Base interactions energy: -571.440 where: short stacking energy: -241.068 Base-Backbone interact. energy: -1.192 local terms energy: -269.340775 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -882.664193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.664193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.634539 (E_RNA) where: Base-Base interactions energy: -606.617 where: short stacking energy: -258.459 Base-Backbone interact. energy: -1.773 local terms energy: -275.244162 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -80.305 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -862.190545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.190545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.472128 (E_RNA) where: Base-Base interactions energy: -585.801 where: short stacking energy: -250.347 Base-Backbone interact. energy: -0.578 local terms energy: -278.092761 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -810.625355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.625355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.121119 (E_RNA) where: Base-Base interactions energy: -546.879 where: short stacking energy: -234.765 Base-Backbone interact. energy: -0.260 local terms energy: -268.982081 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1089.565155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.565155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.901410 (E_RNA) where: Base-Base interactions energy: -757.198 where: short stacking energy: -323.991 Base-Backbone interact. energy: -1.609 local terms energy: -331.094029 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -99.206 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1079.169084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.169084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.425202 (E_RNA) where: Base-Base interactions energy: -755.465 where: short stacking energy: -331.990 Base-Backbone interact. energy: -0.140 local terms energy: -324.819361 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -68.519 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -95.694 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: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1051.167300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.167300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.577019 (E_RNA) where: Base-Base interactions energy: -733.684 where: short stacking energy: -312.470 Base-Backbone interact. energy: 0.528 local terms energy: -319.421312 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -63.903 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -93.676 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1008.108703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.108703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.976556 (E_RNA) where: Base-Base interactions energy: -714.740 where: short stacking energy: -301.646 Base-Backbone interact. energy: -1.143 local terms energy: -293.093317 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -87.919 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -953.339120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.339120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.995764 (E_RNA) where: Base-Base interactions energy: -652.514 where: short stacking energy: -266.885 Base-Backbone interact. energy: -0.776 local terms energy: -300.706323 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -85.747 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -896.167997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.167997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.267153 (E_RNA) where: Base-Base interactions energy: -612.275 where: short stacking energy: -263.376 Base-Backbone interact. energy: 0.454 local terms energy: -286.446462 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -85.311 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -879.213303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.213303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.673077 (E_RNA) where: Base-Base interactions energy: -589.311 where: short stacking energy: -245.720 Base-Backbone interact. energy: -1.235 local terms energy: -292.126987 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -75.661 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -73.765 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -827.004355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.004355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.051152 (E_RNA) where: Base-Base interactions energy: -565.442 where: short stacking energy: -233.553 Base-Backbone interact. energy: -0.577 local terms energy: -262.031446 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -822.417466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.417466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.772984 (E_RNA) where: Base-Base interactions energy: -547.252 where: short stacking energy: -219.180 Base-Backbone interact. energy: -0.593 local terms energy: -275.928563 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -72.629 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -814.983359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.983359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.366443 (E_RNA) where: Base-Base interactions energy: -534.603 where: short stacking energy: -224.501 Base-Backbone interact. energy: -0.458 local terms energy: -282.305929 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1097.774964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.774964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.649597 (E_RNA) where: Base-Base interactions energy: -771.348 where: short stacking energy: -333.229 Base-Backbone interact. energy: -0.328 local terms energy: -326.973142 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1072.585750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.585750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.098821 (E_RNA) where: Base-Base interactions energy: -738.080 where: short stacking energy: -318.354 Base-Backbone interact. energy: -0.838 local terms energy: -334.180983 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -98.479 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1058.903159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.903159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.433546 (E_RNA) where: Base-Base interactions energy: -727.483 where: short stacking energy: -299.428 Base-Backbone interact. energy: -1.302 local terms energy: -330.649217 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -54.427 tors. eta vs tors. theta energy: -96.125 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1009.510982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.510982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.847562 (E_RNA) where: Base-Base interactions energy: -687.911 where: short stacking energy: -310.394 Base-Backbone interact. energy: -1.000 local terms energy: -321.935894 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -44.709 tors. eta vs tors. theta energy: -95.722 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -997.632140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.632140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.903363 (E_RNA) where: Base-Base interactions energy: -688.810 where: short stacking energy: -298.425 Base-Backbone interact. energy: -0.627 local terms energy: -308.466036 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -914.124056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.124056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.386971 (E_RNA) where: Base-Base interactions energy: -622.791 where: short stacking energy: -281.776 Base-Backbone interact. energy: -0.823 local terms energy: -291.773664 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -83.703 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -878.173216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.173216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.056691 (E_RNA) where: Base-Base interactions energy: -596.929 where: short stacking energy: -262.403 Base-Backbone interact. energy: -0.711 local terms energy: -281.416165 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -840.867643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.867643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.836688 (E_RNA) where: Base-Base interactions energy: -581.020 where: short stacking energy: -244.281 Base-Backbone interact. energy: -1.334 local terms energy: -259.482586 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -71.544 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -851.977400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.977400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.487978 (E_RNA) where: Base-Base interactions energy: -601.651 where: short stacking energy: -261.111 Base-Backbone interact. energy: 2.462 local terms energy: -253.298708 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -76.873 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -809.827736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.827736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.862410 (E_RNA) where: Base-Base interactions energy: -581.421 where: short stacking energy: -248.279 Base-Backbone interact. energy: -1.143 local terms energy: -229.298646 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 2.035 (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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1102.721777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.721777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.471158 (E_RNA) where: Base-Base interactions energy: -779.574 where: short stacking energy: -330.243 Base-Backbone interact. energy: -0.599 local terms energy: -323.298381 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -100.164 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1065.387518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.387518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.679769 (E_RNA) where: Base-Base interactions energy: -726.479 where: short stacking energy: -311.450 Base-Backbone interact. energy: -0.490 local terms energy: -338.711067 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -54.400 tors. eta vs tors. theta energy: -98.089 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1052.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.064876 (E_RNA) where: Base-Base interactions energy: -722.254 where: short stacking energy: -307.736 Base-Backbone interact. energy: -1.497 local terms energy: -329.314275 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -93.881 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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1009.419744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.419744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.508431 (E_RNA) where: Base-Base interactions energy: -707.729 where: short stacking energy: -309.433 Base-Backbone interact. energy: -0.855 local terms energy: -301.924430 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -97.724 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -983.544477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.544477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.379983 (E_RNA) where: Base-Base interactions energy: -685.932 where: short stacking energy: -275.119 Base-Backbone interact. energy: -1.189 local terms energy: -297.259114 where: bonds (distance) C4'-P energy: -66.528 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -83.346 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -895.205988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.205988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.218047 (E_RNA) where: Base-Base interactions energy: -614.700 where: short stacking energy: -288.618 Base-Backbone interact. energy: -0.439 local terms energy: -282.079318 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -92.605 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -869.862350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.862350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.604854 (E_RNA) where: Base-Base interactions energy: -602.491 where: short stacking energy: -243.625 Base-Backbone interact. energy: 2.820 local terms energy: -271.933486 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -79.293 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -839.931506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.931506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.852069 (E_RNA) where: Base-Base interactions energy: -569.721 where: short stacking energy: -233.271 Base-Backbone interact. energy: 2.549 local terms energy: -273.680186 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -808.969556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.969556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.418591 (E_RNA) where: Base-Base interactions energy: -551.589 where: short stacking energy: -229.510 Base-Backbone interact. energy: -0.627 local terms energy: -260.202597 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -69.374 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -801.163272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.163272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.848306 (E_RNA) where: Base-Base interactions energy: -562.732 where: short stacking energy: -239.153 Base-Backbone interact. energy: -0.474 local terms energy: -239.642915 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -65.250 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1103.864996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.864996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.906445 (E_RNA) where: Base-Base interactions energy: -766.338 where: short stacking energy: -328.389 Base-Backbone interact. energy: -0.385 local terms energy: -338.183236 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -65.674 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -103.879 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: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1091.379651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.379651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.230125 (E_RNA) where: Base-Base interactions energy: -753.578 where: short stacking energy: -317.667 Base-Backbone interact. energy: -0.278 local terms energy: -338.373918 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -102.650 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1030.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.023156 (E_RNA) where: Base-Base interactions energy: -704.738 where: short stacking energy: -304.482 Base-Backbone interact. energy: -0.607 local terms energy: -325.677324 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -92.286 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1015.258057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.258057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.580164 (E_RNA) where: Base-Base interactions energy: -716.040 where: short stacking energy: -299.205 Base-Backbone interact. energy: 1.263 local terms energy: -300.802443 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -87.664 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -959.101249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.101249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.637238 (E_RNA) where: Base-Base interactions energy: -677.459 where: short stacking energy: -291.484 Base-Backbone interact. energy: 4.065 local terms energy: -286.243144 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -86.811 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -871.013311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.013311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.655634 (E_RNA) where: Base-Base interactions energy: -582.642 where: short stacking energy: -265.535 Base-Backbone interact. energy: -1.501 local terms energy: -288.512813 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -868.098880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.098880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.358950 (E_RNA) where: Base-Base interactions energy: -606.597 where: short stacking energy: -255.894 Base-Backbone interact. energy: -0.669 local terms energy: -262.092941 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -848.246482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.246482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.858282 (E_RNA) where: Base-Base interactions energy: -594.431 where: short stacking energy: -251.699 Base-Backbone interact. energy: -0.706 local terms energy: -255.721029 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -826.530771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.530771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.845085 (E_RNA) where: Base-Base interactions energy: -566.894 where: short stacking energy: -244.572 Base-Backbone interact. energy: -1.924 local terms energy: -259.027606 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -813.112082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.112082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.859917 (E_RNA) where: Base-Base interactions energy: -560.524 where: short stacking energy: -232.778 Base-Backbone interact. energy: -0.822 local terms energy: -252.514001 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -60.743 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1090.597701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.597701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.198752 (E_RNA) where: Base-Base interactions energy: -761.011 where: short stacking energy: -318.633 Base-Backbone interact. energy: -1.034 local terms energy: -329.153848 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -101.154 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1068.963388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.963388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.202541 (E_RNA) where: Base-Base interactions energy: -752.088 where: short stacking energy: -309.331 Base-Backbone interact. energy: -1.269 local terms energy: -316.846083 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -94.383 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1034.599268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.599268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.267141 (E_RNA) where: Base-Base interactions energy: -715.979 where: short stacking energy: -300.329 Base-Backbone interact. energy: -1.283 local terms energy: -318.005264 where: bonds (distance) C4'-P energy: -65.752 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -94.914 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1041.928467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.928467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.272993 (E_RNA) where: Base-Base interactions energy: -739.577 where: short stacking energy: -332.038 Base-Backbone interact. energy: -1.127 local terms energy: -302.568683 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -66.246 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -91.392 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -931.140827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.140827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.937419 (E_RNA) where: Base-Base interactions energy: -642.553 where: short stacking energy: -266.561 Base-Backbone interact. energy: -1.272 local terms energy: -288.111915 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -905.575059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.575059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.162984 (E_RNA) where: Base-Base interactions energy: -622.956 where: short stacking energy: -266.248 Base-Backbone interact. energy: -1.756 local terms energy: -281.451008 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -905.468972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.365785 (E_RNA) where: Base-Base interactions energy: -623.948 where: short stacking energy: -262.061 Base-Backbone interact. energy: -1.744 local terms energy: -280.674235 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -76.480 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -851.028430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.028430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.918321 (E_RNA) where: Base-Base interactions energy: -603.448 where: short stacking energy: -247.456 Base-Backbone interact. energy: -0.864 local terms energy: -247.607066 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -843.606446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.606446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.868748 (E_RNA) where: Base-Base interactions energy: -587.330 where: short stacking energy: -251.897 Base-Backbone interact. energy: -0.336 local terms energy: -257.203524 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -71.775 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -836.020511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.020511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.500967 (E_RNA) where: Base-Base interactions energy: -573.852 where: short stacking energy: -245.249 Base-Backbone interact. energy: 0.058 local terms energy: -264.706690 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1085.771347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.771347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.086804 (E_RNA) where: Base-Base interactions energy: -759.028 where: short stacking energy: -324.228 Base-Backbone interact. energy: -0.215 local terms energy: -326.843118 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -95.073 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1045.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.783074 (E_RNA) where: Base-Base interactions energy: -721.556 where: short stacking energy: -312.052 Base-Backbone interact. energy: -1.409 local terms energy: -322.818457 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -72.465 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -88.846 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1075.617015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.617015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.293056 (E_RNA) where: Base-Base interactions energy: -747.036 where: short stacking energy: -331.284 Base-Backbone interact. energy: -0.140 local terms energy: -329.116742 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -102.313 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1041.000903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.000903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.330362 (E_RNA) where: Base-Base interactions energy: -719.355 where: short stacking energy: -314.580 Base-Backbone interact. energy: -0.761 local terms energy: -322.214278 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -98.207 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -954.789045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.789045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.263508 (E_RNA) where: Base-Base interactions energy: -658.764 where: short stacking energy: -263.745 Base-Backbone interact. energy: -0.486 local terms energy: -297.014212 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -74.943 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -925.424281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.424281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.340845 (E_RNA) where: Base-Base interactions energy: -634.335 where: short stacking energy: -279.846 Base-Backbone interact. energy: -0.942 local terms energy: -291.063933 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -90.902 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -893.700297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.700297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.466487 (E_RNA) where: Base-Base interactions energy: -618.043 where: short stacking energy: -267.775 Base-Backbone interact. energy: -1.680 local terms energy: -274.743864 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -82.095 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -871.878329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.878329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.104767 (E_RNA) where: Base-Base interactions energy: -610.193 where: short stacking energy: -265.063 Base-Backbone interact. energy: -2.063 local terms energy: -260.849055 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -809.111641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.111641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.313243 (E_RNA) where: Base-Base interactions energy: -562.693 where: short stacking energy: -237.969 Base-Backbone interact. energy: -1.416 local terms energy: -246.203964 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -64.794 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -835.308514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.308514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.818406 (E_RNA) where: Base-Base interactions energy: -571.451 where: short stacking energy: -241.959 Base-Backbone interact. energy: 0.721 local terms energy: -266.088276 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1062.334692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.334692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.094852 (E_RNA) where: Base-Base interactions energy: -726.065 where: short stacking energy: -310.017 Base-Backbone interact. energy: -2.236 local terms energy: -334.794027 where: bonds (distance) C4'-P energy: -62.369 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -92.263 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1089.147475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.147475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.443985 (E_RNA) where: Base-Base interactions energy: -766.934 where: short stacking energy: -324.011 Base-Backbone interact. energy: -1.021 local terms energy: -321.488769 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1051.307056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.307056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.509164 (E_RNA) where: Base-Base interactions energy: -740.343 where: short stacking energy: -321.236 Base-Backbone interact. energy: -0.488 local terms energy: -311.678630 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -100.196 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1029.561166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.561166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.409155 (E_RNA) where: Base-Base interactions energy: -721.156 where: short stacking energy: -312.459 Base-Backbone interact. energy: -0.194 local terms energy: -309.059249 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -94.552 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -918.869929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.869929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.836444 (E_RNA) where: Base-Base interactions energy: -636.306 where: short stacking energy: -280.606 Base-Backbone interact. energy: 0.491 local terms energy: -285.021715 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -81.606 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -953.430894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.430894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.016725 (E_RNA) where: Base-Base interactions energy: -669.894 where: short stacking energy: -276.969 Base-Backbone interact. energy: -0.722 local terms energy: -283.400617 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -79.457 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: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -865.091932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.091932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.206114 (E_RNA) where: Base-Base interactions energy: -610.186 where: short stacking energy: -268.849 Base-Backbone interact. energy: 0.994 local terms energy: -257.013919 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -867.771195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.771195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.008346 (E_RNA) where: Base-Base interactions energy: -594.296 where: short stacking energy: -244.979 Base-Backbone interact. energy: -0.152 local terms energy: -274.560760 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -828.260335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.260335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.121074 (E_RNA) where: Base-Base interactions energy: -560.608 where: short stacking energy: -236.821 Base-Backbone interact. energy: -0.710 local terms energy: -269.803494 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -777.565074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.565074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.064366 (E_RNA) where: Base-Base interactions energy: -516.470 where: short stacking energy: -216.695 Base-Backbone interact. energy: -0.330 local terms energy: -263.264583 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -65.654 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1086.923908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.923908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.710555 (E_RNA) where: Base-Base interactions energy: -764.573 where: short stacking energy: -327.099 Base-Backbone interact. energy: -0.540 local terms energy: -322.596602 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -96.608 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1083.002509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.002509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.805916 (E_RNA) where: Base-Base interactions energy: -748.011 where: short stacking energy: -331.568 Base-Backbone interact. energy: -0.162 local terms energy: -335.632468 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -67.022 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -103.514 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1065.134156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.134156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.967039 (E_RNA) where: Base-Base interactions energy: -728.274 where: short stacking energy: -312.865 Base-Backbone interact. energy: -1.160 local terms energy: -336.532886 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -101.779 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1007.993157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.993157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.842006 (E_RNA) where: Base-Base interactions energy: -690.635 where: short stacking energy: -304.843 Base-Backbone interact. energy: 0.191 local terms energy: -318.398163 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -101.023 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -941.325806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.325806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.232354 (E_RNA) where: Base-Base interactions energy: -641.628 where: short stacking energy: -270.428 Base-Backbone interact. energy: -1.518 local terms energy: -299.086205 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -83.350 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -983.924425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.924425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.216628 (E_RNA) where: Base-Base interactions energy: -692.678 where: short stacking energy: -283.380 Base-Backbone interact. energy: -0.473 local terms energy: -291.066241 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -84.979 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -868.912211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.912211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.210753 (E_RNA) where: Base-Base interactions energy: -605.455 where: short stacking energy: -263.752 Base-Backbone interact. energy: -0.419 local terms energy: -264.336349 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -79.856 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -841.220809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.220809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.855906 (E_RNA) where: Base-Base interactions energy: -573.032 where: short stacking energy: -234.945 Base-Backbone interact. energy: 2.345 local terms energy: -271.169482 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -829.861264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.861264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.877628 (E_RNA) where: Base-Base interactions energy: -562.649 where: short stacking energy: -251.437 Base-Backbone interact. energy: 0.824 local terms energy: -269.052544 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -71.025 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -797.184191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.184191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.912321 (E_RNA) where: Base-Base interactions energy: -552.294 where: short stacking energy: -227.674 Base-Backbone interact. energy: -0.322 local terms energy: -246.296167 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -74.981 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1107.984908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.984908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.320433 (E_RNA) where: Base-Base interactions energy: -766.403 where: short stacking energy: -328.582 Base-Backbone interact. energy: -1.687 local terms energy: -340.230414 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -101.672 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1087.452705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.452705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.749461 (E_RNA) where: Base-Base interactions energy: -762.107 where: short stacking energy: -326.956 Base-Backbone interact. energy: -0.600 local terms energy: -325.042796 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -55.289 tors. eta vs tors. theta energy: -100.975 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1024.366213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.366213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.526726 (E_RNA) where: Base-Base interactions energy: -715.854 where: short stacking energy: -286.979 Base-Backbone interact. energy: -2.075 local terms energy: -307.597794 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -87.935 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1030.970125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.970125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.731546 (E_RNA) where: Base-Base interactions energy: -712.840 where: short stacking energy: -307.471 Base-Backbone interact. energy: -0.453 local terms energy: -318.438218 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -99.564 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -966.713286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.713286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.302817 (E_RNA) where: Base-Base interactions energy: -659.075 where: short stacking energy: -289.115 Base-Backbone interact. energy: -1.056 local terms energy: -307.171349 where: bonds (distance) C4'-P energy: -57.313 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -888.754227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.754227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.070383 (E_RNA) where: Base-Base interactions energy: -607.431 where: short stacking energy: -264.493 Base-Backbone interact. energy: -1.179 local terms energy: -281.460046 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -860.091445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.091445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.910387 (E_RNA) where: Base-Base interactions energy: -579.164 where: short stacking energy: -234.430 Base-Backbone interact. energy: -0.253 local terms energy: -282.493592 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -75.651 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -846.002437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.002437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.649408 (E_RNA) where: Base-Base interactions energy: -578.024 where: short stacking energy: -242.738 Base-Backbone interact. energy: -0.841 local terms energy: -268.784282 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -70.321 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -838.232224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.232224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.923259 (E_RNA) where: Base-Base interactions energy: -579.607 where: short stacking energy: -249.921 Base-Backbone interact. energy: 0.782 local terms energy: -261.097940 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -781.741277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.741277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.760004 (E_RNA) where: Base-Base interactions energy: -518.940 where: short stacking energy: -224.375 Base-Backbone interact. energy: -0.031 local terms energy: -265.788948 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1099.944052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.741894 (E_RNA) where: Base-Base interactions energy: -747.092 where: short stacking energy: -317.085 Base-Backbone interact. energy: 0.173 local terms energy: -353.823199 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -101.422 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1074.927452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.927452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.383950 (E_RNA) where: Base-Base interactions energy: -741.305 where: short stacking energy: -314.785 Base-Backbone interact. energy: -0.458 local terms energy: -333.620645 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -96.532 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1027.692534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.692534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.146409 (E_RNA) where: Base-Base interactions energy: -720.491 where: short stacking energy: -294.107 Base-Backbone interact. energy: -1.706 local terms energy: -305.949095 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -68.740 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -87.335 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -999.876221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.876221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.638955 (E_RNA) where: Base-Base interactions energy: -692.883 where: short stacking energy: -292.446 Base-Backbone interact. energy: -0.475 local terms energy: -307.280662 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -92.219 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -944.266271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.266271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.060754 (E_RNA) where: Base-Base interactions energy: -643.791 where: short stacking energy: -291.414 Base-Backbone interact. energy: -0.217 local terms energy: -301.052279 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -78.366 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -904.645735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.645735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.151585 (E_RNA) where: Base-Base interactions energy: -619.664 where: short stacking energy: -263.269 Base-Backbone interact. energy: -0.629 local terms energy: -285.859127 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -849.362479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.362479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.123801 (E_RNA) where: Base-Base interactions energy: -573.481 where: short stacking energy: -230.764 Base-Backbone interact. energy: -0.926 local terms energy: -275.716138 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -72.828 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -841.852154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.852154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.350504 (E_RNA) where: Base-Base interactions energy: -560.256 where: short stacking energy: -249.711 Base-Backbone interact. energy: -0.775 local terms energy: -282.320152 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -77.316 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -845.999108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.999108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.514612 (E_RNA) where: Base-Base interactions energy: -608.420 where: short stacking energy: -249.504 Base-Backbone interact. energy: -0.644 local terms energy: -238.450634 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -792.766615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.766615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.760500 (E_RNA) where: Base-Base interactions energy: -558.687 where: short stacking energy: -241.617 Base-Backbone interact. energy: 1.648 local terms energy: -236.721678 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -64.355 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1105.193366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.193366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.673145 (E_RNA) where: Base-Base interactions energy: -756.246 where: short stacking energy: -332.250 Base-Backbone interact. energy: -1.650 local terms energy: -348.777760 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -101.665 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1069.916161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.916161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.635043 (E_RNA) where: Base-Base interactions energy: -743.991 where: short stacking energy: -323.354 Base-Backbone interact. energy: 1.869 local terms energy: -328.513294 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -101.748 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1034.395041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.395041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.000584 (E_RNA) where: Base-Base interactions energy: -721.071 where: short stacking energy: -311.368 Base-Backbone interact. energy: -1.499 local terms energy: -312.430337 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -87.212 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1049.039773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.039773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.603092 (E_RNA) where: Base-Base interactions energy: -717.845 where: short stacking energy: -311.648 Base-Backbone interact. energy: -0.464 local terms energy: -331.294443 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -65.870 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -99.445 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -964.300329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.300329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.053197 (E_RNA) where: Base-Base interactions energy: -670.242 where: short stacking energy: -265.078 Base-Backbone interact. energy: 1.762 local terms energy: -296.572294 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -908.023280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.023280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.776991 (E_RNA) where: Base-Base interactions energy: -626.940 where: short stacking energy: -277.416 Base-Backbone interact. energy: -1.049 local terms energy: -280.787172 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -852.157514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.157514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.765288 (E_RNA) where: Base-Base interactions energy: -574.669 where: short stacking energy: -251.749 Base-Backbone interact. energy: 0.740 local terms energy: -279.836717 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -72.543 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -844.355513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.355513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.492501 (E_RNA) where: Base-Base interactions energy: -591.629 where: short stacking energy: -255.701 Base-Backbone interact. energy: -0.883 local terms energy: -254.980162 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -834.631966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.082502 (E_RNA) where: Base-Base interactions energy: -578.049 where: short stacking energy: -249.685 Base-Backbone interact. energy: -1.838 local terms energy: -256.195491 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -74.348 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -803.290778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.290778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.903407 (E_RNA) where: Base-Base interactions energy: -561.444 where: short stacking energy: -236.985 Base-Backbone interact. energy: -0.632 local terms energy: -242.827877 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -69.423 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1098.418393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.418393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.891125 (E_RNA) where: Base-Base interactions energy: -751.499 where: short stacking energy: -306.297 Base-Backbone interact. energy: -0.664 local terms energy: -346.728490 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -101.058 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1072.940239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.940239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.264446 (E_RNA) where: Base-Base interactions energy: -755.915 where: short stacking energy: -332.584 Base-Backbone interact. energy: -1.841 local terms energy: -315.507854 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -101.668 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1037.657615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.657615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.708298 (E_RNA) where: Base-Base interactions energy: -714.936 where: short stacking energy: -316.076 Base-Backbone interact. energy: -0.633 local terms energy: -323.138854 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -94.383 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1038.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.801935 (E_RNA) where: Base-Base interactions energy: -724.796 where: short stacking energy: -294.711 Base-Backbone interact. energy: -1.923 local terms energy: -313.082139 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -67.310 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -98.100 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -967.248305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.248305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.757672 (E_RNA) where: Base-Base interactions energy: -673.736 where: short stacking energy: -265.050 Base-Backbone interact. energy: 3.360 local terms energy: -297.382000 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -79.854 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -883.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.910530 (E_RNA) where: Base-Base interactions energy: -601.716 where: short stacking energy: -275.884 Base-Backbone interact. energy: -0.246 local terms energy: -281.948547 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -77.888 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -897.202304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.202304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.395413 (E_RNA) where: Base-Base interactions energy: -616.339 where: short stacking energy: -268.000 Base-Backbone interact. energy: -1.918 local terms energy: -279.138624 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -78.125 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -862.940823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.940823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.558728 (E_RNA) where: Base-Base interactions energy: -593.359 where: short stacking energy: -246.375 Base-Backbone interact. energy: 2.320 local terms energy: -272.519695 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -834.204577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.204577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.548068 (E_RNA) where: Base-Base interactions energy: -573.939 where: short stacking energy: -236.526 Base-Backbone interact. energy: -0.330 local terms energy: -261.279031 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -768.574779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.574779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.511927 (E_RNA) where: Base-Base interactions energy: -544.204 where: short stacking energy: -227.443 Base-Backbone interact. energy: 4.365 local terms energy: -234.673330 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1103.950219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.950219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.921929 (E_RNA) where: Base-Base interactions energy: -776.327 where: short stacking energy: -327.397 Base-Backbone interact. energy: -0.476 local terms energy: -328.118629 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -71.955 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -96.258 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1077.838636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.838636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.412210 (E_RNA) where: Base-Base interactions energy: -729.085 where: short stacking energy: -319.820 Base-Backbone interact. energy: -0.778 local terms energy: -348.548811 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -103.356 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1046.639152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.639152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.362393 (E_RNA) where: Base-Base interactions energy: -704.355 where: short stacking energy: -307.425 Base-Backbone interact. energy: -0.406 local terms energy: -342.602281 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -66.038 flat angles C4'-P-C4' energy: -68.561 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -97.334 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1024.725288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.725288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.158176 (E_RNA) where: Base-Base interactions energy: -714.285 where: short stacking energy: -311.011 Base-Backbone interact. energy: -0.167 local terms energy: -310.706249 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -97.120 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -942.560681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.560681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.839676 (E_RNA) where: Base-Base interactions energy: -665.850 where: short stacking energy: -275.507 Base-Backbone interact. energy: -0.171 local terms energy: -277.818068 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -899.841570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.841570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.041977 (E_RNA) where: Base-Base interactions energy: -636.523 where: short stacking energy: -263.928 Base-Backbone interact. energy: 0.056 local terms energy: -264.574361 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -73.268 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -862.940344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.940344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.198286 (E_RNA) where: Base-Base interactions energy: -588.543 where: short stacking energy: -252.911 Base-Backbone interact. energy: 1.281 local terms energy: -276.936165 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -840.627264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.627264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.755445 (E_RNA) where: Base-Base interactions energy: -571.779 where: short stacking energy: -251.664 Base-Backbone interact. energy: 0.580 local terms energy: -271.556225 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -824.560773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.560773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.137749 (E_RNA) where: Base-Base interactions energy: -569.799 where: short stacking energy: -236.528 Base-Backbone interact. energy: -1.000 local terms energy: -255.338872 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -792.662433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.662433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.484249 (E_RNA) where: Base-Base interactions energy: -532.955 where: short stacking energy: -231.513 Base-Backbone interact. energy: -2.078 local terms energy: -258.451254 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1094.379677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.379677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.945103 (E_RNA) where: Base-Base interactions energy: -752.929 where: short stacking energy: -312.626 Base-Backbone interact. energy: -1.365 local terms energy: -340.651691 where: bonds (distance) C4'-P energy: -62.894 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -95.464 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1076.624004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.624004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.934864 (E_RNA) where: Base-Base interactions energy: -754.084 where: short stacking energy: -329.196 Base-Backbone interact. energy: 0.729 local terms energy: -323.579911 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -99.685 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1053.357018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.357018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.735364 (E_RNA) where: Base-Base interactions energy: -731.094 where: short stacking energy: -319.988 Base-Backbone interact. energy: -0.833 local terms energy: -322.807702 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -99.001 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1038.356190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.356190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.894097 (E_RNA) where: Base-Base interactions energy: -715.379 where: short stacking energy: -313.229 Base-Backbone interact. energy: -0.746 local terms energy: -322.768470 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -99.940 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -980.653159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.653159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.040012 (E_RNA) where: Base-Base interactions energy: -670.623 where: short stacking energy: -293.232 Base-Backbone interact. energy: -0.530 local terms energy: -309.886073 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -88.262 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -921.009604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.009604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.123264 (E_RNA) where: Base-Base interactions energy: -618.307 where: short stacking energy: -274.171 Base-Backbone interact. energy: -1.217 local terms energy: -302.598970 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -82.803 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -844.724979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.724979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.243266 (E_RNA) where: Base-Base interactions energy: -579.007 where: short stacking energy: -254.226 Base-Backbone interact. energy: -1.326 local terms energy: -265.909803 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -855.698943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.698943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.757316 (E_RNA) where: Base-Base interactions energy: -614.230 where: short stacking energy: -255.678 Base-Backbone interact. energy: 2.420 local terms energy: -244.947783 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -67.228 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -820.795630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.795630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.387917 (E_RNA) where: Base-Base interactions energy: -561.637 where: short stacking energy: -239.122 Base-Backbone interact. energy: -0.679 local terms energy: -260.072454 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -68.139 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -799.663035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.663035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.511372 (E_RNA) where: Base-Base interactions energy: -554.183 where: short stacking energy: -252.187 Base-Backbone interact. energy: -0.825 local terms energy: -246.502902 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1099.941350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.941350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.514896 (E_RNA) where: Base-Base interactions energy: -762.323 where: short stacking energy: -327.211 Base-Backbone interact. energy: -0.948 local terms energy: -337.243505 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -99.244 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1068.565721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.565721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.131295 (E_RNA) where: Base-Base interactions energy: -759.465 where: short stacking energy: -320.490 Base-Backbone interact. energy: -1.701 local terms energy: -307.965240 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -100.848 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: 382 Temperature: 1.000000 Total energy: -1052.178412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.178412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.038409 (E_RNA) where: Base-Base interactions energy: -734.463 where: short stacking energy: -315.996 Base-Backbone interact. energy: -0.908 local terms energy: -317.667057 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -100.719 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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1013.796301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.796301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.737351 (E_RNA) where: Base-Base interactions energy: -688.835 where: short stacking energy: -297.777 Base-Backbone interact. energy: -1.818 local terms energy: -324.084674 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -89.523 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -962.842777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.842777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.575846 (E_RNA) where: Base-Base interactions energy: -653.344 where: short stacking energy: -269.350 Base-Backbone interact. energy: -0.381 local terms energy: -309.850989 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -81.624 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -914.520092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.520092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.925408 (E_RNA) where: Base-Base interactions energy: -613.609 where: short stacking energy: -265.888 Base-Backbone interact. energy: -0.670 local terms energy: -300.646544 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -83.170 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -881.070057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.070057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.840022 (E_RNA) where: Base-Base interactions energy: -607.903 where: short stacking energy: -250.064 Base-Backbone interact. energy: -1.075 local terms energy: -272.861993 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -76.943 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -828.960427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.960427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.782405 (E_RNA) where: Base-Base interactions energy: -579.200 where: short stacking energy: -245.459 Base-Backbone interact. energy: -0.771 local terms energy: -249.811691 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -872.425498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.425498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.300935 (E_RNA) where: Base-Base interactions energy: -589.219 where: short stacking energy: -257.081 Base-Backbone interact. energy: 1.499 local terms energy: -286.580777 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -776.994612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.994612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.728918 (E_RNA) where: Base-Base interactions energy: -524.869 where: short stacking energy: -222.586 Base-Backbone interact. energy: 1.082 local terms energy: -254.941962 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -70.307 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1091.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.775476 (E_RNA) where: Base-Base interactions energy: -760.191 where: short stacking energy: -333.659 Base-Backbone interact. energy: 0.293 local terms energy: -332.877355 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -102.043 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1071.803449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.803449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.249974 (E_RNA) where: Base-Base interactions energy: -746.801 where: short stacking energy: -328.274 Base-Backbone interact. energy: -1.471 local terms energy: -323.977403 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -69.446 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -100.551 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1064.352739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.352739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.994863 (E_RNA) where: Base-Base interactions energy: -738.944 where: short stacking energy: -322.261 Base-Backbone interact. energy: -0.607 local terms energy: -325.444199 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -69.053 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -100.474 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1022.275086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.275086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.431553 (E_RNA) where: Base-Base interactions energy: -712.673 where: short stacking energy: -297.473 Base-Backbone interact. energy: -0.412 local terms energy: -311.346400 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -92.989 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -979.558451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.558451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.585614 (E_RNA) where: Base-Base interactions energy: -677.913 where: short stacking energy: -281.642 Base-Backbone interact. energy: -1.327 local terms energy: -301.345661 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -94.444 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -897.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.002598 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -266.840 Base-Backbone interact. energy: -0.863 local terms energy: -282.482802 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -886.394662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.394662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.446271 (E_RNA) where: Base-Base interactions energy: -605.365 where: short stacking energy: -263.579 Base-Backbone interact. energy: -1.749 local terms energy: -280.332753 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -848.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.804157 (E_RNA) where: Base-Base interactions energy: -591.668 where: short stacking energy: -242.627 Base-Backbone interact. energy: 0.292 local terms energy: -258.428978 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -833.050598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.050598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.050957 (E_RNA) where: Base-Base interactions energy: -571.538 where: short stacking energy: -243.411 Base-Backbone interact. energy: 0.641 local terms energy: -263.153863 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -791.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.985642 (E_RNA) where: Base-Base interactions energy: -527.600 where: short stacking energy: -214.689 Base-Backbone interact. energy: -0.359 local terms energy: -266.026502 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -67.759 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1111.507623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.507623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.758590 (E_RNA) where: Base-Base interactions energy: -770.054 where: short stacking energy: -327.699 Base-Backbone interact. energy: 2.101 local terms energy: -343.805276 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -97.116 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1073.659554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.659554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.310586 (E_RNA) where: Base-Base interactions energy: -742.666 where: short stacking energy: -319.648 Base-Backbone interact. energy: -0.302 local terms energy: -331.342792 where: bonds (distance) C4'-P energy: -62.618 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -102.302 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1029.718379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.718379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.698587 (E_RNA) where: Base-Base interactions energy: -701.157 where: short stacking energy: -310.494 Base-Backbone interact. energy: -1.178 local terms energy: -328.363664 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -98.718 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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1032.007062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.007062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.691384 (E_RNA) where: Base-Base interactions energy: -716.637 where: short stacking energy: -301.293 Base-Backbone interact. energy: -0.644 local terms energy: -315.410349 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -92.516 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -979.748804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.748804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.613841 (E_RNA) where: Base-Base interactions energy: -679.336 where: short stacking energy: -265.080 Base-Backbone interact. energy: -1.717 local terms energy: -299.560165 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -89.044 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -890.416477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.416477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.002602 (E_RNA) where: Base-Base interactions energy: -605.618 where: short stacking energy: -260.472 Base-Backbone interact. energy: -0.118 local terms energy: -285.266803 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -70.332 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -862.609478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.609478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.344825 (E_RNA) where: Base-Base interactions energy: -603.663 where: short stacking energy: -253.282 Base-Backbone interact. energy: 1.011 local terms energy: -260.693115 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -74.756 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: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -852.275488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.275488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.902194 (E_RNA) where: Base-Base interactions energy: -587.785 where: short stacking energy: -254.464 Base-Backbone interact. energy: -1.748 local terms energy: -263.369047 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -804.182751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.182751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.384015 (E_RNA) where: Base-Base interactions energy: -560.377 where: short stacking energy: -236.554 Base-Backbone interact. energy: -0.286 local terms energy: -245.721040 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -773.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.190490 (E_RNA) where: Base-Base interactions energy: -551.098 where: short stacking energy: -235.275 Base-Backbone interact. energy: -0.419 local terms energy: -223.673409 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1098.959474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.959474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.833845 (E_RNA) where: Base-Base interactions energy: -752.732 where: short stacking energy: -320.358 Base-Backbone interact. energy: 0.009 local terms energy: -347.110859 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -99.700 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1080.689998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.689998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.228585 (E_RNA) where: Base-Base interactions energy: -728.190 where: short stacking energy: -314.415 Base-Backbone interact. energy: -0.513 local terms energy: -352.525613 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -74.129 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -105.012 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1026.134849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.134849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.721395 (E_RNA) where: Base-Base interactions energy: -703.148 where: short stacking energy: -308.720 Base-Backbone interact. energy: -0.750 local terms energy: -322.823711 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -92.363 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1004.369810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.369810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.871216 (E_RNA) where: Base-Base interactions energy: -697.825 where: short stacking energy: -296.615 Base-Backbone interact. energy: -1.186 local terms energy: -306.859505 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -97.248 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -981.872211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.872211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.879082 (E_RNA) where: Base-Base interactions energy: -679.670 where: short stacking energy: -284.324 Base-Backbone interact. energy: -1.294 local terms energy: -302.914655 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -879.129433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.129433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.674986 (E_RNA) where: Base-Base interactions energy: -623.788 where: short stacking energy: -275.087 Base-Backbone interact. energy: 0.657 local terms energy: -256.543881 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -893.807275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.807275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.437559 (E_RNA) where: Base-Base interactions energy: -614.471 where: short stacking energy: -256.025 Base-Backbone interact. energy: -1.526 local terms energy: -278.441272 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -82.826 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -839.685369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.685369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.342760 (E_RNA) where: Base-Base interactions energy: -575.131 where: short stacking energy: -240.146 Base-Backbone interact. energy: -0.543 local terms energy: -264.668867 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -71.339 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -821.552215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.552215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.216528 (E_RNA) where: Base-Base interactions energy: -557.517 where: short stacking energy: -240.363 Base-Backbone interact. energy: -1.107 local terms energy: -264.591901 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -81.960 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -797.578250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.578250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.281006 (E_RNA) where: Base-Base interactions energy: -540.434 where: short stacking energy: -223.004 Base-Backbone interact. energy: -1.118 local terms energy: -257.729504 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1092.379314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.379314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.661175 (E_RNA) where: Base-Base interactions energy: -754.115 where: short stacking energy: -318.324 Base-Backbone interact. energy: -0.789 local terms energy: -338.756591 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -101.355 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1066.018084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.018084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.897652 (E_RNA) where: Base-Base interactions energy: -733.021 where: short stacking energy: -317.496 Base-Backbone interact. energy: -1.297 local terms energy: -332.580290 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -99.019 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: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1028.012790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.012790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.390775 (E_RNA) where: Base-Base interactions energy: -694.901 where: short stacking energy: -297.801 Base-Backbone interact. energy: 0.862 local terms energy: -334.351707 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -94.081 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1027.573878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.573878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.449355 (E_RNA) where: Base-Base interactions energy: -717.225 where: short stacking energy: -298.502 Base-Backbone interact. energy: -1.522 local terms energy: -309.702209 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -99.736 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -943.044332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.044332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.878028 (E_RNA) where: Base-Base interactions energy: -657.336 where: short stacking energy: -281.894 Base-Backbone interact. energy: -1.417 local terms energy: -285.124832 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -86.939 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -883.267203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.267203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.506903 (E_RNA) where: Base-Base interactions energy: -596.933 where: short stacking energy: -250.771 Base-Backbone interact. energy: -0.360 local terms energy: -287.213346 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -76.106 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -888.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.010901 (E_RNA) where: Base-Base interactions energy: -598.916 where: short stacking energy: -254.108 Base-Backbone interact. energy: -1.050 local terms energy: -289.045197 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -858.605068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.605068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.435894 (E_RNA) where: Base-Base interactions energy: -588.181 where: short stacking energy: -260.226 Base-Backbone interact. energy: -0.289 local terms energy: -270.965586 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -841.531522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.531522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.945710 (E_RNA) where: Base-Base interactions energy: -589.096 where: short stacking energy: -260.118 Base-Backbone interact. energy: 4.212 local terms energy: -258.061581 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -74.267 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -823.267181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.267181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.800403 (E_RNA) where: Base-Base interactions energy: -563.896 where: short stacking energy: -251.332 Base-Backbone interact. energy: -1.169 local terms energy: -259.735785 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -65.460 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1105.454136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.454136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.008485 (E_RNA) where: Base-Base interactions energy: -760.845 where: short stacking energy: -323.191 Base-Backbone interact. energy: -0.403 local terms energy: -344.760331 where: bonds (distance) C4'-P energy: -61.132 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -101.326 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1071.544929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.544929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.132656 (E_RNA) where: Base-Base interactions energy: -736.482 where: short stacking energy: -318.229 Base-Backbone interact. energy: -0.993 local terms energy: -334.657877 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -99.769 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1059.122734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.122734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.604508 (E_RNA) where: Base-Base interactions energy: -727.160 where: short stacking energy: -323.594 Base-Backbone interact. energy: -1.018 local terms energy: -331.426344 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -67.728 flat angles C4'-P-C4' energy: -66.958 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -99.179 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1038.305068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.305068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.926302 (E_RNA) where: Base-Base interactions energy: -729.374 where: short stacking energy: -312.454 Base-Backbone interact. energy: -0.684 local terms energy: -308.868225 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -100.234 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -960.740810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.740810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.086133 (E_RNA) where: Base-Base interactions energy: -671.834 where: short stacking energy: -294.697 Base-Backbone interact. energy: -0.499 local terms energy: -289.752295 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -63.688 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -89.136 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -889.390989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.390989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.895202 (E_RNA) where: Base-Base interactions energy: -612.281 where: short stacking energy: -269.716 Base-Backbone interact. energy: -0.581 local terms energy: -278.033188 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -84.427 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -903.987197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.987197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.538108 (E_RNA) where: Base-Base interactions energy: -634.682 where: short stacking energy: -274.998 Base-Backbone interact. energy: -0.999 local terms energy: -268.857619 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -840.980312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.980312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.692448 (E_RNA) where: Base-Base interactions energy: -576.116 where: short stacking energy: -245.315 Base-Backbone interact. energy: -1.578 local terms energy: -264.998697 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -842.538885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.538885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.036081 (E_RNA) where: Base-Base interactions energy: -582.096 where: short stacking energy: -240.715 Base-Backbone interact. energy: -1.107 local terms energy: -260.833603 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -73.207 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -797.132490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.132490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.340703 (E_RNA) where: Base-Base interactions energy: -569.087 where: short stacking energy: -238.108 Base-Backbone interact. energy: -0.431 local terms energy: -228.822704 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -62.744 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1088.221288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.221288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.903233 (E_RNA) where: Base-Base interactions energy: -752.085 where: short stacking energy: -322.667 Base-Backbone interact. energy: 0.323 local terms energy: -337.140911 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -102.057 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1080.647289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.647289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.603020 (E_RNA) where: Base-Base interactions energy: -753.524 where: short stacking energy: -324.802 Base-Backbone interact. energy: -0.337 local terms energy: -327.742109 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -100.710 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1013.458035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.458035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.202378 (E_RNA) where: Base-Base interactions energy: -683.502 where: short stacking energy: -301.073 Base-Backbone interact. energy: 0.243 local terms energy: -330.943534 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -92.481 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -997.870133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.870133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.774423 (E_RNA) where: Base-Base interactions energy: -681.348 where: short stacking energy: -295.622 Base-Backbone interact. energy: 1.117 local terms energy: -318.542783 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -87.945 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -952.150620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.150620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.592767 (E_RNA) where: Base-Base interactions energy: -669.830 where: short stacking energy: -262.465 Base-Backbone interact. energy: -0.032 local terms energy: -283.730455 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -81.272 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -889.049639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.049639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.376316 (E_RNA) where: Base-Base interactions energy: -605.604 where: short stacking energy: -258.018 Base-Backbone interact. energy: -1.234 local terms energy: -283.538050 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -77.421 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -906.534014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.534014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.241303 (E_RNA) where: Base-Base interactions energy: -624.940 where: short stacking energy: -266.200 Base-Backbone interact. energy: 0.900 local terms energy: -284.200822 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -77.617 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -832.265354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.265354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.928898 (E_RNA) where: Base-Base interactions energy: -567.038 where: short stacking energy: -250.574 Base-Backbone interact. energy: 0.881 local terms energy: -269.771867 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -68.733 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -827.513964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.513964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.139767 (E_RNA) where: Base-Base interactions energy: -580.223 where: short stacking energy: -248.258 Base-Backbone interact. energy: 0.519 local terms energy: -249.436292 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -815.529230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.529230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.907709 (E_RNA) where: Base-Base interactions energy: -558.357 where: short stacking energy: -247.705 Base-Backbone interact. energy: -1.825 local terms energy: -256.725822 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -72.591 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1111.751622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.751622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.144525 (E_RNA) where: Base-Base interactions energy: -748.296 where: short stacking energy: -331.582 Base-Backbone interact. energy: -2.467 local terms energy: -361.381203 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -105.612 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1074.130671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.130671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.709601 (E_RNA) where: Base-Base interactions energy: -732.515 where: short stacking energy: -316.962 Base-Backbone interact. energy: -0.725 local terms energy: -341.470037 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -99.260 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1040.522014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.522014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.184112 (E_RNA) where: Base-Base interactions energy: -718.999 where: short stacking energy: -322.213 Base-Backbone interact. energy: -0.570 local terms energy: -321.615133 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -97.883 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1019.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.862476 (E_RNA) where: Base-Base interactions energy: -709.774 where: short stacking energy: -315.327 Base-Backbone interact. energy: -0.371 local terms energy: -309.717013 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -93.893 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -962.081600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.081600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.007934 (E_RNA) where: Base-Base interactions energy: -663.134 where: short stacking energy: -275.513 Base-Backbone interact. energy: -1.976 local terms energy: -297.898045 where: bonds (distance) C4'-P energy: -67.029 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -912.211486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.211486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.149765 (E_RNA) where: Base-Base interactions energy: -624.479 where: short stacking energy: -259.993 Base-Backbone interact. energy: -0.497 local terms energy: -288.173304 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -859.399886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.399886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.282027 (E_RNA) where: Base-Base interactions energy: -585.320 where: short stacking energy: -268.139 Base-Backbone interact. energy: 0.845 local terms energy: -275.806467 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -68.809 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -824.474043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.474043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.462905 (E_RNA) where: Base-Base interactions energy: -581.362 where: short stacking energy: -254.505 Base-Backbone interact. energy: -0.205 local terms energy: -243.895802 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -845.115646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.115646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.854778 (E_RNA) where: Base-Base interactions energy: -583.668 where: short stacking energy: -253.209 Base-Backbone interact. energy: 0.509 local terms energy: -263.696679 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -817.370768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.370768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.983895 (E_RNA) where: Base-Base interactions energy: -558.213 where: short stacking energy: -234.695 Base-Backbone interact. energy: 2.632 local terms energy: -262.403146 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -71.705 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1090.045837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.045837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.807437 (E_RNA) where: Base-Base interactions energy: -740.378 where: short stacking energy: -323.424 Base-Backbone interact. energy: -2.413 local terms energy: -348.016739 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -104.695 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1071.190575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.190575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.092985 (E_RNA) where: Base-Base interactions energy: -735.553 where: short stacking energy: -317.628 Base-Backbone interact. energy: -1.388 local terms energy: -335.152393 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -103.713 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1041.851998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.851998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.487319 (E_RNA) where: Base-Base interactions energy: -723.370 where: short stacking energy: -316.562 Base-Backbone interact. energy: -0.961 local terms energy: -319.156829 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -98.704 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1009.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.444882 (E_RNA) where: Base-Base interactions energy: -695.860 where: short stacking energy: -291.101 Base-Backbone interact. energy: -0.740 local terms energy: -314.844849 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -86.313 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: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -966.236882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.236882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.412966 (E_RNA) where: Base-Base interactions energy: -691.161 where: short stacking energy: -285.982 Base-Backbone interact. energy: -2.758 local terms energy: -273.494090 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -938.225008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.225008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.011761 (E_RNA) where: Base-Base interactions energy: -629.036 where: short stacking energy: -275.107 Base-Backbone interact. energy: -0.887 local terms energy: -309.089224 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -61.560 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -82.427 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -863.928900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.928900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.457920 (E_RNA) where: Base-Base interactions energy: -611.259 where: short stacking energy: -256.124 Base-Backbone interact. energy: -0.810 local terms energy: -252.389519 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -73.388 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -872.539800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.539800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.039939 (E_RNA) where: Base-Base interactions energy: -596.233 where: short stacking energy: -257.705 Base-Backbone interact. energy: -0.990 local terms energy: -275.817032 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -820.607835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.607835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.012036 (E_RNA) where: Base-Base interactions energy: -567.327 where: short stacking energy: -244.290 Base-Backbone interact. energy: -1.101 local terms energy: -253.583947 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -821.553190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.553190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.517485 (E_RNA) where: Base-Base interactions energy: -548.309 where: short stacking energy: -232.387 Base-Backbone interact. energy: -2.290 local terms energy: -272.918326 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1100.079228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.079228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.877486 (E_RNA) where: Base-Base interactions energy: -749.987 where: short stacking energy: -330.200 Base-Backbone interact. energy: -0.785 local terms energy: -350.106017 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -59.370 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -103.336 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1068.374542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.374542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.042002 (E_RNA) where: Base-Base interactions energy: -743.982 where: short stacking energy: -319.583 Base-Backbone interact. energy: -1.224 local terms energy: -323.836217 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -68.415 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -95.424 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1027.432643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.432643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.746017 (E_RNA) where: Base-Base interactions energy: -733.573 where: short stacking energy: -313.639 Base-Backbone interact. energy: -0.982 local terms energy: -294.190362 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -87.196 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1008.743577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.743577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.631143 (E_RNA) where: Base-Base interactions energy: -697.522 where: short stacking energy: -295.489 Base-Backbone interact. energy: 0.149 local terms energy: -312.257609 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -88.061 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -975.269757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.269757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.354955 (E_RNA) where: Base-Base interactions energy: -685.940 where: short stacking energy: -285.304 Base-Backbone interact. energy: -0.519 local terms energy: -289.895511 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -87.286 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -905.618017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.618017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.079427 (E_RNA) where: Base-Base interactions energy: -621.098 where: short stacking energy: -274.110 Base-Backbone interact. energy: -0.945 local terms energy: -285.036018 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -82.608 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -881.396800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.396800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.722963 (E_RNA) where: Base-Base interactions energy: -596.894 where: short stacking energy: -244.720 Base-Backbone interact. energy: -1.380 local terms energy: -284.449131 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -73.477 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -860.586114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.586114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.967491 (E_RNA) where: Base-Base interactions energy: -593.881 where: short stacking energy: -254.416 Base-Backbone interact. energy: -0.071 local terms energy: -268.016139 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -823.546815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.546815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.840233 (E_RNA) where: Base-Base interactions energy: -574.287 where: short stacking energy: -248.951 Base-Backbone interact. energy: -0.541 local terms energy: -250.011792 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -71.175 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -798.391599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.391599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.178614 (E_RNA) where: Base-Base interactions energy: -551.719 where: short stacking energy: -237.344 Base-Backbone interact. energy: 0.617 local terms energy: -248.077367 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -77.702 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1082.876125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.876125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.224353 (E_RNA) where: Base-Base interactions energy: -751.116 where: short stacking energy: -323.191 Base-Backbone interact. energy: -0.453 local terms energy: -331.654949 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -98.853 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1057.919695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.919695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.056657 (E_RNA) where: Base-Base interactions energy: -728.933 where: short stacking energy: -304.318 Base-Backbone interact. energy: -1.406 local terms energy: -328.717565 where: bonds (distance) C4'-P energy: -66.298 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -71.585 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -98.926 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1028.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.101678 (E_RNA) where: Base-Base interactions energy: -692.343 where: short stacking energy: -309.865 Base-Backbone interact. energy: -0.514 local terms energy: -337.245183 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -96.689 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1031.351882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.351882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.251743 (E_RNA) where: Base-Base interactions energy: -705.158 where: short stacking energy: -290.630 Base-Backbone interact. energy: -1.501 local terms energy: -325.593093 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -99.733 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -979.562507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.562507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.955626 (E_RNA) where: Base-Base interactions energy: -661.772 where: short stacking energy: -264.744 Base-Backbone interact. energy: -0.863 local terms energy: -318.320267 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -91.900 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -929.735997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.735997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.999531 (E_RNA) where: Base-Base interactions energy: -646.112 where: short stacking energy: -280.116 Base-Backbone interact. energy: 1.374 local terms energy: -286.261409 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -78.102 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -897.164914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.164914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.409502 (E_RNA) where: Base-Base interactions energy: -615.112 where: short stacking energy: -273.578 Base-Backbone interact. energy: -0.882 local terms energy: -282.415973 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -81.188 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -839.113436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.113436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.248651 (E_RNA) where: Base-Base interactions energy: -581.276 where: short stacking energy: -244.851 Base-Backbone interact. energy: -0.998 local terms energy: -258.974823 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -71.475 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -837.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.847510 (E_RNA) where: Base-Base interactions energy: -567.588 where: short stacking energy: -236.806 Base-Backbone interact. energy: -1.261 local terms energy: -269.999264 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -780.318683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.318683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.952066 (E_RNA) where: Base-Base interactions energy: -550.707 where: short stacking energy: -233.387 Base-Backbone interact. energy: -0.962 local terms energy: -231.283607 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1092.532762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.532762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.206534 (E_RNA) where: Base-Base interactions energy: -761.076 where: short stacking energy: -321.743 Base-Backbone interact. energy: -1.374 local terms energy: -330.755928 where: bonds (distance) C4'-P energy: -66.321 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -96.398 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1038.293231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.293231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.878896 (E_RNA) where: Base-Base interactions energy: -710.841 where: short stacking energy: -296.342 Base-Backbone interact. energy: -1.277 local terms energy: -326.760846 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -50.473 tors. eta vs tors. theta energy: -93.893 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1037.336031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.336031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.070020 (E_RNA) where: Base-Base interactions energy: -716.127 where: short stacking energy: -297.920 Base-Backbone interact. energy: -0.495 local terms energy: -321.447685 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -64.630 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -95.247 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1002.770721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.770721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.727790 (E_RNA) where: Base-Base interactions energy: -698.099 where: short stacking energy: -285.310 Base-Backbone interact. energy: -1.051 local terms energy: -304.577996 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -967.216991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.216991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.021579 (E_RNA) where: Base-Base interactions energy: -670.287 where: short stacking energy: -269.093 Base-Backbone interact. energy: -1.491 local terms energy: -296.243602 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -939.608303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.608303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.587581 (E_RNA) where: Base-Base interactions energy: -644.380 where: short stacking energy: -264.524 Base-Backbone interact. energy: -1.083 local terms energy: -295.124266 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -861.778224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.778224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.848037 (E_RNA) where: Base-Base interactions energy: -576.149 where: short stacking energy: -245.521 Base-Backbone interact. energy: 0.679 local terms energy: -287.378252 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -843.482451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.482451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.394563 (E_RNA) where: Base-Base interactions energy: -581.566 where: short stacking energy: -237.874 Base-Backbone interact. energy: -0.488 local terms energy: -262.340234 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -68.640 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -847.420359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.420359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.763805 (E_RNA) where: Base-Base interactions energy: -583.794 where: short stacking energy: -252.626 Base-Backbone interact. energy: -0.714 local terms energy: -264.255075 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -802.960661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.960661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.371428 (E_RNA) where: Base-Base interactions energy: -560.285 where: short stacking energy: -240.558 Base-Backbone interact. energy: -1.141 local terms energy: -241.945455 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1079.659982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.659982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.403890 (E_RNA) where: Base-Base interactions energy: -730.946 where: short stacking energy: -316.488 Base-Backbone interact. energy: -0.856 local terms energy: -348.601509 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -100.705 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1083.672314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.672314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.204061 (E_RNA) where: Base-Base interactions energy: -745.875 where: short stacking energy: -311.217 Base-Backbone interact. energy: -0.271 local terms energy: -338.058264 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -71.334 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -104.103 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1062.494367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.494367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.000466 (E_RNA) where: Base-Base interactions energy: -742.841 where: short stacking energy: -330.131 Base-Backbone interact. energy: -0.475 local terms energy: -319.684470 where: bonds (distance) C4'-P energy: -58.103 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -67.495 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -97.401 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -981.500640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.500640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.390986 (E_RNA) where: Base-Base interactions energy: -675.204 where: short stacking energy: -279.064 Base-Backbone interact. energy: -1.411 local terms energy: -305.776399 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -965.612288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.612288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.790459 (E_RNA) where: Base-Base interactions energy: -673.563 where: short stacking energy: -281.762 Base-Backbone interact. energy: -1.841 local terms energy: -291.386283 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -945.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.835466 (E_RNA) where: Base-Base interactions energy: -680.908 where: short stacking energy: -297.962 Base-Backbone interact. energy: -1.119 local terms energy: -263.808434 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -84.023 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -866.245897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.245897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.156574 (E_RNA) where: Base-Base interactions energy: -600.913 where: short stacking energy: -267.818 Base-Backbone interact. energy: -0.778 local terms energy: -265.465359 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -842.080169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.080169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.280215 (E_RNA) where: Base-Base interactions energy: -587.949 where: short stacking energy: -245.624 Base-Backbone interact. energy: -0.453 local terms energy: -254.878325 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -62.925 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -835.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.007136 (E_RNA) where: Base-Base interactions energy: -563.236 where: short stacking energy: -245.536 Base-Backbone interact. energy: -2.287 local terms energy: -271.484291 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -750.013472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.013472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.018025 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -223.625 Base-Backbone interact. energy: -0.160 local terms energy: -254.945536 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 11.005 (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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1102.384519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.384519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.016468 (E_RNA) where: Base-Base interactions energy: -766.535 where: short stacking energy: -348.054 Base-Backbone interact. energy: -0.071 local terms energy: -336.409972 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -109.757 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1080.097123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.097123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.524999 (E_RNA) where: Base-Base interactions energy: -754.223 where: short stacking energy: -334.206 Base-Backbone interact. energy: -0.810 local terms energy: -325.492427 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -102.652 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1038.900599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.900599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.575983 (E_RNA) where: Base-Base interactions energy: -704.517 where: short stacking energy: -312.215 Base-Backbone interact. energy: -1.566 local terms energy: -333.492484 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -98.670 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -991.508856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.508856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.832487 (E_RNA) where: Base-Base interactions energy: -697.866 where: short stacking energy: -271.989 Base-Backbone interact. energy: -1.084 local terms energy: -293.882028 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -986.046368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.046368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.967868 (E_RNA) where: Base-Base interactions energy: -686.940 where: short stacking energy: -292.805 Base-Backbone interact. energy: -1.078 local terms energy: -298.949618 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -89.487 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -911.150026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.150026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.071615 (E_RNA) where: Base-Base interactions energy: -632.244 where: short stacking energy: -283.495 Base-Backbone interact. energy: -0.572 local terms energy: -279.255297 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -87.928 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -857.959563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.959563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.916264 (E_RNA) where: Base-Base interactions energy: -587.202 where: short stacking energy: -263.350 Base-Backbone interact. energy: -0.431 local terms energy: -271.283622 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -77.737 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -866.729998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.729998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.495545 (E_RNA) where: Base-Base interactions energy: -600.353 where: short stacking energy: -263.379 Base-Backbone interact. energy: -0.989 local terms energy: -266.154208 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -818.398346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.398346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.553312 (E_RNA) where: Base-Base interactions energy: -552.438 where: short stacking energy: -247.411 Base-Backbone interact. energy: -0.305 local terms energy: -266.810282 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -74.101 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -776.003594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.003594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.869167 (E_RNA) where: Base-Base interactions energy: -531.385 where: short stacking energy: -228.124 Base-Backbone interact. energy: 0.837 local terms energy: -247.320324 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1099.223354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.223354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.594163 (E_RNA) where: Base-Base interactions energy: -747.480 where: short stacking energy: -320.830 Base-Backbone interact. energy: -0.566 local terms energy: -352.548322 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -50.077 tors. eta vs tors. theta energy: -102.856 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1076.432833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.432833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.384018 (E_RNA) where: Base-Base interactions energy: -744.575 where: short stacking energy: -326.982 Base-Backbone interact. energy: -0.116 local terms energy: -332.693272 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -101.255 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1038.363313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.363313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.983437 (E_RNA) where: Base-Base interactions energy: -707.791 where: short stacking energy: -308.042 Base-Backbone interact. energy: 1.133 local terms energy: -332.325881 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -101.155 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1002.117288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.117288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.310760 (E_RNA) where: Base-Base interactions energy: -704.146 where: short stacking energy: -293.560 Base-Backbone interact. energy: -0.824 local terms energy: -298.341493 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -67.087 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -92.861 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -984.744055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.744055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.574203 (E_RNA) where: Base-Base interactions energy: -668.350 where: short stacking energy: -296.239 Base-Backbone interact. energy: 0.088 local terms energy: -317.312114 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -97.465 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -920.621682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.621682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.282204 (E_RNA) where: Base-Base interactions energy: -626.226 where: short stacking energy: -278.473 Base-Backbone interact. energy: -0.212 local terms energy: -294.844586 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -67.053 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -92.842 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -874.450226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.450226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.168855 (E_RNA) where: Base-Base interactions energy: -606.427 where: short stacking energy: -263.947 Base-Backbone interact. energy: -0.931 local terms energy: -268.811186 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -78.925 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -816.469135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.469135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.049055 (E_RNA) where: Base-Base interactions energy: -553.946 where: short stacking energy: -225.458 Base-Backbone interact. energy: -0.566 local terms energy: -263.537612 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -830.513482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.513482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.512756 (E_RNA) where: Base-Base interactions energy: -562.847 where: short stacking energy: -245.754 Base-Backbone interact. energy: 5.681 local terms energy: -274.346857 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -71.146 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -787.674692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.674692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.315272 (E_RNA) where: Base-Base interactions energy: -564.433 where: short stacking energy: -237.352 Base-Backbone interact. energy: -1.586 local terms energy: -223.296122 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1092.107750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.107750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.701573 (E_RNA) where: Base-Base interactions energy: -762.410 where: short stacking energy: -326.862 Base-Backbone interact. energy: -0.909 local terms energy: -329.382556 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -102.789 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1035.743309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.743309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.199250 (E_RNA) where: Base-Base interactions energy: -691.915 where: short stacking energy: -296.302 Base-Backbone interact. energy: -0.664 local terms energy: -343.620559 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -72.660 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -97.019 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1037.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.041774 (E_RNA) where: Base-Base interactions energy: -713.085 where: short stacking energy: -325.376 Base-Backbone interact. energy: -0.581 local terms energy: -324.376038 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -99.744 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1032.174693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.174693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.257287 (E_RNA) where: Base-Base interactions energy: -727.703 where: short stacking energy: -295.539 Base-Backbone interact. energy: -1.071 local terms energy: -304.483486 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -958.148920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.148920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.881154 (E_RNA) where: Base-Base interactions energy: -660.922 where: short stacking energy: -288.506 Base-Backbone interact. energy: -1.264 local terms energy: -297.695841 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -91.508 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -894.797340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.797340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.562135 (E_RNA) where: Base-Base interactions energy: -616.659 where: short stacking energy: -274.298 Base-Backbone interact. energy: -0.470 local terms energy: -278.432806 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -70.469 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -897.087581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.087581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.319900 (E_RNA) where: Base-Base interactions energy: -630.364 where: short stacking energy: -278.890 Base-Backbone interact. energy: -2.471 local terms energy: -265.485615 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -80.182 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -857.464769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.464769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.626294 (E_RNA) where: Base-Base interactions energy: -584.029 where: short stacking energy: -247.318 Base-Backbone interact. energy: -0.606 local terms energy: -273.991732 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -803.002896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.002896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.548314 (E_RNA) where: Base-Base interactions energy: -564.005 where: short stacking energy: -233.379 Base-Backbone interact. energy: -2.519 local terms energy: -237.024552 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -797.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.498451 (E_RNA) where: Base-Base interactions energy: -536.411 where: short stacking energy: -218.181 Base-Backbone interact. energy: 2.838 local terms energy: -264.925951 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1103.489885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.489885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.956542 (E_RNA) where: Base-Base interactions energy: -779.664 where: short stacking energy: -330.052 Base-Backbone interact. energy: -1.568 local terms energy: -322.724879 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1031.963690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.963690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.625342 (E_RNA) where: Base-Base interactions energy: -704.499 where: short stacking energy: -299.026 Base-Backbone interact. energy: -1.546 local terms energy: -326.579769 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -44.788 tors. eta vs tors. theta energy: -91.964 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1034.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.123435 (E_RNA) where: Base-Base interactions energy: -732.177 where: short stacking energy: -291.804 Base-Backbone interact. energy: -1.096 local terms energy: -301.850585 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -93.375 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -973.310578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.310578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.863234 (E_RNA) where: Base-Base interactions energy: -664.201 where: short stacking energy: -296.198 Base-Backbone interact. energy: -1.501 local terms energy: -308.161252 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -973.177511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.177511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.101006 (E_RNA) where: Base-Base interactions energy: -653.800 where: short stacking energy: -287.202 Base-Backbone interact. energy: -1.267 local terms energy: -319.034026 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -95.306 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -895.134276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.134276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.591165 (E_RNA) where: Base-Base interactions energy: -604.927 where: short stacking energy: -281.855 Base-Backbone interact. energy: -0.652 local terms energy: -292.012633 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -83.777 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -883.990348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.990348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.501055 (E_RNA) where: Base-Base interactions energy: -615.166 where: short stacking energy: -260.234 Base-Backbone interact. energy: -1.220 local terms energy: -268.115156 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -875.815685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.883825 (E_RNA) where: Base-Base interactions energy: -624.925 where: short stacking energy: -276.127 Base-Backbone interact. energy: 1.437 local terms energy: -254.396409 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -67.047 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -77.448 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -800.685152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.685152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.699899 (E_RNA) where: Base-Base interactions energy: -541.620 where: short stacking energy: -222.025 Base-Backbone interact. energy: 0.062 local terms energy: -260.142250 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -787.156455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.156455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.957863 (E_RNA) where: Base-Base interactions energy: -539.178 where: short stacking energy: -237.364 Base-Backbone interact. energy: -1.906 local terms energy: -247.874781 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1099.173512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.173512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.879492 (E_RNA) where: Base-Base interactions energy: -757.591 where: short stacking energy: -324.570 Base-Backbone interact. energy: -1.258 local terms energy: -341.030388 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -55.071 flat angles C4'-P-C4' energy: -71.600 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -98.256 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1039.139835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.139835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.953166 (E_RNA) where: Base-Base interactions energy: -720.231 where: short stacking energy: -318.744 Base-Backbone interact. energy: -0.736 local terms energy: -318.986054 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -92.187 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1045.281387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.281387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.697258 (E_RNA) where: Base-Base interactions energy: -721.891 where: short stacking energy: -301.668 Base-Backbone interact. energy: -0.751 local terms energy: -323.055145 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -91.110 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -968.958285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.958285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.104489 (E_RNA) where: Base-Base interactions energy: -666.494 where: short stacking energy: -287.509 Base-Backbone interact. energy: -1.317 local terms energy: -302.293427 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -89.483 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -933.452119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.452119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.162897 (E_RNA) where: Base-Base interactions energy: -636.176 where: short stacking energy: -274.608 Base-Backbone interact. energy: -1.528 local terms energy: -296.458745 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -913.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.802223 (E_RNA) where: Base-Base interactions energy: -637.844 where: short stacking energy: -277.173 Base-Backbone interact. energy: -1.544 local terms energy: -275.414935 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -88.096 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -870.483302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.483302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.212931 (E_RNA) where: Base-Base interactions energy: -609.287 where: short stacking energy: -265.184 Base-Backbone interact. energy: 0.176 local terms energy: -262.101214 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -76.506 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -853.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.940142 (E_RNA) where: Base-Base interactions energy: -584.516 where: short stacking energy: -245.642 Base-Backbone interact. energy: -2.914 local terms energy: -266.510402 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -820.834122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.834122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.884412 (E_RNA) where: Base-Base interactions energy: -572.766 where: short stacking energy: -246.021 Base-Backbone interact. energy: 0.372 local terms energy: -250.490406 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -72.124 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -800.375624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.375624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.954632 (E_RNA) where: Base-Base interactions energy: -557.061 where: short stacking energy: -245.384 Base-Backbone interact. energy: 0.836 local terms energy: -244.729865 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1107.085118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.085118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.742516 (E_RNA) where: Base-Base interactions energy: -761.799 where: short stacking energy: -326.948 Base-Backbone interact. energy: -0.892 local terms energy: -345.050823 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -101.681 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1051.469534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.469534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.558676 (E_RNA) where: Base-Base interactions energy: -730.306 where: short stacking energy: -312.173 Base-Backbone interact. energy: -1.040 local terms energy: -321.212408 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -91.045 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1053.124940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.124940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.077006 (E_RNA) where: Base-Base interactions energy: -747.562 where: short stacking energy: -299.461 Base-Backbone interact. energy: -1.528 local terms energy: -304.986815 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -998.880955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.880955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.478902 (E_RNA) where: Base-Base interactions energy: -681.337 where: short stacking energy: -300.346 Base-Backbone interact. energy: -0.674 local terms energy: -317.468452 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -70.037 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -96.396 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -945.485085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.485085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.571540 (E_RNA) where: Base-Base interactions energy: -637.759 where: short stacking energy: -276.484 Base-Backbone interact. energy: 0.078 local terms energy: -308.890329 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -892.943698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.943698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.105872 (E_RNA) where: Base-Base interactions energy: -620.909 where: short stacking energy: -272.109 Base-Backbone interact. energy: -0.810 local terms energy: -272.386741 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -77.779 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -877.215175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.215175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.481067 (E_RNA) where: Base-Base interactions energy: -620.450 where: short stacking energy: -254.547 Base-Backbone interact. energy: -0.883 local terms energy: -257.148190 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -77.483 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -868.864746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.864746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.872458 (E_RNA) where: Base-Base interactions energy: -615.066 where: short stacking energy: -250.878 Base-Backbone interact. energy: -1.314 local terms energy: -254.492737 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -69.437 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -811.567274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.567274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.082760 (E_RNA) where: Base-Base interactions energy: -568.878 where: short stacking energy: -225.251 Base-Backbone interact. energy: -0.716 local terms energy: -243.488712 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 1.515 (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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -805.966908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.966908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.869683 (E_RNA) where: Base-Base interactions energy: -549.977 where: short stacking energy: -241.795 Base-Backbone interact. energy: 1.281 local terms energy: -258.173840 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1083.685351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.685351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.295713 (E_RNA) where: Base-Base interactions energy: -741.703 where: short stacking energy: -302.993 Base-Backbone interact. energy: -0.049 local terms energy: -342.544247 where: bonds (distance) C4'-P energy: -63.656 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1074.201071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.201071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.512235 (E_RNA) where: Base-Base interactions energy: -750.892 where: short stacking energy: -319.545 Base-Backbone interact. energy: -0.070 local terms energy: -324.550355 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -94.667 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1060.105867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.105867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.419023 (E_RNA) where: Base-Base interactions energy: -744.772 where: short stacking energy: -310.016 Base-Backbone interact. energy: -0.988 local terms energy: -314.658145 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -97.573 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1012.310649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.310649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.662692 (E_RNA) where: Base-Base interactions energy: -711.674 where: short stacking energy: -300.544 Base-Backbone interact. energy: -0.484 local terms energy: -300.504326 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -63.838 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -84.516 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -940.304105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.304105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.630152 (E_RNA) where: Base-Base interactions energy: -636.943 where: short stacking energy: -281.818 Base-Backbone interact. energy: -1.415 local terms energy: -303.271992 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -88.420 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -903.749894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.749894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.127220 (E_RNA) where: Base-Base interactions energy: -626.442 where: short stacking energy: -249.290 Base-Backbone interact. energy: -0.545 local terms energy: -277.139937 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -879.290719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.290719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.300598 (E_RNA) where: Base-Base interactions energy: -609.329 where: short stacking energy: -266.471 Base-Backbone interact. energy: 2.270 local terms energy: -274.241038 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -825.115765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.115765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.616589 (E_RNA) where: Base-Base interactions energy: -565.289 where: short stacking energy: -228.814 Base-Backbone interact. energy: -0.201 local terms energy: -261.126848 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -69.349 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -820.454954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.454954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.238816 (E_RNA) where: Base-Base interactions energy: -561.824 where: short stacking energy: -238.229 Base-Backbone interact. energy: -0.498 local terms energy: -258.917099 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -65.157 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -65.007 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: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -805.456960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.456960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.097604 (E_RNA) where: Base-Base interactions energy: -565.279 where: short stacking energy: -245.215 Base-Backbone interact. energy: -0.688 local terms energy: -241.130784 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1077.057854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.059435 (E_RNA) where: Base-Base interactions energy: -757.811 where: short stacking energy: -319.370 Base-Backbone interact. energy: -1.769 local terms energy: -318.479126 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -97.597 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1088.608011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.608011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.940431 (E_RNA) where: Base-Base interactions energy: -753.511 where: short stacking energy: -326.321 Base-Backbone interact. energy: -1.009 local terms energy: -334.420213 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -97.133 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1019.287497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.287497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.813244 (E_RNA) where: Base-Base interactions energy: -723.123 where: short stacking energy: -289.033 Base-Backbone interact. energy: -0.296 local terms energy: -296.394294 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -82.849 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1054.730216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.730216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.294998 (E_RNA) where: Base-Base interactions energy: -744.216 where: short stacking energy: -288.712 Base-Backbone interact. energy: -1.935 local terms energy: -309.143578 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -932.797822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.797822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.708242 (E_RNA) where: Base-Base interactions energy: -646.201 where: short stacking energy: -266.681 Base-Backbone interact. energy: -0.559 local terms energy: -286.947890 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -70.391 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -912.814183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.814183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.863084 (E_RNA) where: Base-Base interactions energy: -622.567 where: short stacking energy: -270.702 Base-Backbone interact. energy: -1.290 local terms energy: -290.005899 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -82.197 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -868.076975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.076975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.927578 (E_RNA) where: Base-Base interactions energy: -590.527 where: short stacking energy: -248.894 Base-Backbone interact. energy: -0.829 local terms energy: -277.572533 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -79.832 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -883.787440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.787440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.247044 (E_RNA) where: Base-Base interactions energy: -619.666 where: short stacking energy: -263.160 Base-Backbone interact. energy: -1.075 local terms energy: -263.505894 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -80.021 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -818.319640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.319640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.131376 (E_RNA) where: Base-Base interactions energy: -555.656 where: short stacking energy: -235.836 Base-Backbone interact. energy: -0.880 local terms energy: -263.594550 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -70.923 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -793.433285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.433285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.104675 (E_RNA) where: Base-Base interactions energy: -548.772 where: short stacking energy: -231.634 Base-Backbone interact. energy: 1.273 local terms energy: -247.606191 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1081.384403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.384403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.940466 (E_RNA) where: Base-Base interactions energy: -751.340 where: short stacking energy: -313.401 Base-Backbone interact. energy: -1.197 local terms energy: -329.403138 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -96.056 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1100.077896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.077896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.321238 (E_RNA) where: Base-Base interactions energy: -748.721 where: short stacking energy: -315.660 Base-Backbone interact. energy: -0.635 local terms energy: -350.965633 where: bonds (distance) C4'-P energy: -65.151 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1005.962709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.962709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.175170 (E_RNA) where: Base-Base interactions energy: -710.282 where: short stacking energy: -282.985 Base-Backbone interact. energy: -1.170 local terms energy: -294.723212 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -83.731 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1021.254390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.254390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.989627 (E_RNA) where: Base-Base interactions energy: -704.730 where: short stacking energy: -285.095 Base-Backbone interact. energy: -2.623 local terms energy: -314.636388 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -949.566419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.566419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.303485 (E_RNA) where: Base-Base interactions energy: -650.721 where: short stacking energy: -285.691 Base-Backbone interact. energy: -0.722 local terms energy: -299.861365 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -57.661 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -935.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.996893 (E_RNA) where: Base-Base interactions energy: -639.539 where: short stacking energy: -286.142 Base-Backbone interact. energy: -0.891 local terms energy: -296.566323 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -85.837 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -877.448179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.448179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.920072 (E_RNA) where: Base-Base interactions energy: -596.802 where: short stacking energy: -259.513 Base-Backbone interact. energy: -0.144 local terms energy: -281.974054 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -83.594 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -878.719310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.719310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.643162 (E_RNA) where: Base-Base interactions energy: -588.416 where: short stacking energy: -255.524 Base-Backbone interact. energy: -0.807 local terms energy: -291.420304 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -793.940505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.940505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.400876 (E_RNA) where: Base-Base interactions energy: -550.664 where: short stacking energy: -235.100 Base-Backbone interact. energy: -1.408 local terms energy: -243.328860 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -811.858686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.858686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.170158 (E_RNA) where: Base-Base interactions energy: -565.629 where: short stacking energy: -224.371 Base-Backbone interact. energy: 0.452 local terms energy: -246.993076 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1063.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.421406 (E_RNA) where: Base-Base interactions energy: -738.048 where: short stacking energy: -304.401 Base-Backbone interact. energy: 1.779 local terms energy: -328.152115 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -66.068 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -94.561 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1077.157797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.157797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.557977 (E_RNA) where: Base-Base interactions energy: -752.537 where: short stacking energy: -328.721 Base-Backbone interact. energy: 0.044 local terms energy: -325.065288 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -99.703 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1027.839185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.839185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.536794 (E_RNA) where: Base-Base interactions energy: -723.877 where: short stacking energy: -295.086 Base-Backbone interact. energy: 0.354 local terms energy: -305.013257 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1000.618814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.618814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.189683 (E_RNA) where: Base-Base interactions energy: -684.537 where: short stacking energy: -281.950 Base-Backbone interact. energy: -1.047 local terms energy: -315.605400 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -70.666 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -973.579270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.579270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.373199 (E_RNA) where: Base-Base interactions energy: -660.741 where: short stacking energy: -297.427 Base-Backbone interact. energy: -0.550 local terms energy: -313.082486 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -89.295 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -945.091831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.091831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.628216 (E_RNA) where: Base-Base interactions energy: -649.199 where: short stacking energy: -254.863 Base-Backbone interact. energy: 1.223 local terms energy: -297.651816 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -867.432822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.432822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.822167 (E_RNA) where: Base-Base interactions energy: -594.951 where: short stacking energy: -259.169 Base-Backbone interact. energy: -0.980 local terms energy: -271.891178 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -846.465385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.465385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.086164 (E_RNA) where: Base-Base interactions energy: -572.775 where: short stacking energy: -247.596 Base-Backbone interact. energy: -0.429 local terms energy: -274.882513 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -835.239178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.239178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.010088 (E_RNA) where: Base-Base interactions energy: -579.167 where: short stacking energy: -256.773 Base-Backbone interact. energy: 1.973 local terms energy: -258.815358 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -757.533030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.533030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.683526 (E_RNA) where: Base-Base interactions energy: -512.775 where: short stacking energy: -225.791 Base-Backbone interact. energy: -1.156 local terms energy: -246.751812 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1081.902965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.902965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.563920 (E_RNA) where: Base-Base interactions energy: -737.185 where: short stacking energy: -317.586 Base-Backbone interact. energy: -0.731 local terms energy: -344.647379 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -95.018 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1074.435925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.435925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.946357 (E_RNA) where: Base-Base interactions energy: -739.397 where: short stacking energy: -302.340 Base-Backbone interact. energy: -1.328 local terms energy: -334.221430 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -94.555 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1020.017011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.017011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.277651 (E_RNA) where: Base-Base interactions energy: -713.734 where: short stacking energy: -314.817 Base-Backbone interact. energy: 0.371 local terms energy: -307.913808 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -91.475 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -996.208909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.208909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.106856 (E_RNA) where: Base-Base interactions energy: -682.257 where: short stacking energy: -291.856 Base-Backbone interact. energy: -2.015 local terms energy: -312.835203 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -82.856 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -937.295497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.295497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.631766 (E_RNA) where: Base-Base interactions energy: -643.601 where: short stacking energy: -289.981 Base-Backbone interact. energy: -0.165 local terms energy: -293.865787 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -943.318565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.318565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.829025 (E_RNA) where: Base-Base interactions energy: -666.710 where: short stacking energy: -286.837 Base-Backbone interact. energy: -0.698 local terms energy: -276.420722 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -867.925061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.925061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.039106 (E_RNA) where: Base-Base interactions energy: -593.185 where: short stacking energy: -252.820 Base-Backbone interact. energy: -0.002 local terms energy: -276.852490 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -828.757111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.757111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.397306 (E_RNA) where: Base-Base interactions energy: -573.337 where: short stacking energy: -231.554 Base-Backbone interact. energy: -1.206 local terms energy: -255.854415 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -821.121831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.121831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.207205 (E_RNA) where: Base-Base interactions energy: -579.088 where: short stacking energy: -232.535 Base-Backbone interact. energy: -1.168 local terms energy: -242.951227 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -795.106990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.106990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.603883 (E_RNA) where: Base-Base interactions energy: -553.942 where: short stacking energy: -233.082 Base-Backbone interact. energy: -0.631 local terms energy: -242.031109 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -65.874 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1096.324077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.324077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.022554 (E_RNA) where: Base-Base interactions energy: -761.168 where: short stacking energy: -318.134 Base-Backbone interact. energy: -1.195 local terms energy: -334.659390 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -92.451 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1087.972475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.972475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.523493 (E_RNA) where: Base-Base interactions energy: -756.498 where: short stacking energy: -324.002 Base-Backbone interact. energy: -0.238 local terms energy: -331.786809 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1035.501393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.501393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.754502 (E_RNA) where: Base-Base interactions energy: -718.835 where: short stacking energy: -311.990 Base-Backbone interact. energy: -1.329 local terms energy: -315.590900 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -90.275 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1005.491141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.491141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.486232 (E_RNA) where: Base-Base interactions energy: -692.212 where: short stacking energy: -273.641 Base-Backbone interact. energy: -2.043 local terms energy: -312.231728 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -60.259 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -955.255473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.255473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.651870 (E_RNA) where: Base-Base interactions energy: -665.044 where: short stacking energy: -278.961 Base-Backbone interact. energy: 0.057 local terms energy: -291.665227 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -81.904 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -902.473551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.473551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.882648 (E_RNA) where: Base-Base interactions energy: -616.681 where: short stacking energy: -259.108 Base-Backbone interact. energy: -1.369 local terms energy: -285.832333 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -83.641 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -871.099871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.099871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.731272 (E_RNA) where: Base-Base interactions energy: -588.305 where: short stacking energy: -263.862 Base-Backbone interact. energy: -0.256 local terms energy: -283.170276 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -69.827 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -837.905215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.905215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.243109 (E_RNA) where: Base-Base interactions energy: -577.565 where: short stacking energy: -234.968 Base-Backbone interact. energy: 2.694 local terms energy: -264.372575 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -75.184 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -836.730365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.393135 (E_RNA) where: Base-Base interactions energy: -581.598 where: short stacking energy: -241.310 Base-Backbone interact. energy: -1.036 local terms energy: -255.759078 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -70.611 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -795.274611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.274611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.571506 (E_RNA) where: Base-Base interactions energy: -557.437 where: short stacking energy: -241.128 Base-Backbone interact. energy: 3.513 local terms energy: -242.647308 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1101.007685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.007685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.412987 (E_RNA) where: Base-Base interactions energy: -761.784 where: short stacking energy: -347.892 Base-Backbone interact. energy: -0.925 local terms energy: -339.703813 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -97.569 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1072.843898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.843898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.649579 (E_RNA) where: Base-Base interactions energy: -748.601 where: short stacking energy: -316.776 Base-Backbone interact. energy: -0.701 local terms energy: -324.347233 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -96.339 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: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1028.944514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.944514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.904561 (E_RNA) where: Base-Base interactions energy: -712.496 where: short stacking energy: -309.408 Base-Backbone interact. energy: -1.518 local terms energy: -315.890978 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -83.608 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -978.433461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.433461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.993594 (E_RNA) where: Base-Base interactions energy: -679.745 where: short stacking energy: -289.126 Base-Backbone interact. energy: -0.557 local terms energy: -298.692452 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -87.598 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -942.292655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.292655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.630968 (E_RNA) where: Base-Base interactions energy: -649.816 where: short stacking energy: -255.004 Base-Backbone interact. energy: -0.877 local terms energy: -291.938079 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -82.895 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -915.352833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.352833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.696055 (E_RNA) where: Base-Base interactions energy: -630.514 where: short stacking energy: -272.141 Base-Backbone interact. energy: -2.090 local terms energy: -284.091734 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -85.156 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -886.492892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.492892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.386142 (E_RNA) where: Base-Base interactions energy: -604.271 where: short stacking energy: -265.150 Base-Backbone interact. energy: -0.635 local terms energy: -282.480349 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -80.316 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -859.687884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.687884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.566856 (E_RNA) where: Base-Base interactions energy: -596.324 where: short stacking energy: -248.828 Base-Backbone interact. energy: -0.403 local terms energy: -264.840030 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -80.435 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -813.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.286031 (E_RNA) where: Base-Base interactions energy: -557.085 where: short stacking energy: -236.365 Base-Backbone interact. energy: -0.855 local terms energy: -256.346476 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -67.210 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -806.626932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.626932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.789842 (E_RNA) where: Base-Base interactions energy: -544.906 where: short stacking energy: -226.106 Base-Backbone interact. energy: -0.310 local terms energy: -262.574340 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1099.136241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.136241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.892468 (E_RNA) where: Base-Base interactions energy: -763.193 where: short stacking energy: -321.334 Base-Backbone interact. energy: -0.611 local terms energy: -336.088272 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -64.016 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -51.444 tors. eta vs tors. theta energy: -95.728 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1068.837315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.837315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.663098 (E_RNA) where: Base-Base interactions energy: -734.161 where: short stacking energy: -301.910 Base-Backbone interact. energy: 1.244 local terms energy: -336.745911 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -71.824 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -97.732 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1009.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.239737 (E_RNA) where: Base-Base interactions energy: -696.564 where: short stacking energy: -302.812 Base-Backbone interact. energy: -0.644 local terms energy: -313.031707 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -68.737 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -88.298 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -981.476254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.476254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.305279 (E_RNA) where: Base-Base interactions energy: -686.315 where: short stacking energy: -290.141 Base-Backbone interact. energy: -2.745 local terms energy: -293.245099 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -85.481 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: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -941.714242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.714242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.355660 (E_RNA) where: Base-Base interactions energy: -637.911 where: short stacking energy: -282.713 Base-Backbone interact. energy: -0.693 local terms energy: -303.751928 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -937.406497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.406497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.863030 (E_RNA) where: Base-Base interactions energy: -639.836 where: short stacking energy: -264.335 Base-Backbone interact. energy: -0.261 local terms energy: -298.766705 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -84.113 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -882.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.645832 (E_RNA) where: Base-Base interactions energy: -596.768 where: short stacking energy: -241.282 Base-Backbone interact. energy: -1.365 local terms energy: -285.512889 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -76.442 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -847.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.727930 (E_RNA) where: Base-Base interactions energy: -590.741 where: short stacking energy: -235.026 Base-Backbone interact. energy: 0.524 local terms energy: -258.510503 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -848.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.971064 (E_RNA) where: Base-Base interactions energy: -612.980 where: short stacking energy: -242.867 Base-Backbone interact. energy: -1.461 local terms energy: -235.530028 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -70.967 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -787.779294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.779294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.542926 (E_RNA) where: Base-Base interactions energy: -544.447 where: short stacking energy: -239.218 Base-Backbone interact. energy: -1.726 local terms energy: -243.370649 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1088.092431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.092431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.532870 (E_RNA) where: Base-Base interactions energy: -762.208 where: short stacking energy: -328.560 Base-Backbone interact. energy: 0.273 local terms energy: -326.598104 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -72.758 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -99.330 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1081.518727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.518727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.959760 (E_RNA) where: Base-Base interactions energy: -759.632 where: short stacking energy: -323.261 Base-Backbone interact. energy: -1.829 local terms energy: -320.498631 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -58.261 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -100.684 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1020.608001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.608001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.783200 (E_RNA) where: Base-Base interactions energy: -718.199 where: short stacking energy: -296.065 Base-Backbone interact. energy: -0.135 local terms energy: -303.449393 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -88.344 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -987.906577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.906577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.533975 (E_RNA) where: Base-Base interactions energy: -682.839 where: short stacking energy: -299.317 Base-Backbone interact. energy: -1.202 local terms energy: -304.493237 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -94.544 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -914.417602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.417602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.603142 (E_RNA) where: Base-Base interactions energy: -633.518 where: short stacking energy: -273.574 Base-Backbone interact. energy: -0.940 local terms energy: -280.145484 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -948.354722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.354722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.039131 (E_RNA) where: Base-Base interactions energy: -665.179 where: short stacking energy: -268.187 Base-Backbone interact. energy: -1.013 local terms energy: -282.847568 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -76.922 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -871.132019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.938310 (E_RNA) where: Base-Base interactions energy: -590.081 where: short stacking energy: -257.884 Base-Backbone interact. energy: -0.987 local terms energy: -280.870142 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -78.767 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -872.193177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.193177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.518349 (E_RNA) where: Base-Base interactions energy: -606.125 where: short stacking energy: -227.725 Base-Backbone interact. energy: -0.268 local terms energy: -267.124806 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -68.360 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -826.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.236121 (E_RNA) where: Base-Base interactions energy: -569.021 where: short stacking energy: -248.085 Base-Backbone interact. energy: -1.629 local terms energy: -257.586166 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -72.712 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -766.230283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.607792 (E_RNA) where: Base-Base interactions energy: -547.894 where: short stacking energy: -220.733 Base-Backbone interact. energy: -0.685 local terms energy: -220.028795 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1098.079341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.079341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.660527 (E_RNA) where: Base-Base interactions energy: -760.225 where: short stacking energy: -331.765 Base-Backbone interact. energy: -0.549 local terms energy: -337.887147 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -103.394 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1083.308294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.308294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.198333 (E_RNA) where: Base-Base interactions energy: -745.476 where: short stacking energy: -321.639 Base-Backbone interact. energy: -0.188 local terms energy: -338.534390 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -97.124 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1027.694946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.694946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.371756 (E_RNA) where: Base-Base interactions energy: -716.521 where: short stacking energy: -313.706 Base-Backbone interact. energy: -2.325 local terms energy: -309.526024 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -85.005 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -978.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.150135 (E_RNA) where: Base-Base interactions energy: -675.475 where: short stacking energy: -292.937 Base-Backbone interact. energy: -0.486 local terms energy: -303.189240 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -92.137 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -975.759786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.759786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.901115 (E_RNA) where: Base-Base interactions energy: -686.299 where: short stacking energy: -296.215 Base-Backbone interact. energy: -1.396 local terms energy: -289.205824 where: bonds (distance) C4'-P energy: -63.497 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -89.419 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -889.351323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.351323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.073393 (E_RNA) where: Base-Base interactions energy: -596.216 where: short stacking energy: -248.034 Base-Backbone interact. energy: -0.521 local terms energy: -293.336497 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -74.231 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -874.186038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.186038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.207042 (E_RNA) where: Base-Base interactions energy: -602.812 where: short stacking energy: -254.471 Base-Backbone interact. energy: 2.899 local terms energy: -275.294707 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -79.567 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -883.650816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.650816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.487385 (E_RNA) where: Base-Base interactions energy: -607.829 where: short stacking energy: -269.061 Base-Backbone interact. energy: -1.206 local terms energy: -275.452318 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -76.762 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -847.178432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.178432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.253783 (E_RNA) where: Base-Base interactions energy: -571.236 where: short stacking energy: -243.865 Base-Backbone interact. energy: 1.666 local terms energy: -278.683840 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -783.529363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.529363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.583752 (E_RNA) where: Base-Base interactions energy: -550.050 where: short stacking energy: -229.514 Base-Backbone interact. energy: -0.382 local terms energy: -235.151712 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1087.026416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.026416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.987924 (E_RNA) where: Base-Base interactions energy: -740.661 where: short stacking energy: -321.107 Base-Backbone interact. energy: -1.067 local terms energy: -346.259866 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -107.251 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1041.802889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.802889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.521740 (E_RNA) where: Base-Base interactions energy: -720.464 where: short stacking energy: -318.179 Base-Backbone interact. energy: -1.479 local terms energy: -320.578814 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -88.360 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1053.120911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.120911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.641274 (E_RNA) where: Base-Base interactions energy: -725.193 where: short stacking energy: -314.087 Base-Backbone interact. energy: -0.147 local terms energy: -328.302016 where: bonds (distance) C4'-P energy: -65.586 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -95.785 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -999.042118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.042118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.664018 (E_RNA) where: Base-Base interactions energy: -690.378 where: short stacking energy: -268.007 Base-Backbone interact. energy: -1.042 local terms energy: -308.244281 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -79.971 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -946.562003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.562003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.247079 (E_RNA) where: Base-Base interactions energy: -643.610 where: short stacking energy: -283.385 Base-Backbone interact. energy: -3.453 local terms energy: -300.183337 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -74.878 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -932.647247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.647247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.697544 (E_RNA) where: Base-Base interactions energy: -656.588 where: short stacking energy: -292.469 Base-Backbone interact. energy: -1.874 local terms energy: -275.235804 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -80.074 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: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -884.683450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.683450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.932664 (E_RNA) where: Base-Base interactions energy: -616.303 where: short stacking energy: -259.048 Base-Backbone interact. energy: -0.939 local terms energy: -267.691260 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -858.323898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.323898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.568379 (E_RNA) where: Base-Base interactions energy: -590.098 where: short stacking energy: -268.998 Base-Backbone interact. energy: -0.313 local terms energy: -270.157562 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -816.261497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.261497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.520702 (E_RNA) where: Base-Base interactions energy: -573.190 where: short stacking energy: -246.732 Base-Backbone interact. energy: -0.696 local terms energy: -248.634839 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -781.778337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.778337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.328862 (E_RNA) where: Base-Base interactions energy: -542.644 where: short stacking energy: -235.963 Base-Backbone interact. energy: -0.384 local terms energy: -241.300469 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1107.819032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.819032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.956834 (E_RNA) where: Base-Base interactions energy: -757.007 where: short stacking energy: -318.940 Base-Backbone interact. energy: -2.036 local terms energy: -349.914582 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -74.605 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -99.387 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1039.839338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.839338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.949469 (E_RNA) where: Base-Base interactions energy: -717.012 where: short stacking energy: -303.308 Base-Backbone interact. energy: -0.471 local terms energy: -323.466619 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -93.872 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1014.574673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.574673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.083058 (E_RNA) where: Base-Base interactions energy: -705.917 where: short stacking energy: -291.682 Base-Backbone interact. energy: 3.436 local terms energy: -312.601761 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -86.535 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1023.976115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.668979 (E_RNA) where: Base-Base interactions energy: -724.612 where: short stacking energy: -302.764 Base-Backbone interact. energy: -0.563 local terms energy: -299.493536 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -93.514 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -976.106978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.106978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.114701 (E_RNA) where: Base-Base interactions energy: -689.763 where: short stacking energy: -275.177 Base-Backbone interact. energy: -0.520 local terms energy: -286.831629 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -87.545 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -934.661439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.661439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.319756 (E_RNA) where: Base-Base interactions energy: -662.391 where: short stacking energy: -280.669 Base-Backbone interact. energy: -0.329 local terms energy: -273.599359 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -80.399 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -907.615523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.615523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.898924 (E_RNA) where: Base-Base interactions energy: -627.349 where: short stacking energy: -278.201 Base-Backbone interact. energy: -0.412 local terms energy: -281.137529 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -868.544331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.544331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.206551 (E_RNA) where: Base-Base interactions energy: -610.135 where: short stacking energy: -252.814 Base-Backbone interact. energy: -0.300 local terms energy: -258.771913 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -760.272189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.272189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.563007 (E_RNA) where: Base-Base interactions energy: -516.312 where: short stacking energy: -210.882 Base-Backbone interact. energy: -0.164 local terms energy: -247.086671 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -803.847857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.847857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.361289 (E_RNA) where: Base-Base interactions energy: -535.683 where: short stacking energy: -223.398 Base-Backbone interact. energy: -0.550 local terms energy: -271.128616 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1108.162444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.162444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.592456 (E_RNA) where: Base-Base interactions energy: -770.403 where: short stacking energy: -329.475 Base-Backbone interact. energy: -0.550 local terms energy: -338.639416 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -72.130 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -102.273 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1054.729606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.729606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.420468 (E_RNA) where: Base-Base interactions energy: -730.030 where: short stacking energy: -322.882 Base-Backbone interact. energy: -1.146 local terms energy: -324.244213 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -96.270 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1007.964607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.964607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.716449 (E_RNA) where: Base-Base interactions energy: -702.216 where: short stacking energy: -278.487 Base-Backbone interact. energy: 2.156 local terms energy: -308.656738 where: bonds (distance) C4'-P energy: -63.417 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -86.161 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -995.998397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.998397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.793532 (E_RNA) where: Base-Base interactions energy: -681.606 where: short stacking energy: -292.913 Base-Backbone interact. energy: -0.382 local terms energy: -314.806291 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -87.836 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1013.366271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.366271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.170690 (E_RNA) where: Base-Base interactions energy: -709.987 where: short stacking energy: -284.588 Base-Backbone interact. energy: -0.988 local terms energy: -303.195939 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -89.456 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -927.574013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.574013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.862025 (E_RNA) where: Base-Base interactions energy: -639.666 where: short stacking energy: -272.542 Base-Backbone interact. energy: -1.923 local terms energy: -287.272657 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -886.195301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.195301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.133254 (E_RNA) where: Base-Base interactions energy: -620.749 where: short stacking energy: -263.888 Base-Backbone interact. energy: -0.419 local terms energy: -265.964402 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -75.478 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -850.021402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.021402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.937465 (E_RNA) where: Base-Base interactions energy: -598.691 where: short stacking energy: -265.401 Base-Backbone interact. energy: -1.044 local terms energy: -252.201803 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -78.072 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -783.360495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.360495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.097085 (E_RNA) where: Base-Base interactions energy: -512.084 where: short stacking energy: -223.296 Base-Backbone interact. energy: -1.520 local terms energy: -273.493744 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -70.555 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: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -783.727104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.727104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.772326 (E_RNA) where: Base-Base interactions energy: -555.388 where: short stacking energy: -232.968 Base-Backbone interact. energy: -1.173 local terms energy: -228.211906 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -61.943 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1092.620818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.620818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.184966 (E_RNA) where: Base-Base interactions energy: -765.433 where: short stacking energy: -328.884 Base-Backbone interact. energy: -0.817 local terms energy: -326.934482 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -103.544 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1022.059066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.059066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.425373 (E_RNA) where: Base-Base interactions energy: -704.836 where: short stacking energy: -303.682 Base-Backbone interact. energy: -0.742 local terms energy: -316.848053 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -93.293 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1020.751914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.751914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.009930 (E_RNA) where: Base-Base interactions energy: -696.404 where: short stacking energy: -299.160 Base-Backbone interact. energy: -2.226 local terms energy: -322.379793 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1000.780932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.780932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.285335 (E_RNA) where: Base-Base interactions energy: -688.246 where: short stacking energy: -305.183 Base-Backbone interact. energy: -0.731 local terms energy: -312.308109 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -93.271 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1011.260682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.260682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.442969 (E_RNA) where: Base-Base interactions energy: -738.385 where: short stacking energy: -291.072 Base-Backbone interact. energy: -1.104 local terms energy: -272.954723 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -88.432 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -900.329664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.329664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.779926 (E_RNA) where: Base-Base interactions energy: -620.792 where: short stacking energy: -254.204 Base-Backbone interact. energy: -1.018 local terms energy: -278.970448 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -932.017280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.017280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.032739 (E_RNA) where: Base-Base interactions energy: -662.875 where: short stacking energy: -283.667 Base-Backbone interact. energy: 3.234 local terms energy: -273.391241 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -84.323 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -859.563009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.563009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.705603 (E_RNA) where: Base-Base interactions energy: -588.410 where: short stacking energy: -248.908 Base-Backbone interact. energy: -1.915 local terms energy: -270.380854 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -834.255679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.255679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.643004 (E_RNA) where: Base-Base interactions energy: -566.769 where: short stacking energy: -244.844 Base-Backbone interact. energy: -0.585 local terms energy: -270.288129 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -779.708655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.708655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.724176 (E_RNA) where: Base-Base interactions energy: -537.519 where: short stacking energy: -257.957 Base-Backbone interact. energy: 0.578 local terms energy: -248.783069 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1103.504332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.504332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.914984 (E_RNA) where: Base-Base interactions energy: -761.583 where: short stacking energy: -333.392 Base-Backbone interact. energy: -2.147 local terms energy: -340.184733 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -101.730 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1031.017522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.017522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.563866 (E_RNA) where: Base-Base interactions energy: -706.320 where: short stacking energy: -295.619 Base-Backbone interact. energy: -1.062 local terms energy: -324.181273 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -94.665 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1022.391841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.391841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.843753 (E_RNA) where: Base-Base interactions energy: -692.448 where: short stacking energy: -310.797 Base-Backbone interact. energy: -2.537 local terms energy: -327.858996 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -97.517 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1018.417863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.417863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.078558 (E_RNA) where: Base-Base interactions energy: -694.971 where: short stacking energy: -283.027 Base-Backbone interact. energy: -1.982 local terms energy: -322.125565 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -87.042 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -976.163661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.163661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.665370 (E_RNA) where: Base-Base interactions energy: -674.902 where: short stacking energy: -296.824 Base-Backbone interact. energy: -1.148 local terms energy: -300.615683 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -90.935 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -933.946603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.946603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.527252 (E_RNA) where: Base-Base interactions energy: -646.290 where: short stacking energy: -266.318 Base-Backbone interact. energy: -0.037 local terms energy: -288.200548 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -892.403637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.403637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.217616 (E_RNA) where: Base-Base interactions energy: -622.394 where: short stacking energy: -254.927 Base-Backbone interact. energy: 2.161 local terms energy: -273.985084 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -75.440 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -847.604304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.604304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.992609 (E_RNA) where: Base-Base interactions energy: -568.255 where: short stacking energy: -243.025 Base-Backbone interact. energy: -0.720 local terms energy: -279.018295 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -78.562 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -828.678390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.678390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.171548 (E_RNA) where: Base-Base interactions energy: -566.218 where: short stacking energy: -237.418 Base-Backbone interact. energy: 1.236 local terms energy: -264.189349 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -784.440659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.440659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.901894 (E_RNA) where: Base-Base interactions energy: -562.779 where: short stacking energy: -244.757 Base-Backbone interact. energy: 5.799 local terms energy: -229.922137 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1115.472318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.472318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.032476 (E_RNA) where: Base-Base interactions energy: -773.851 where: short stacking energy: -339.515 Base-Backbone interact. energy: -0.635 local terms energy: -341.547320 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -102.364 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1051.449258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.449258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.030190 (E_RNA) where: Base-Base interactions energy: -729.861 where: short stacking energy: -297.550 Base-Backbone interact. energy: -1.458 local terms energy: -320.711150 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -85.822 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1034.662543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.662543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.814322 (E_RNA) where: Base-Base interactions energy: -701.433 where: short stacking energy: -321.970 Base-Backbone interact. energy: -0.478 local terms energy: -333.903981 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -72.750 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -102.044 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1020.791654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.791654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.046461 (E_RNA) where: Base-Base interactions energy: -709.999 where: short stacking energy: -293.438 Base-Backbone interact. energy: -1.887 local terms energy: -309.160584 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -91.300 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -999.140920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.140920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.318546 (E_RNA) where: Base-Base interactions energy: -694.172 where: short stacking energy: -293.568 Base-Backbone interact. energy: -0.189 local terms energy: -305.957454 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -85.776 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -928.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.791878 (E_RNA) where: Base-Base interactions energy: -641.264 where: short stacking energy: -273.336 Base-Backbone interact. energy: -1.652 local terms energy: -286.875913 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -926.104921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.104921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.737601 (E_RNA) where: Base-Base interactions energy: -641.759 where: short stacking energy: -274.141 Base-Backbone interact. energy: 0.219 local terms energy: -285.198154 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -83.027 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -856.141402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.141402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.114832 (E_RNA) where: Base-Base interactions energy: -595.499 where: short stacking energy: -249.414 Base-Backbone interact. energy: -1.542 local terms energy: -260.073457 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -786.339713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.339713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.627311 (E_RNA) where: Base-Base interactions energy: -530.367 where: short stacking energy: -219.722 Base-Backbone interact. energy: -1.040 local terms energy: -257.220828 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -792.463308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.463308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.772268 (E_RNA) where: Base-Base interactions energy: -557.372 where: short stacking energy: -225.629 Base-Backbone interact. energy: -1.891 local terms energy: -234.509305 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1088.918320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.918320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.711441 (E_RNA) where: Base-Base interactions energy: -752.895 where: short stacking energy: -314.125 Base-Backbone interact. energy: -0.960 local terms energy: -335.856217 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -103.266 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1039.070526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.070526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.688166 (E_RNA) where: Base-Base interactions energy: -707.199 where: short stacking energy: -321.475 Base-Backbone interact. energy: -0.182 local terms energy: -332.306735 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -71.296 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -96.343 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1009.567392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.567392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.167259 (E_RNA) where: Base-Base interactions energy: -690.738 where: short stacking energy: -282.452 Base-Backbone interact. energy: -2.060 local terms energy: -317.368961 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -89.500 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1006.743702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.743702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.534955 (E_RNA) where: Base-Base interactions energy: -709.525 where: short stacking energy: -309.880 Base-Backbone interact. energy: 2.848 local terms energy: -300.857424 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -94.061 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -969.194303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.194303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.850066 (E_RNA) where: Base-Base interactions energy: -695.605 where: short stacking energy: -291.299 Base-Backbone interact. energy: 0.377 local terms energy: -274.621769 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -85.594 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -942.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.982755 (E_RNA) where: Base-Base interactions energy: -645.227 where: short stacking energy: -264.179 Base-Backbone interact. energy: -0.102 local terms energy: -298.653551 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -89.987 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -916.060782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.060782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.124496 (E_RNA) where: Base-Base interactions energy: -627.339 where: short stacking energy: -257.495 Base-Backbone interact. energy: 2.949 local terms energy: -292.734660 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -88.173 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -855.720916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.720916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.093234 (E_RNA) where: Base-Base interactions energy: -576.898 where: short stacking energy: -251.177 Base-Backbone interact. energy: -1.264 local terms energy: -278.931172 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -80.942 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -821.031163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.031163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.590592 (E_RNA) where: Base-Base interactions energy: -566.180 where: short stacking energy: -243.342 Base-Backbone interact. energy: -1.277 local terms energy: -255.134002 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -71.590 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -806.923190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.923190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.185418 (E_RNA) where: Base-Base interactions energy: -555.747 where: short stacking energy: -234.548 Base-Backbone interact. energy: 0.747 local terms energy: -254.185016 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -68.357 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1096.434861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.434861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.867069 (E_RNA) where: Base-Base interactions energy: -762.962 where: short stacking energy: -334.785 Base-Backbone interact. energy: -0.056 local terms energy: -333.849136 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -97.584 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1034.741253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.741253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.133977 (E_RNA) where: Base-Base interactions energy: -696.240 where: short stacking energy: -307.977 Base-Backbone interact. energy: -0.128 local terms energy: -339.766276 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -89.473 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1043.725183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.725183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.795752 (E_RNA) where: Base-Base interactions energy: -726.325 where: short stacking energy: -313.185 Base-Backbone interact. energy: -1.413 local terms energy: -317.057752 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -86.523 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -991.752223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.752223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.581307 (E_RNA) where: Base-Base interactions energy: -699.225 where: short stacking energy: -296.570 Base-Backbone interact. energy: -1.336 local terms energy: -292.020332 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -91.712 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -965.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.208989 (E_RNA) where: Base-Base interactions energy: -682.054 where: short stacking energy: -283.400 Base-Backbone interact. energy: -0.206 local terms energy: -283.948695 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -965.672762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.672762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.580402 (E_RNA) where: Base-Base interactions energy: -669.542 where: short stacking energy: -286.750 Base-Backbone interact. energy: -1.188 local terms energy: -296.850767 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -92.152 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -910.149288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.149288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.235278 (E_RNA) where: Base-Base interactions energy: -638.655 where: short stacking energy: -275.603 Base-Backbone interact. energy: -0.507 local terms energy: -273.072818 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -825.768949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.768949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.943331 (E_RNA) where: Base-Base interactions energy: -561.839 where: short stacking energy: -237.397 Base-Backbone interact. energy: 1.256 local terms energy: -266.359593 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -71.638 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -819.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.282461 (E_RNA) where: Base-Base interactions energy: -574.271 where: short stacking energy: -252.401 Base-Backbone interact. energy: 0.138 local terms energy: -246.150090 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -774.120800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.120800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.300579 (E_RNA) where: Base-Base interactions energy: -529.499 where: short stacking energy: -212.238 Base-Backbone interact. energy: -2.533 local terms energy: -244.268434 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1100.077447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.077447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.500814 (E_RNA) where: Base-Base interactions energy: -761.412 where: short stacking energy: -335.712 Base-Backbone interact. energy: -0.600 local terms energy: -338.488994 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -68.678 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -98.780 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1051.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.304597 (E_RNA) where: Base-Base interactions energy: -718.496 where: short stacking energy: -322.040 Base-Backbone interact. energy: -0.791 local terms energy: -333.018052 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -106.835 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1044.474632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.474632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.051693 (E_RNA) where: Base-Base interactions energy: -719.113 where: short stacking energy: -308.070 Base-Backbone interact. energy: -0.674 local terms energy: -325.264867 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -100.043 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1008.984038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.984038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.290095 (E_RNA) where: Base-Base interactions energy: -683.792 where: short stacking energy: -301.614 Base-Backbone interact. energy: -1.090 local terms energy: -325.408027 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -975.948506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.948506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.272631 (E_RNA) where: Base-Base interactions energy: -682.572 where: short stacking energy: -284.536 Base-Backbone interact. energy: -2.441 local terms energy: -291.258970 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1002.956619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.956619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.367158 (E_RNA) where: Base-Base interactions energy: -702.637 where: short stacking energy: -287.379 Base-Backbone interact. energy: -2.254 local terms energy: -299.475769 where: bonds (distance) C4'-P energy: -58.586 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -896.333121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.333121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.860472 (E_RNA) where: Base-Base interactions energy: -613.839 where: short stacking energy: -267.114 Base-Backbone interact. energy: -2.491 local terms energy: -280.530697 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -834.338263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.338263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.990869 (E_RNA) where: Base-Base interactions energy: -577.729 where: short stacking energy: -235.876 Base-Backbone interact. energy: -0.427 local terms energy: -256.835434 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -811.781677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.781677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.843949 (E_RNA) where: Base-Base interactions energy: -552.454 where: short stacking energy: -239.005 Base-Backbone interact. energy: -2.890 local terms energy: -257.500588 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -70.595 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -801.178844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.178844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.770521 (E_RNA) where: Base-Base interactions energy: -565.730 where: short stacking energy: -244.848 Base-Backbone interact. energy: -0.644 local terms energy: -235.397156 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1080.827607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.827607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.885891 (E_RNA) where: Base-Base interactions energy: -754.457 where: short stacking energy: -313.382 Base-Backbone interact. energy: -1.065 local terms energy: -326.364195 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -100.042 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1046.490265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.490265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.062794 (E_RNA) where: Base-Base interactions energy: -724.013 where: short stacking energy: -319.430 Base-Backbone interact. energy: -0.376 local terms energy: -322.674156 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -71.673 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -100.213 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1038.470632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.470632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.312261 (E_RNA) where: Base-Base interactions energy: -732.044 where: short stacking energy: -328.457 Base-Backbone interact. energy: -0.859 local terms energy: -306.409153 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -90.833 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1002.754741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.754741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.354961 (E_RNA) where: Base-Base interactions energy: -688.481 where: short stacking energy: -304.512 Base-Backbone interact. energy: -0.058 local terms energy: -314.815464 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -93.371 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1012.313550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.313550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.919707 (E_RNA) where: Base-Base interactions energy: -735.915 where: short stacking energy: -301.237 Base-Backbone interact. energy: -1.435 local terms energy: -275.569124 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -918.077651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.077651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.969003 (E_RNA) where: Base-Base interactions energy: -616.120 where: short stacking energy: -274.589 Base-Backbone interact. energy: -0.174 local terms energy: -302.674912 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -78.325 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -880.031773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.031773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.142150 (E_RNA) where: Base-Base interactions energy: -590.394 where: short stacking energy: -258.555 Base-Backbone interact. energy: -0.386 local terms energy: -290.362348 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -851.278134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.278134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.326993 (E_RNA) where: Base-Base interactions energy: -573.955 where: short stacking energy: -244.901 Base-Backbone interact. energy: -0.453 local terms energy: -277.918886 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -77.181 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -809.325905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.325905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.998263 (E_RNA) where: Base-Base interactions energy: -557.808 where: short stacking energy: -230.714 Base-Backbone interact. energy: -0.642 local terms energy: -253.548765 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -788.610656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.610656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.489308 (E_RNA) where: Base-Base interactions energy: -564.161 where: short stacking energy: -233.309 Base-Backbone interact. energy: 1.926 local terms energy: -228.253947 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1095.033862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.033862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.245764 (E_RNA) where: Base-Base interactions energy: -772.262 where: short stacking energy: -333.458 Base-Backbone interact. energy: -1.658 local terms energy: -321.325847 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -95.400 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1041.583107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.583107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.881863 (E_RNA) where: Base-Base interactions energy: -711.535 where: short stacking energy: -304.460 Base-Backbone interact. energy: -0.509 local terms energy: -329.837753 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -96.535 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1027.440147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.440147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.105034 (E_RNA) where: Base-Base interactions energy: -708.535 where: short stacking energy: -295.920 Base-Backbone interact. energy: -0.467 local terms energy: -319.103153 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -62.252 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1021.212362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.212362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.770433 (E_RNA) where: Base-Base interactions energy: -713.696 where: short stacking energy: -270.531 Base-Backbone interact. energy: -1.057 local terms energy: -307.017696 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -85.766 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -975.015890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.015890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.015598 (E_RNA) where: Base-Base interactions energy: -675.717 where: short stacking energy: -288.642 Base-Backbone interact. energy: -1.837 local terms energy: -298.462155 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -90.997 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -939.165589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.165589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.136529 (E_RNA) where: Base-Base interactions energy: -644.404 where: short stacking energy: -262.483 Base-Backbone interact. energy: 0.272 local terms energy: -296.004875 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -89.617 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -867.146582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.146582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.077199 (E_RNA) where: Base-Base interactions energy: -614.797 where: short stacking energy: -274.089 Base-Backbone interact. energy: -0.449 local terms energy: -253.831875 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -855.436979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.436979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.443708 (E_RNA) where: Base-Base interactions energy: -579.635 where: short stacking energy: -246.391 Base-Backbone interact. energy: -0.649 local terms energy: -276.159530 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -841.508311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.508311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.016589 (E_RNA) where: Base-Base interactions energy: -563.480 where: short stacking energy: -225.963 Base-Backbone interact. energy: -2.206 local terms energy: -277.330320 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -72.878 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -794.204267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.204267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.608195 (E_RNA) where: Base-Base interactions energy: -542.307 where: short stacking energy: -233.615 Base-Backbone interact. energy: -1.426 local terms energy: -251.875022 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1091.118291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.118291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.140133 (E_RNA) where: Base-Base interactions energy: -751.780 where: short stacking energy: -324.924 Base-Backbone interact. energy: -0.154 local terms energy: -340.206288 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -103.887 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1031.233988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.233988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.613847 (E_RNA) where: Base-Base interactions energy: -708.566 where: short stacking energy: -306.669 Base-Backbone interact. energy: -1.698 local terms energy: -321.350017 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -97.290 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1038.263611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.263611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.062527 (E_RNA) where: Base-Base interactions energy: -732.903 where: short stacking energy: -287.270 Base-Backbone interact. energy: 0.623 local terms energy: -306.782302 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -92.297 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1005.169137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.169137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.679241 (E_RNA) where: Base-Base interactions energy: -699.203 where: short stacking energy: -296.212 Base-Backbone interact. energy: -0.612 local terms energy: -305.863949 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -969.630695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.630695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.520917 (E_RNA) where: Base-Base interactions energy: -663.080 where: short stacking energy: -288.312 Base-Backbone interact. energy: 2.595 local terms energy: -310.035885 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -949.024752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.024752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.015890 (E_RNA) where: Base-Base interactions energy: -640.305 where: short stacking energy: -271.115 Base-Backbone interact. energy: -0.618 local terms energy: -309.092923 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -62.490 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -76.989 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -869.663523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.663523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.791345 (E_RNA) where: Base-Base interactions energy: -610.629 where: short stacking energy: -255.730 Base-Backbone interact. energy: -1.858 local terms energy: -258.304460 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -78.597 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -863.597028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.597028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.834464 (E_RNA) where: Base-Base interactions energy: -591.783 where: short stacking energy: -271.780 Base-Backbone interact. energy: 0.654 local terms energy: -274.705667 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -812.113078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.113078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.756105 (E_RNA) where: Base-Base interactions energy: -566.903 where: short stacking energy: -253.515 Base-Backbone interact. energy: 1.880 local terms energy: -253.733735 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -71.671 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -812.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.927161 (E_RNA) where: Base-Base interactions energy: -558.986 where: short stacking energy: -237.049 Base-Backbone interact. energy: 0.309 local terms energy: -255.249746 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -69.799 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1080.364060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.364060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.200065 (E_RNA) where: Base-Base interactions energy: -746.300 where: short stacking energy: -320.865 Base-Backbone interact. energy: -0.658 local terms energy: -334.241592 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -93.173 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1065.877670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.877670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.154176 (E_RNA) where: Base-Base interactions energy: -741.979 where: short stacking energy: -308.402 Base-Backbone interact. energy: -0.805 local terms energy: -324.369829 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -71.018 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -93.883 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1015.514785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.514785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.138472 (E_RNA) where: Base-Base interactions energy: -711.508 where: short stacking energy: -307.634 Base-Backbone interact. energy: -0.737 local terms energy: -303.893671 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -90.387 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1007.486540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.486540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.433181 (E_RNA) where: Base-Base interactions energy: -696.020 where: short stacking energy: -303.504 Base-Backbone interact. energy: 0.733 local terms energy: -313.146158 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -89.884 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -985.231232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.231232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.799507 (E_RNA) where: Base-Base interactions energy: -692.742 where: short stacking energy: -304.969 Base-Backbone interact. energy: -0.729 local terms energy: -292.328428 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -91.485 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -921.378915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.378915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.501584 (E_RNA) where: Base-Base interactions energy: -638.218 where: short stacking energy: -263.702 Base-Backbone interact. energy: -1.697 local terms energy: -283.586335 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -853.594717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.594717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.229016 (E_RNA) where: Base-Base interactions energy: -577.127 where: short stacking energy: -237.015 Base-Backbone interact. energy: -0.602 local terms energy: -277.500920 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -80.408 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -860.399508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.399508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.045261 (E_RNA) where: Base-Base interactions energy: -568.740 where: short stacking energy: -235.760 Base-Backbone interact. energy: -0.072 local terms energy: -293.233891 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -51.540 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -865.316107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.316107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.125083 (E_RNA) where: Base-Base interactions energy: -573.475 where: short stacking energy: -242.660 Base-Backbone interact. energy: -2.159 local terms energy: -290.491066 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -79.610 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -802.706954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.706954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.758098 (E_RNA) where: Base-Base interactions energy: -540.385 where: short stacking energy: -231.247 Base-Backbone interact. energy: -0.579 local terms energy: -263.794957 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1099.999746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.999746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.641426 (E_RNA) where: Base-Base interactions energy: -757.484 where: short stacking energy: -325.652 Base-Backbone interact. energy: -0.746 local terms energy: -342.410895 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -98.335 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1056.669828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.669828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.292587 (E_RNA) where: Base-Base interactions energy: -741.482 where: short stacking energy: -299.397 Base-Backbone interact. energy: -1.221 local terms energy: -314.589219 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -46.692 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1034.573941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.573941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.245343 (E_RNA) where: Base-Base interactions energy: -705.654 where: short stacking energy: -303.556 Base-Backbone interact. energy: 0.572 local terms energy: -330.163477 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -991.964226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.964226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.081360 (E_RNA) where: Base-Base interactions energy: -685.101 where: short stacking energy: -294.639 Base-Backbone interact. energy: -1.871 local terms energy: -306.109341 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -86.324 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -984.940416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.940416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.083527 (E_RNA) where: Base-Base interactions energy: -687.424 where: short stacking energy: -290.739 Base-Backbone interact. energy: 0.093 local terms energy: -298.752993 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -85.960 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -949.340294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.340294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.549490 (E_RNA) where: Base-Base interactions energy: -667.400 where: short stacking energy: -276.906 Base-Backbone interact. energy: 0.831 local terms energy: -284.980713 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -861.532809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.532809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.026729 (E_RNA) where: Base-Base interactions energy: -587.315 where: short stacking energy: -251.920 Base-Backbone interact. energy: -0.994 local terms energy: -274.717036 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -77.328 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -832.847167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.847167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.376485 (E_RNA) where: Base-Base interactions energy: -575.105 where: short stacking energy: -248.310 Base-Backbone interact. energy: -0.736 local terms energy: -258.535536 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -808.834545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.834545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.539192 (E_RNA) where: Base-Base interactions energy: -570.773 where: short stacking energy: -241.227 Base-Backbone interact. energy: 2.913 local terms energy: -242.679759 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -795.012955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.012955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.012213 (E_RNA) where: Base-Base interactions energy: -547.513 where: short stacking energy: -238.113 Base-Backbone interact. energy: 6.703 local terms energy: -257.202397 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1078.613228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.613228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.316057 (E_RNA) where: Base-Base interactions energy: -741.398 where: short stacking energy: -314.593 Base-Backbone interact. energy: -1.612 local terms energy: -336.306225 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -99.235 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1055.821346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.821346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.147783 (E_RNA) where: Base-Base interactions energy: -727.514 where: short stacking energy: -295.736 Base-Backbone interact. energy: -0.928 local terms energy: -327.705708 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -54.321 tors. eta vs tors. theta energy: -89.966 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1042.755614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.755614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.695395 (E_RNA) where: Base-Base interactions energy: -724.648 where: short stacking energy: -315.410 Base-Backbone interact. energy: -0.356 local terms energy: -318.691300 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -953.383919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.383919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.051600 (E_RNA) where: Base-Base interactions energy: -659.491 where: short stacking energy: -293.393 Base-Backbone interact. energy: -0.730 local terms energy: -293.831139 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -90.104 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -965.879876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.879876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.062772 (E_RNA) where: Base-Base interactions energy: -681.167 where: short stacking energy: -292.492 Base-Backbone interact. energy: -0.361 local terms energy: -285.534566 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -938.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.306480 (E_RNA) where: Base-Base interactions energy: -634.549 where: short stacking energy: -288.305 Base-Backbone interact. energy: -0.701 local terms energy: -304.056191 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -88.502 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -864.857982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.857982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.805983 (E_RNA) where: Base-Base interactions energy: -588.509 where: short stacking energy: -258.412 Base-Backbone interact. energy: -0.230 local terms energy: -277.067500 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -80.024 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -854.485156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.938447 (E_RNA) where: Base-Base interactions energy: -588.447 where: short stacking energy: -258.097 Base-Backbone interact. energy: -0.724 local terms energy: -265.767686 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -824.027728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.027728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.536811 (E_RNA) where: Base-Base interactions energy: -583.539 where: short stacking energy: -244.752 Base-Backbone interact. energy: -2.514 local terms energy: -239.483912 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -70.357 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -830.610520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.610520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.966978 (E_RNA) where: Base-Base interactions energy: -565.868 where: short stacking energy: -247.680 Base-Backbone interact. energy: -0.426 local terms energy: -265.673510 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -66.837 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1089.405553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.405553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.003886 (E_RNA) where: Base-Base interactions energy: -759.833 where: short stacking energy: -333.128 Base-Backbone interact. energy: -0.103 local terms energy: -330.067602 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -101.648 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1059.246440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.246440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.132529 (E_RNA) where: Base-Base interactions energy: -735.134 where: short stacking energy: -307.784 Base-Backbone interact. energy: -1.085 local terms energy: -323.913366 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -89.830 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1044.932847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.932847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.467153 (E_RNA) where: Base-Base interactions energy: -722.566 where: short stacking energy: -300.872 Base-Backbone interact. energy: -0.316 local terms energy: -322.584227 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -96.782 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -971.846135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.846135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.277891 (E_RNA) where: Base-Base interactions energy: -653.297 where: short stacking energy: -292.268 Base-Backbone interact. energy: -0.404 local terms energy: -319.577191 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -94.114 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -948.764156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.764156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.382548 (E_RNA) where: Base-Base interactions energy: -648.173 where: short stacking energy: -288.730 Base-Backbone interact. energy: -0.462 local terms energy: -301.747654 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -89.706 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -952.987225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.987225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.135087 (E_RNA) where: Base-Base interactions energy: -652.149 where: short stacking energy: -277.018 Base-Backbone interact. energy: -1.231 local terms energy: -300.754777 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -876.885115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.885115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.461305 (E_RNA) where: Base-Base interactions energy: -601.137 where: short stacking energy: -254.716 Base-Backbone interact. energy: -1.501 local terms energy: -275.823070 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -74.858 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: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -839.062538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.062538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.883088 (E_RNA) where: Base-Base interactions energy: -587.278 where: short stacking energy: -257.395 Base-Backbone interact. energy: -1.089 local terms energy: -251.516921 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -66.224 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -830.192921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.192921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.382298 (E_RNA) where: Base-Base interactions energy: -566.084 where: short stacking energy: -235.998 Base-Backbone interact. energy: 1.237 local terms energy: -266.535230 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -777.418158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.418158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.159426 (E_RNA) where: Base-Base interactions energy: -537.585 where: short stacking energy: -221.571 Base-Backbone interact. energy: -0.993 local terms energy: -240.581637 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1101.822311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.822311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.460032 (E_RNA) where: Base-Base interactions energy: -758.616 where: short stacking energy: -336.615 Base-Backbone interact. energy: -0.922 local terms energy: -343.921340 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -102.879 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1065.352775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.352775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.529983 (E_RNA) where: Base-Base interactions energy: -721.325 where: short stacking energy: -310.143 Base-Backbone interact. energy: -1.037 local terms energy: -344.168436 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -98.390 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1038.560995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.560995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.577999 (E_RNA) where: Base-Base interactions energy: -724.853 where: short stacking energy: -294.368 Base-Backbone interact. energy: -0.309 local terms energy: -314.416495 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -69.629 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -90.289 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -991.164111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.164111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.051354 (E_RNA) where: Base-Base interactions energy: -669.389 where: short stacking energy: -290.786 Base-Backbone interact. energy: -0.318 local terms energy: -322.344300 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -74.193 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -90.307 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -944.396515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.396515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.644017 (E_RNA) where: Base-Base interactions energy: -656.056 where: short stacking energy: -269.062 Base-Backbone interact. energy: 2.246 local terms energy: -291.834519 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -83.257 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -917.644956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.644956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.903384 (E_RNA) where: Base-Base interactions energy: -633.461 where: short stacking energy: -279.030 Base-Backbone interact. energy: -2.437 local terms energy: -283.005526 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -86.015 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -897.241125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.241125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.826444 (E_RNA) where: Base-Base interactions energy: -636.315 where: short stacking energy: -271.005 Base-Backbone interact. energy: -0.509 local terms energy: -262.002122 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -75.297 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: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -825.603549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.603549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.844691 (E_RNA) where: Base-Base interactions energy: -569.786 where: short stacking energy: -231.931 Base-Backbone interact. energy: -0.106 local terms energy: -256.953199 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -65.563 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -795.467036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.467036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.274740 (E_RNA) where: Base-Base interactions energy: -559.924 where: short stacking energy: -249.573 Base-Backbone interact. energy: 1.339 local terms energy: -239.689971 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -816.599987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.599987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.418103 (E_RNA) where: Base-Base interactions energy: -569.011 where: short stacking energy: -233.400 Base-Backbone interact. energy: -1.347 local terms energy: -247.059620 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1095.936011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.936011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.424772 (E_RNA) where: Base-Base interactions energy: -759.228 where: short stacking energy: -308.484 Base-Backbone interact. energy: -1.906 local terms energy: -335.290685 where: bonds (distance) C4'-P energy: -59.088 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -99.644 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1079.711241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.711241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.442050 (E_RNA) where: Base-Base interactions energy: -734.562 where: short stacking energy: -322.470 Base-Backbone interact. energy: 0.211 local terms energy: -346.091570 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -105.215 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1042.508935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.508935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.689643 (E_RNA) where: Base-Base interactions energy: -734.494 where: short stacking energy: -293.112 Base-Backbone interact. energy: 1.608 local terms energy: -310.803972 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -88.384 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -991.999715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.999715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.744454 (E_RNA) where: Base-Base interactions energy: -680.583 where: short stacking energy: -304.370 Base-Backbone interact. energy: -0.940 local terms energy: -311.220717 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -90.813 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -947.276380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.276380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.775909 (E_RNA) where: Base-Base interactions energy: -645.346 where: short stacking energy: -276.951 Base-Backbone interact. energy: -1.416 local terms energy: -303.014584 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -926.891275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.126811 (E_RNA) where: Base-Base interactions energy: -651.492 where: short stacking energy: -263.453 Base-Backbone interact. energy: 0.694 local terms energy: -277.328588 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -80.238 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -884.075160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.075160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.005879 (E_RNA) where: Base-Base interactions energy: -608.344 where: short stacking energy: -249.832 Base-Backbone interact. energy: -0.166 local terms energy: -276.495356 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -70.669 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -878.759861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.759861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.609758 (E_RNA) where: Base-Base interactions energy: -596.375 where: short stacking energy: -267.033 Base-Backbone interact. energy: -0.845 local terms energy: -282.390062 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -839.697520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.697520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.444082 (E_RNA) where: Base-Base interactions energy: -575.133 where: short stacking energy: -248.880 Base-Backbone interact. energy: -1.258 local terms energy: -264.053569 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -784.477069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.477069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.949611 (E_RNA) where: Base-Base interactions energy: -534.285 where: short stacking energy: -223.370 Base-Backbone interact. energy: 0.124 local terms energy: -256.788595 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 6.473 (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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1095.342852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.342852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.784799 (E_RNA) where: Base-Base interactions energy: -767.411 where: short stacking energy: -327.183 Base-Backbone interact. energy: -0.097 local terms energy: -328.277664 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -95.466 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1061.100418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.100418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.863522 (E_RNA) where: Base-Base interactions energy: -729.789 where: short stacking energy: -306.339 Base-Backbone interact. energy: -0.622 local terms energy: -331.452121 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -92.863 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1055.241533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.241533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.953837 (E_RNA) where: Base-Base interactions energy: -731.981 where: short stacking energy: -318.452 Base-Backbone interact. energy: -0.917 local terms energy: -323.056379 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -98.206 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1008.191905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.191905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.668830 (E_RNA) where: Base-Base interactions energy: -697.527 where: short stacking energy: -305.731 Base-Backbone interact. energy: 0.336 local terms energy: -311.478099 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -96.178 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -949.292027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.292027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.522582 (E_RNA) where: Base-Base interactions energy: -671.447 where: short stacking energy: -294.584 Base-Backbone interact. energy: -1.607 local terms energy: -276.468653 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -924.784291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.784291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.570981 (E_RNA) where: Base-Base interactions energy: -652.611 where: short stacking energy: -291.024 Base-Backbone interact. energy: -0.624 local terms energy: -272.335515 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -88.352 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -861.744253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.744253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.347170 (E_RNA) where: Base-Base interactions energy: -597.618 where: short stacking energy: -270.401 Base-Backbone interact. energy: -0.935 local terms energy: -264.794236 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -79.035 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -851.596583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.596583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.689366 (E_RNA) where: Base-Base interactions energy: -591.309 where: short stacking energy: -256.494 Base-Backbone interact. energy: -0.079 local terms energy: -262.301686 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -75.579 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -819.494056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.494056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.173699 (E_RNA) where: Base-Base interactions energy: -553.727 where: short stacking energy: -249.673 Base-Backbone interact. energy: -0.192 local terms energy: -268.254633 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -769.677561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.677561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.525218 (E_RNA) where: Base-Base interactions energy: -517.424 where: short stacking energy: -215.730 Base-Backbone interact. energy: -0.889 local terms energy: -254.212373 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1105.398553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.398553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.110781 (E_RNA) where: Base-Base interactions energy: -750.816 where: short stacking energy: -319.152 Base-Backbone interact. energy: -1.033 local terms energy: -354.261485 where: bonds (distance) C4'-P energy: -62.890 bonds (distance) P-C4' energy: -66.159 flat angles C4'-P-C4' energy: -69.754 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -102.757 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1073.723939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.723939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.670444 (E_RNA) where: Base-Base interactions energy: -742.032 where: short stacking energy: -312.702 Base-Backbone interact. energy: -1.699 local terms energy: -330.938657 where: bonds (distance) C4'-P energy: -61.498 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -98.236 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1042.692755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.692755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.411268 (E_RNA) where: Base-Base interactions energy: -718.459 where: short stacking energy: -317.429 Base-Backbone interact. energy: -1.770 local terms energy: -324.182907 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -63.533 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -100.079 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1014.663874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.663874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.649700 (E_RNA) where: Base-Base interactions energy: -703.059 where: short stacking energy: -320.907 Base-Backbone interact. energy: 0.576 local terms energy: -313.166617 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -96.498 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -950.025620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.025620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.792301 (E_RNA) where: Base-Base interactions energy: -638.232 where: short stacking energy: -288.163 Base-Backbone interact. energy: -0.411 local terms energy: -313.149734 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -86.777 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -922.421065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.421065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.070549 (E_RNA) where: Base-Base interactions energy: -621.918 where: short stacking energy: -263.996 Base-Backbone interact. energy: -0.692 local terms energy: -301.459936 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -82.770 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -830.880268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.880268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.843448 (E_RNA) where: Base-Base interactions energy: -564.100 where: short stacking energy: -241.428 Base-Backbone interact. energy: -0.882 local terms energy: -267.861580 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -857.244228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.244228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.799560 (E_RNA) where: Base-Base interactions energy: -607.111 where: short stacking energy: -252.234 Base-Backbone interact. energy: -1.055 local terms energy: -250.634011 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -822.065056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.065056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.440919 (E_RNA) where: Base-Base interactions energy: -568.535 where: short stacking energy: -240.189 Base-Backbone interact. energy: -0.693 local terms energy: -254.213086 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -766.118577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.118577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.740904 (E_RNA) where: Base-Base interactions energy: -526.303 where: short stacking energy: -216.978 Base-Backbone interact. energy: 0.730 local terms energy: -242.167241 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1103.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.727660 (E_RNA) where: Base-Base interactions energy: -764.679 where: short stacking energy: -336.040 Base-Backbone interact. energy: -0.866 local terms energy: -338.182833 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -105.968 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1067.555564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.555564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.042381 (E_RNA) where: Base-Base interactions energy: -732.967 where: short stacking energy: -310.167 Base-Backbone interact. energy: -1.485 local terms energy: -333.589886 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1051.700423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.700423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.333941 (E_RNA) where: Base-Base interactions energy: -722.653 where: short stacking energy: -310.001 Base-Backbone interact. energy: -0.463 local terms energy: -329.217653 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -103.277 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -990.722690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.722690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.741036 (E_RNA) where: Base-Base interactions energy: -679.908 where: short stacking energy: -279.040 Base-Backbone interact. energy: 0.181 local terms energy: -312.014308 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -89.592 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -969.069577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.069577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.621902 (E_RNA) where: Base-Base interactions energy: -661.640 where: short stacking energy: -283.474 Base-Backbone interact. energy: 0.851 local terms energy: -308.832619 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -89.234 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -951.680139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.680139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.395490 (E_RNA) where: Base-Base interactions energy: -661.718 where: short stacking energy: -289.663 Base-Backbone interact. energy: -1.113 local terms energy: -289.564914 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -820.974121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.974121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.068882 (E_RNA) where: Base-Base interactions energy: -558.178 where: short stacking energy: -242.694 Base-Backbone interact. energy: -0.643 local terms energy: -264.247760 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -847.959918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.959918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.007681 (E_RNA) where: Base-Base interactions energy: -584.067 where: short stacking energy: -236.629 Base-Backbone interact. energy: 1.668 local terms energy: -266.609324 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -72.945 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -822.016706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.016706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.930122 (E_RNA) where: Base-Base interactions energy: -583.993 where: short stacking energy: -244.604 Base-Backbone interact. energy: -0.675 local terms energy: -238.261935 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -70.295 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -773.186456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.186456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.494837 (E_RNA) where: Base-Base interactions energy: -547.039 where: short stacking energy: -234.308 Base-Backbone interact. energy: -0.024 local terms energy: -229.432495 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1105.207424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.207424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.189818 (E_RNA) where: Base-Base interactions energy: -761.699 where: short stacking energy: -329.529 Base-Backbone interact. energy: -0.825 local terms energy: -343.665170 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -73.377 flat angles P-C4'-P energy: -57.572 tors. eta vs tors. theta energy: -106.631 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1079.285818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.285818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.426588 (E_RNA) where: Base-Base interactions energy: -759.325 where: short stacking energy: -323.701 Base-Backbone interact. energy: -1.933 local terms energy: -318.168837 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -91.369 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1056.418064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.418064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.434031 (E_RNA) where: Base-Base interactions energy: -731.462 where: short stacking energy: -317.903 Base-Backbone interact. energy: -0.188 local terms energy: -325.784512 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -51.980 tors. eta vs tors. theta energy: -98.882 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1004.136287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.136287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.212538 (E_RNA) where: Base-Base interactions energy: -696.711 where: short stacking energy: -290.727 Base-Backbone interact. energy: -0.130 local terms energy: -308.372076 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -89.222 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -978.016293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.016293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.941568 (E_RNA) where: Base-Base interactions energy: -671.559 where: short stacking energy: -285.933 Base-Backbone interact. energy: -0.332 local terms energy: -307.050641 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -67.871 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -83.317 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -935.389234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.389234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.790565 (E_RNA) where: Base-Base interactions energy: -643.545 where: short stacking energy: -268.933 Base-Backbone interact. energy: -0.977 local terms energy: -292.268454 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -83.956 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -870.957590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.957590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.675493 (E_RNA) where: Base-Base interactions energy: -586.970 where: short stacking energy: -249.930 Base-Backbone interact. energy: -1.126 local terms energy: -283.579294 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -858.249311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.249311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.854230 (E_RNA) where: Base-Base interactions energy: -598.021 where: short stacking energy: -260.821 Base-Backbone interact. energy: -0.568 local terms energy: -261.264961 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -67.022 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -75.381 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -816.440923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.440923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.444017 (E_RNA) where: Base-Base interactions energy: -572.427 where: short stacking energy: -238.733 Base-Backbone interact. energy: -0.851 local terms energy: -244.165667 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -796.500240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.500240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.560155 (E_RNA) where: Base-Base interactions energy: -533.340 where: short stacking energy: -231.062 Base-Backbone interact. energy: -1.051 local terms energy: -263.169226 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1101.007646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.007646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.521164 (E_RNA) where: Base-Base interactions energy: -769.699 where: short stacking energy: -328.455 Base-Backbone interact. energy: 0.515 local terms energy: -332.337789 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -96.078 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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1090.809132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.809132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.286079 (E_RNA) where: Base-Base interactions energy: -749.796 where: short stacking energy: -314.403 Base-Backbone interact. energy: -0.786 local terms energy: -340.704372 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -46.487 tors. eta vs tors. theta energy: -98.401 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1048.216503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.216503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.777722 (E_RNA) where: Base-Base interactions energy: -725.801 where: short stacking energy: -313.608 Base-Backbone interact. energy: -0.153 local terms energy: -322.824006 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -99.904 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -982.787323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.787323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.163426 (E_RNA) where: Base-Base interactions energy: -675.722 where: short stacking energy: -277.935 Base-Backbone interact. energy: 0.137 local terms energy: -307.577706 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -94.871 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -954.870074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.870074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.415737 (E_RNA) where: Base-Base interactions energy: -651.236 where: short stacking energy: -273.319 Base-Backbone interact. energy: -1.273 local terms energy: -302.906214 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -932.766435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.766435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.703549 (E_RNA) where: Base-Base interactions energy: -640.657 where: short stacking energy: -273.663 Base-Backbone interact. energy: -1.846 local terms energy: -291.200719 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -83.719 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -891.522829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.522829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.544837 (E_RNA) where: Base-Base interactions energy: -618.011 where: short stacking energy: -270.050 Base-Backbone interact. energy: -0.803 local terms energy: -273.730403 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -72.659 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -843.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.114668 (E_RNA) where: Base-Base interactions energy: -578.609 where: short stacking energy: -258.768 Base-Backbone interact. energy: 0.633 local terms energy: -267.138878 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -71.751 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -813.408030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.408030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.942547 (E_RNA) where: Base-Base interactions energy: -553.962 where: short stacking energy: -227.471 Base-Backbone interact. energy: -0.334 local terms energy: -259.645843 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -813.097037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.097037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.279966 (E_RNA) where: Base-Base interactions energy: -557.322 where: short stacking energy: -233.884 Base-Backbone interact. energy: 0.790 local terms energy: -259.748000 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -79.939 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1089.027383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.027383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.514949 (E_RNA) where: Base-Base interactions energy: -753.794 where: short stacking energy: -322.099 Base-Backbone interact. energy: -0.721 local terms energy: -335.000471 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -66.800 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -93.834 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1078.848554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.848554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.355060 (E_RNA) where: Base-Base interactions energy: -743.867 where: short stacking energy: -317.966 Base-Backbone interact. energy: -0.931 local terms energy: -334.556676 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -98.818 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1073.793823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.793823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.357110 (E_RNA) where: Base-Base interactions energy: -739.805 where: short stacking energy: -333.528 Base-Backbone interact. energy: -0.543 local terms energy: -334.008703 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -103.045 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1022.818125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.818125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.662844 (E_RNA) where: Base-Base interactions energy: -718.803 where: short stacking energy: -306.678 Base-Backbone interact. energy: 0.136 local terms energy: -304.995950 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -90.562 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -949.288455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.288455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.673682 (E_RNA) where: Base-Base interactions energy: -645.678 where: short stacking energy: -268.893 Base-Backbone interact. energy: -1.004 local terms energy: -302.991581 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -88.522 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -931.024780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.024780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.135074 (E_RNA) where: Base-Base interactions energy: -642.592 where: short stacking energy: -272.541 Base-Backbone interact. energy: 0.598 local terms energy: -290.141573 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -80.994 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -914.467504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.467504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.632745 (E_RNA) where: Base-Base interactions energy: -632.376 where: short stacking energy: -266.722 Base-Backbone interact. energy: -1.074 local terms energy: -282.183275 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -842.385423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.385423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.658860 (E_RNA) where: Base-Base interactions energy: -591.322 where: short stacking energy: -247.772 Base-Backbone interact. energy: -0.882 local terms energy: -251.455252 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -70.612 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -809.280530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.280530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.592619 (E_RNA) where: Base-Base interactions energy: -569.874 where: short stacking energy: -236.242 Base-Backbone interact. energy: -1.911 local terms energy: -238.807423 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -780.682334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.682334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.199041 (E_RNA) where: Base-Base interactions energy: -531.908 where: short stacking energy: -225.924 Base-Backbone interact. energy: -1.405 local terms energy: -250.886680 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -66.253 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1085.148106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.148106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.401132 (E_RNA) where: Base-Base interactions energy: -759.613 where: short stacking energy: -329.756 Base-Backbone interact. energy: -0.270 local terms energy: -325.517729 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -94.799 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1080.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.829390 (E_RNA) where: Base-Base interactions energy: -748.595 where: short stacking energy: -314.860 Base-Backbone interact. energy: -1.662 local terms energy: -330.572253 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -99.315 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1060.942608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.942608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.009383 (E_RNA) where: Base-Base interactions energy: -742.700 where: short stacking energy: -322.636 Base-Backbone interact. energy: -0.439 local terms energy: -318.870366 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -103.717 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1008.540032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.540032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.937863 (E_RNA) where: Base-Base interactions energy: -683.178 where: short stacking energy: -291.671 Base-Backbone interact. energy: -0.811 local terms energy: -324.948529 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1014.966748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.966748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.325814 (E_RNA) where: Base-Base interactions energy: -703.854 where: short stacking energy: -294.605 Base-Backbone interact. energy: -2.055 local terms energy: -310.416745 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -99.873 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -934.062459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.062459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.495035 (E_RNA) where: Base-Base interactions energy: -643.498 where: short stacking energy: -268.300 Base-Backbone interact. energy: -1.857 local terms energy: -289.140258 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -79.343 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -910.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.583495 (E_RNA) where: Base-Base interactions energy: -641.751 where: short stacking energy: -267.971 Base-Backbone interact. energy: -0.368 local terms energy: -269.463834 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -841.962624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.962624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.559199 (E_RNA) where: Base-Base interactions energy: -574.099 where: short stacking energy: -235.042 Base-Backbone interact. energy: 0.444 local terms energy: -268.904151 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -818.984962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.984962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.002242 (E_RNA) where: Base-Base interactions energy: -569.525 where: short stacking energy: -253.350 Base-Backbone interact. energy: 1.761 local terms energy: -253.238305 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -788.756413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.756413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.322038 (E_RNA) where: Base-Base interactions energy: -550.227 where: short stacking energy: -227.493 Base-Backbone interact. energy: -0.601 local terms energy: -239.494054 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -64.272 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1101.228789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.228789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.201945 (E_RNA) where: Base-Base interactions energy: -784.633 where: short stacking energy: -334.469 Base-Backbone interact. energy: -1.475 local terms energy: -316.094206 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -68.772 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -105.341 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1080.122248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.122248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.104717 (E_RNA) where: Base-Base interactions energy: -742.218 where: short stacking energy: -315.366 Base-Backbone interact. energy: -1.575 local terms energy: -337.310875 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -72.950 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -96.706 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1047.109450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.109450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.925081 (E_RNA) where: Base-Base interactions energy: -714.803 where: short stacking energy: -312.472 Base-Backbone interact. energy: -0.893 local terms energy: -332.229122 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -72.635 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -101.382 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -984.624369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.624369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.487572 (E_RNA) where: Base-Base interactions energy: -687.845 where: short stacking energy: -293.611 Base-Backbone interact. energy: -1.081 local terms energy: -297.561452 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1014.948668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.948668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.332571 (E_RNA) where: Base-Base interactions energy: -703.338 where: short stacking energy: -297.363 Base-Backbone interact. energy: -0.055 local terms energy: -311.940420 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -98.978 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -936.847122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.847122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.924038 (E_RNA) where: Base-Base interactions energy: -632.680 where: short stacking energy: -279.917 Base-Backbone interact. energy: -0.714 local terms energy: -304.530527 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -90.301 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -849.554911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.554911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.921184 (E_RNA) where: Base-Base interactions energy: -598.784 where: short stacking energy: -252.979 Base-Backbone interact. energy: 0.245 local terms energy: -252.381809 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -840.859521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.859521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.092134 (E_RNA) where: Base-Base interactions energy: -591.570 where: short stacking energy: -252.307 Base-Backbone interact. energy: -1.252 local terms energy: -249.270429 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -74.199 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -852.214562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.214562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.517774 (E_RNA) where: Base-Base interactions energy: -591.950 where: short stacking energy: -247.809 Base-Backbone interact. energy: -0.389 local terms energy: -262.178486 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -73.371 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -794.155787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.155787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.503758 (E_RNA) where: Base-Base interactions energy: -539.226 where: short stacking energy: -229.325 Base-Backbone interact. energy: -0.451 local terms energy: -256.826488 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1096.506714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.506714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.919957 (E_RNA) where: Base-Base interactions energy: -754.252 where: short stacking energy: -320.793 Base-Backbone interact. energy: -1.123 local terms energy: -341.544665 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -100.228 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1063.519130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.519130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.689934 (E_RNA) where: Base-Base interactions energy: -733.260 where: short stacking energy: -323.601 Base-Backbone interact. energy: -0.564 local terms energy: -330.866600 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -104.712 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1058.972267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.972267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.175273 (E_RNA) where: Base-Base interactions energy: -729.177 where: short stacking energy: -316.968 Base-Backbone interact. energy: -0.012 local terms energy: -330.986398 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -95.901 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1030.489235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.489235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.095341 (E_RNA) where: Base-Base interactions energy: -723.686 where: short stacking energy: -313.869 Base-Backbone interact. energy: -0.897 local terms energy: -306.512460 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -101.411 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -968.956883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.956883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.218696 (E_RNA) where: Base-Base interactions energy: -657.006 where: short stacking energy: -281.334 Base-Backbone interact. energy: -2.093 local terms energy: -312.120100 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -84.122 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: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -910.947436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.947436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.636855 (E_RNA) where: Base-Base interactions energy: -614.765 where: short stacking energy: -264.675 Base-Backbone interact. energy: -0.778 local terms energy: -296.093549 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -44.338 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -869.764387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.764387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.332875 (E_RNA) where: Base-Base interactions energy: -592.636 where: short stacking energy: -242.523 Base-Backbone interact. energy: 0.181 local terms energy: -277.878146 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -850.794689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.794689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.386267 (E_RNA) where: Base-Base interactions energy: -597.360 where: short stacking energy: -259.280 Base-Backbone interact. energy: 2.227 local terms energy: -257.253724 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -69.141 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -825.903878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.903878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.997208 (E_RNA) where: Base-Base interactions energy: -560.131 where: short stacking energy: -245.759 Base-Backbone interact. energy: 0.300 local terms energy: -268.165930 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -755.571145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.571145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.596207 (E_RNA) where: Base-Base interactions energy: -519.699 where: short stacking energy: -214.268 Base-Backbone interact. energy: -0.727 local terms energy: -237.170473 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -63.911 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1069.333252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.333252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.263351 (E_RNA) where: Base-Base interactions energy: -730.924 where: short stacking energy: -322.307 Base-Backbone interact. energy: -1.263 local terms energy: -338.076112 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -68.591 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -101.282 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1071.892954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.892954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.168327 (E_RNA) where: Base-Base interactions energy: -754.916 where: short stacking energy: -322.565 Base-Backbone interact. energy: -1.629 local terms energy: -315.622855 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1050.007316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.007316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.721417 (E_RNA) where: Base-Base interactions energy: -731.215 where: short stacking energy: -312.536 Base-Backbone interact. energy: -0.045 local terms energy: -319.461587 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -51.617 tors. eta vs tors. theta energy: -93.692 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1032.190716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.190716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.742575 (E_RNA) where: Base-Base interactions energy: -724.383 where: short stacking energy: -302.424 Base-Backbone interact. energy: -0.772 local terms energy: -307.587380 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -97.839 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -954.899485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.899485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.861462 (E_RNA) where: Base-Base interactions energy: -650.655 where: short stacking energy: -277.200 Base-Backbone interact. energy: -0.414 local terms energy: -304.792245 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -888.929260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.929260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.956262 (E_RNA) where: Base-Base interactions energy: -610.185 where: short stacking energy: -269.684 Base-Backbone interact. energy: -2.007 local terms energy: -277.764158 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -78.799 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: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -870.082991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.082991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.570947 (E_RNA) where: Base-Base interactions energy: -604.232 where: short stacking energy: -264.175 Base-Backbone interact. energy: -0.609 local terms energy: -266.730750 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -847.488683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.488683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.484249 (E_RNA) where: Base-Base interactions energy: -575.712 where: short stacking energy: -252.071 Base-Backbone interact. energy: -1.126 local terms energy: -271.645700 where: bonds (distance) C4'-P energy: -60.324 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -70.361 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -823.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.285744 (E_RNA) where: Base-Base interactions energy: -580.129 where: short stacking energy: -243.676 Base-Backbone interact. energy: -1.020 local terms energy: -244.136572 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -62.262 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -800.720691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.720691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.070187 (E_RNA) where: Base-Base interactions energy: -541.248 where: short stacking energy: -221.402 Base-Backbone interact. energy: -0.593 local terms energy: -260.228359 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -62.603 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1066.095855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.095855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.490954 (E_RNA) where: Base-Base interactions energy: -724.437 where: short stacking energy: -328.740 Base-Backbone interact. energy: -0.870 local terms energy: -341.184155 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1066.366935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.366935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.862551 (E_RNA) where: Base-Base interactions energy: -743.163 where: short stacking energy: -322.431 Base-Backbone interact. energy: -0.858 local terms energy: -322.841066 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -98.617 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1074.045249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.045249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.009225 (E_RNA) where: Base-Base interactions energy: -750.060 where: short stacking energy: -323.288 Base-Backbone interact. energy: -0.316 local terms energy: -324.633206 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -102.444 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1027.935713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.935713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.765430 (E_RNA) where: Base-Base interactions energy: -710.848 where: short stacking energy: -305.980 Base-Backbone interact. energy: -0.370 local terms energy: -317.548021 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -100.150 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -972.205751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.205751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.945383 (E_RNA) where: Base-Base interactions energy: -680.106 where: short stacking energy: -282.662 Base-Backbone interact. energy: -0.665 local terms energy: -292.174896 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -885.303776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.303776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.608491 (E_RNA) where: Base-Base interactions energy: -596.638 where: short stacking energy: -253.360 Base-Backbone interact. energy: -0.981 local terms energy: -288.989918 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -75.694 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: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -898.262125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.262125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.885668 (E_RNA) where: Base-Base interactions energy: -620.968 where: short stacking energy: -273.736 Base-Backbone interact. energy: -1.580 local terms energy: -277.337937 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -85.731 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -845.059653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.059653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.657012 (E_RNA) where: Base-Base interactions energy: -574.406 where: short stacking energy: -261.667 Base-Backbone interact. energy: -0.357 local terms energy: -271.893701 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -77.001 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -819.604908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.604908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.487552 (E_RNA) where: Base-Base interactions energy: -562.731 where: short stacking energy: -240.482 Base-Backbone interact. energy: -0.459 local terms energy: -259.298118 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -65.517 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -757.037819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.037819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.140325 (E_RNA) where: Base-Base interactions energy: -519.269 where: short stacking energy: -212.191 Base-Backbone interact. energy: 0.027 local terms energy: -241.899036 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1086.902650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.902650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.158381 (E_RNA) where: Base-Base interactions energy: -752.519 where: short stacking energy: -325.587 Base-Backbone interact. energy: -0.685 local terms energy: -333.953928 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -70.274 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -105.281 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1045.007606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.007606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.762111 (E_RNA) where: Base-Base interactions energy: -723.748 where: short stacking energy: -312.001 Base-Backbone interact. energy: -0.189 local terms energy: -321.825043 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -97.386 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1060.266953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.266953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.700112 (E_RNA) where: Base-Base interactions energy: -729.183 where: short stacking energy: -306.526 Base-Backbone interact. energy: -0.197 local terms energy: -332.320440 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -98.460 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1034.464216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.464216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.346070 (E_RNA) where: Base-Base interactions energy: -700.978 where: short stacking energy: -309.186 Base-Backbone interact. energy: -0.851 local terms energy: -334.516400 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -73.005 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -100.284 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -915.929759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.929759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.653171 (E_RNA) where: Base-Base interactions energy: -609.755 where: short stacking energy: -268.810 Base-Backbone interact. energy: -0.246 local terms energy: -306.652202 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -79.290 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: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -926.385041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.385041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.095155 (E_RNA) where: Base-Base interactions energy: -644.506 where: short stacking energy: -265.131 Base-Backbone interact. energy: 1.230 local terms energy: -284.819040 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -859.882721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.882721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.864953 (E_RNA) where: Base-Base interactions energy: -585.605 where: short stacking energy: -236.563 Base-Backbone interact. energy: -3.197 local terms energy: -272.062669 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -840.803941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.803941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.379072 (E_RNA) where: Base-Base interactions energy: -568.615 where: short stacking energy: -249.279 Base-Backbone interact. energy: 1.620 local terms energy: -275.384237 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -805.396398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.993857 (E_RNA) where: Base-Base interactions energy: -551.834 where: short stacking energy: -236.163 Base-Backbone interact. energy: -1.077 local terms energy: -253.083237 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -69.270 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -767.453775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.453775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.291691 (E_RNA) where: Base-Base interactions energy: -544.621 where: short stacking energy: -232.991 Base-Backbone interact. energy: -0.698 local terms energy: -225.972344 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: 3.838 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1085.870299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.870299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.586670 (E_RNA) where: Base-Base interactions energy: -755.936 where: short stacking energy: -313.134 Base-Backbone interact. energy: -3.209 local terms energy: -327.441913 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -99.993 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1050.390810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.390810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.763853 (E_RNA) where: Base-Base interactions energy: -711.896 where: short stacking energy: -318.852 Base-Backbone interact. energy: -1.258 local terms energy: -338.609770 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -94.984 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1046.878561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.878561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.581137 (E_RNA) where: Base-Base interactions energy: -726.020 where: short stacking energy: -309.931 Base-Backbone interact. energy: -1.090 local terms energy: -320.471194 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -98.014 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1034.302082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.302082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.998431 (E_RNA) where: Base-Base interactions energy: -722.341 where: short stacking energy: -299.546 Base-Backbone interact. energy: -1.414 local terms energy: -311.243442 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -92.515 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -902.246858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.246858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.644597 (E_RNA) where: Base-Base interactions energy: -611.525 where: short stacking energy: -254.487 Base-Backbone interact. energy: 0.442 local terms energy: -292.561297 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -75.860 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -914.801011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.801011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.562609 (E_RNA) where: Base-Base interactions energy: -616.415 where: short stacking energy: -259.526 Base-Backbone interact. energy: -1.583 local terms energy: -297.564473 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -865.538682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.538682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.930774 (E_RNA) where: Base-Base interactions energy: -578.023 where: short stacking energy: -251.526 Base-Backbone interact. energy: -1.567 local terms energy: -287.341060 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -75.890 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -854.280506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.280506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.631022 (E_RNA) where: Base-Base interactions energy: -580.348 where: short stacking energy: -249.925 Base-Backbone interact. energy: -0.139 local terms energy: -275.143762 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -80.231 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -816.919695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.919695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.373635 (E_RNA) where: Base-Base interactions energy: -560.079 where: short stacking energy: -227.319 Base-Backbone interact. energy: -1.002 local terms energy: -257.291917 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -790.297034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.297034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.069747 (E_RNA) where: Base-Base interactions energy: -557.757 where: short stacking energy: -234.844 Base-Backbone interact. energy: 1.528 local terms energy: -234.840842 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -67.355 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1089.011804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.011804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.234470 (E_RNA) where: Base-Base interactions energy: -774.058 where: short stacking energy: -335.253 Base-Backbone interact. energy: -0.818 local terms energy: -314.358067 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -102.446 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1060.367714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.367714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.108574 (E_RNA) where: Base-Base interactions energy: -722.724 where: short stacking energy: -312.739 Base-Backbone interact. energy: -1.211 local terms energy: -337.174068 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1048.591051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.591051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.906558 (E_RNA) where: Base-Base interactions energy: -724.980 where: short stacking energy: -305.564 Base-Backbone interact. energy: -0.982 local terms energy: -322.944072 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -96.172 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1000.936245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.936245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.615495 (E_RNA) where: Base-Base interactions energy: -695.654 where: short stacking energy: -295.043 Base-Backbone interact. energy: -0.888 local terms energy: -305.073240 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -93.594 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -946.648265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.648265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.153726 (E_RNA) where: Base-Base interactions energy: -651.236 where: short stacking energy: -293.777 Base-Backbone interact. energy: -1.274 local terms energy: -295.643695 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -85.385 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -906.167632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.167632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.800736 (E_RNA) where: Base-Base interactions energy: -628.669 where: short stacking energy: -264.878 Base-Backbone interact. energy: -1.101 local terms energy: -277.030714 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -865.172159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.172159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.260638 (E_RNA) where: Base-Base interactions energy: -578.164 where: short stacking energy: -255.278 Base-Backbone interact. energy: -0.405 local terms energy: -289.691901 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -839.415325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.415325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.159209 (E_RNA) where: Base-Base interactions energy: -576.641 where: short stacking energy: -240.772 Base-Backbone interact. energy: -0.995 local terms energy: -262.523354 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -825.929153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.929153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.134069 (E_RNA) where: Base-Base interactions energy: -568.281 where: short stacking energy: -246.255 Base-Backbone interact. energy: -1.116 local terms energy: -257.736992 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -65.586 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -801.305747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.305747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.262456 (E_RNA) where: Base-Base interactions energy: -550.499 where: short stacking energy: -230.582 Base-Backbone interact. energy: -1.795 local terms energy: -249.967916 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1103.779961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.779961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.223287 (E_RNA) where: Base-Base interactions energy: -771.313 where: short stacking energy: -341.840 Base-Backbone interact. energy: -2.238 local terms energy: -330.671995 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -99.958 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1060.331917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.331917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.593209 (E_RNA) where: Base-Base interactions energy: -744.769 where: short stacking energy: -311.766 Base-Backbone interact. energy: 0.266 local terms energy: -316.089767 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -92.715 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1048.371453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.371453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.737529 (E_RNA) where: Base-Base interactions energy: -734.487 where: short stacking energy: -310.433 Base-Backbone interact. energy: -0.354 local terms energy: -313.896944 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -102.295 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1000.815467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.815467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.297819 (E_RNA) where: Base-Base interactions energy: -703.811 where: short stacking energy: -311.589 Base-Backbone interact. energy: -0.506 local terms energy: -296.980552 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -62.811 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -89.663 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -941.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.879095 (E_RNA) where: Base-Base interactions energy: -650.995 where: short stacking energy: -274.230 Base-Backbone interact. energy: -2.004 local terms energy: -288.880947 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -876.154755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.154755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.819946 (E_RNA) where: Base-Base interactions energy: -598.131 where: short stacking energy: -272.639 Base-Backbone interact. energy: -1.522 local terms energy: -281.166938 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -863.716539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.716539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.100293 (E_RNA) where: Base-Base interactions energy: -593.249 where: short stacking energy: -254.987 Base-Backbone interact. energy: 0.432 local terms energy: -272.283674 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -76.618 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -818.689193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.689193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.918555 (E_RNA) where: Base-Base interactions energy: -570.989 where: short stacking energy: -234.748 Base-Backbone interact. energy: -0.779 local terms energy: -248.150753 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -66.875 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -820.973758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.973758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.512070 (E_RNA) where: Base-Base interactions energy: -585.859 where: short stacking energy: -248.732 Base-Backbone interact. energy: 2.200 local terms energy: -237.853499 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -805.110499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.110499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.561101 (E_RNA) where: Base-Base interactions energy: -543.355 where: short stacking energy: -220.601 Base-Backbone interact. energy: -0.788 local terms energy: -262.418666 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1079.864380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.864380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.935974 (E_RNA) where: Base-Base interactions energy: -735.737 where: short stacking energy: -314.582 Base-Backbone interact. energy: -2.663 local terms energy: -342.535676 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -69.528 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -94.411 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1057.122202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.122202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.955705 (E_RNA) where: Base-Base interactions energy: -741.289 where: short stacking energy: -309.789 Base-Backbone interact. energy: -1.271 local terms energy: -315.395115 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -96.199 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1059.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.322630 (E_RNA) where: Base-Base interactions energy: -733.108 where: short stacking energy: -313.756 Base-Backbone interact. energy: 0.900 local terms energy: -328.114884 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -96.498 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -998.390732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.390732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.418966 (E_RNA) where: Base-Base interactions energy: -674.450 where: short stacking energy: -273.505 Base-Backbone interact. energy: -1.083 local terms energy: -323.885707 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -51.039 tors. eta vs tors. theta energy: -85.042 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -972.474349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.474349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.428222 (E_RNA) where: Base-Base interactions energy: -666.135 where: short stacking energy: -277.326 Base-Backbone interact. energy: -0.927 local terms energy: -306.365805 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -908.819222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.819222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.205048 (E_RNA) where: Base-Base interactions energy: -621.957 where: short stacking energy: -270.241 Base-Backbone interact. energy: -0.542 local terms energy: -287.705990 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -83.922 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -894.495686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.495686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.827459 (E_RNA) where: Base-Base interactions energy: -614.280 where: short stacking energy: -269.540 Base-Backbone interact. energy: -1.314 local terms energy: -280.232839 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -88.039 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -845.736380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.736380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.466520 (E_RNA) where: Base-Base interactions energy: -578.552 where: short stacking energy: -244.856 Base-Backbone interact. energy: -0.569 local terms energy: -268.345657 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -75.735 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -848.463577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.463577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.965908 (E_RNA) where: Base-Base interactions energy: -582.685 where: short stacking energy: -249.847 Base-Backbone interact. energy: -0.466 local terms energy: -265.814935 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -794.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.481956 (E_RNA) where: Base-Base interactions energy: -557.874 where: short stacking energy: -229.998 Base-Backbone interact. energy: -1.894 local terms energy: -235.713518 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1093.104417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.104417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.590242 (E_RNA) where: Base-Base interactions energy: -753.089 where: short stacking energy: -330.220 Base-Backbone interact. energy: -2.038 local terms energy: -338.463715 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -98.685 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1071.143143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.143143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.250402 (E_RNA) where: Base-Base interactions energy: -734.812 where: short stacking energy: -324.665 Base-Backbone interact. energy: -1.432 local terms energy: -336.006731 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -103.135 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1033.724036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.724036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.538084 (E_RNA) where: Base-Base interactions energy: -720.982 where: short stacking energy: -302.498 Base-Backbone interact. energy: -1.699 local terms energy: -311.856307 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -94.946 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -990.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.110499 (E_RNA) where: Base-Base interactions energy: -669.961 where: short stacking energy: -295.209 Base-Backbone interact. energy: -0.234 local terms energy: -321.914873 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -91.723 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -974.856763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.856763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.295888 (E_RNA) where: Base-Base interactions energy: -689.427 where: short stacking energy: -301.689 Base-Backbone interact. energy: -0.644 local terms energy: -286.224733 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -93.052 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -926.925525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.925525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.742307 (E_RNA) where: Base-Base interactions energy: -646.808 where: short stacking energy: -280.483 Base-Backbone interact. energy: 1.028 local terms energy: -281.962881 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -89.040 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -878.536054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.536054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.923474 (E_RNA) where: Base-Base interactions energy: -607.379 where: short stacking energy: -271.996 Base-Backbone interact. energy: 1.763 local terms energy: -273.307397 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -84.313 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -821.417203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.417203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.074430 (E_RNA) where: Base-Base interactions energy: -558.342 where: short stacking energy: -243.292 Base-Backbone interact. energy: 1.400 local terms energy: -267.131754 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -65.073 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -837.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.925276 (E_RNA) where: Base-Base interactions energy: -584.214 where: short stacking energy: -255.467 Base-Backbone interact. energy: 0.644 local terms energy: -255.354708 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -73.010 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -796.500072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.500072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.990232 (E_RNA) where: Base-Base interactions energy: -557.995 where: short stacking energy: -226.124 Base-Backbone interact. energy: -1.050 local terms energy: -239.944637 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -64.188 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1088.641628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.641628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.680554 (E_RNA) where: Base-Base interactions energy: -750.019 where: short stacking energy: -337.576 Base-Backbone interact. energy: -0.311 local terms energy: -339.349649 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -65.469 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -100.209 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1061.347832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.347832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.754011 (E_RNA) where: Base-Base interactions energy: -736.781 where: short stacking energy: -308.585 Base-Backbone interact. energy: -2.125 local terms energy: -322.848327 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -68.198 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -92.739 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1028.837245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.837245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.913908 (E_RNA) where: Base-Base interactions energy: -710.771 where: short stacking energy: -296.558 Base-Backbone interact. energy: -1.510 local terms energy: -317.633308 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -92.708 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -980.589775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.589775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.304867 (E_RNA) where: Base-Base interactions energy: -676.012 where: short stacking energy: -301.063 Base-Backbone interact. energy: -0.419 local terms energy: -304.873453 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -68.333 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -91.156 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -977.053567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.053567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.565106 (E_RNA) where: Base-Base interactions energy: -672.129 where: short stacking energy: -287.968 Base-Backbone interact. energy: -0.434 local terms energy: -305.002033 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -70.251 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -95.127 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -963.273541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.273541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.214996 (E_RNA) where: Base-Base interactions energy: -667.740 where: short stacking energy: -280.584 Base-Backbone interact. energy: -0.947 local terms energy: -295.527841 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -876.827830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.827830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.390074 (E_RNA) where: Base-Base interactions energy: -604.664 where: short stacking energy: -270.718 Base-Backbone interact. energy: -0.860 local terms energy: -271.866653 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -81.410 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -854.628973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.628973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.725177 (E_RNA) where: Base-Base interactions energy: -587.608 where: short stacking energy: -244.496 Base-Backbone interact. energy: -1.816 local terms energy: -266.300938 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -73.705 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -821.411487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.411487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.742203 (E_RNA) where: Base-Base interactions energy: -563.595 where: short stacking energy: -235.656 Base-Backbone interact. energy: 1.358 local terms energy: -260.505152 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -811.469555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.268572 (E_RNA) where: Base-Base interactions energy: -562.309 where: short stacking energy: -234.822 Base-Backbone interact. energy: -1.605 local terms energy: -249.354518 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -73.881 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1110.805699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.805699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.176312 (E_RNA) where: Base-Base interactions energy: -765.719 where: short stacking energy: -320.111 Base-Backbone interact. energy: -0.958 local terms energy: -344.499368 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -101.152 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1066.418415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.418415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.239647 (E_RNA) where: Base-Base interactions energy: -728.839 where: short stacking energy: -306.229 Base-Backbone interact. energy: -1.436 local terms energy: -336.964326 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -71.332 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -93.846 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1036.474319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.474319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.473406 (E_RNA) where: Base-Base interactions energy: -718.761 where: short stacking energy: -309.060 Base-Backbone interact. energy: -0.813 local terms energy: -317.898970 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1006.646466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.646466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.198108 (E_RNA) where: Base-Base interactions energy: -687.448 where: short stacking energy: -290.069 Base-Backbone interact. energy: -0.866 local terms energy: -318.884714 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -95.771 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -939.899931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.899931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.766124 (E_RNA) where: Base-Base interactions energy: -635.879 where: short stacking energy: -286.577 Base-Backbone interact. energy: -0.448 local terms energy: -304.439389 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -93.522 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -919.871406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.871406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.203700 (E_RNA) where: Base-Base interactions energy: -629.854 where: short stacking energy: -278.300 Base-Backbone interact. energy: -0.401 local terms energy: -289.948432 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -904.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.685742 (E_RNA) where: Base-Base interactions energy: -630.782 where: short stacking energy: -254.728 Base-Backbone interact. energy: -1.318 local terms energy: -273.586257 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -80.431 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -852.354526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.354526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.743970 (E_RNA) where: Base-Base interactions energy: -568.008 where: short stacking energy: -233.143 Base-Backbone interact. energy: -1.161 local terms energy: -284.574952 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -65.005 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: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -839.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.360847 (E_RNA) where: Base-Base interactions energy: -569.054 where: short stacking energy: -252.629 Base-Backbone interact. energy: -0.496 local terms energy: -270.810562 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -800.128130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.128130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.596387 (E_RNA) where: Base-Base interactions energy: -551.994 where: short stacking energy: -242.918 Base-Backbone interact. energy: -0.614 local terms energy: -250.988956 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -75.664 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1097.514519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.514519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.998787 (E_RNA) where: Base-Base interactions energy: -759.845 where: short stacking energy: -318.598 Base-Backbone interact. energy: -1.083 local terms energy: -337.070741 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -106.767 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1071.239208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.239208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.090988 (E_RNA) where: Base-Base interactions energy: -749.334 where: short stacking energy: -318.544 Base-Backbone interact. energy: -2.109 local terms energy: -320.647946 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -93.123 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1023.005424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.005424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.055649 (E_RNA) where: Base-Base interactions energy: -714.819 where: short stacking energy: -305.841 Base-Backbone interact. energy: -0.976 local terms energy: -308.259943 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -89.876 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -981.436241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.436241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.467229 (E_RNA) where: Base-Base interactions energy: -680.468 where: short stacking energy: -295.838 Base-Backbone interact. energy: -1.042 local terms energy: -300.956336 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -69.018 flat angles P-C4'-P energy: -42.546 tors. eta vs tors. theta energy: -85.428 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -942.046526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.046526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.331735 (E_RNA) where: Base-Base interactions energy: -640.418 where: short stacking energy: -269.626 Base-Backbone interact. energy: -0.870 local terms energy: -302.043713 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -899.585896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.585896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.407227 (E_RNA) where: Base-Base interactions energy: -628.580 where: short stacking energy: -287.486 Base-Backbone interact. energy: -0.738 local terms energy: -271.088749 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -85.664 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -867.247531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.247531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.190085 (E_RNA) where: Base-Base interactions energy: -598.911 where: short stacking energy: -257.782 Base-Backbone interact. energy: -1.372 local terms energy: -268.907191 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: 1.943 (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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -845.784294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.784294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.724621 (E_RNA) where: Base-Base interactions energy: -573.528 where: short stacking energy: -248.087 Base-Backbone interact. energy: -0.282 local terms energy: -272.914534 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -69.208 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -834.985162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.985162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.774565 (E_RNA) where: Base-Base interactions energy: -560.141 where: short stacking energy: -238.279 Base-Backbone interact. energy: 0.408 local terms energy: -277.041249 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -842.178916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.178916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.213250 (E_RNA) where: Base-Base interactions energy: -587.204 where: short stacking energy: -237.821 Base-Backbone interact. energy: -1.284 local terms energy: -254.725354 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1097.505263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.505263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.507633 (E_RNA) where: Base-Base interactions energy: -758.216 where: short stacking energy: -322.917 Base-Backbone interact. energy: -1.097 local terms energy: -339.194588 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -103.978 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1065.675088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.675088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.482306 (E_RNA) where: Base-Base interactions energy: -746.455 where: short stacking energy: -313.053 Base-Backbone interact. energy: -0.956 local terms energy: -319.071157 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -70.977 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -95.265 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1026.124975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.124975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.847394 (E_RNA) where: Base-Base interactions energy: -708.609 where: short stacking energy: -310.245 Base-Backbone interact. energy: -0.623 local terms energy: -317.615707 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -999.066977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.066977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.969322 (E_RNA) where: Base-Base interactions energy: -690.995 where: short stacking energy: -322.611 Base-Backbone interact. energy: -0.986 local terms energy: -307.988401 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -94.799 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1001.431251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.431251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.130066 (E_RNA) where: Base-Base interactions energy: -696.395 where: short stacking energy: -298.834 Base-Backbone interact. energy: 0.167 local terms energy: -306.902608 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -94.136 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -865.608343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.608343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.422000 (E_RNA) where: Base-Base interactions energy: -609.067 where: short stacking energy: -270.736 Base-Backbone interact. energy: 3.001 local terms energy: -260.355926 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -76.467 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -898.666748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.666748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.349696 (E_RNA) where: Base-Base interactions energy: -600.376 where: short stacking energy: -259.987 Base-Backbone interact. energy: -0.611 local terms energy: -298.362128 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -855.102843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.102843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.455226 (E_RNA) where: Base-Base interactions energy: -584.642 where: short stacking energy: -249.656 Base-Backbone interact. energy: 1.074 local terms energy: -272.887507 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -825.040671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.040671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.383438 (E_RNA) where: Base-Base interactions energy: -575.593 where: short stacking energy: -249.528 Base-Backbone interact. energy: -0.567 local terms energy: -250.223437 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -781.679127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.679127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.874800 (E_RNA) where: Base-Base interactions energy: -551.628 where: short stacking energy: -237.829 Base-Backbone interact. energy: 2.248 local terms energy: -234.495206 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1103.565504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.565504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.377097 (E_RNA) where: Base-Base interactions energy: -763.337 where: short stacking energy: -320.615 Base-Backbone interact. energy: -1.698 local terms energy: -339.341890 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -70.186 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -104.206 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1053.133092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.133092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.026259 (E_RNA) where: Base-Base interactions energy: -719.795 where: short stacking energy: -302.180 Base-Backbone interact. energy: -2.396 local terms energy: -331.835011 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -96.866 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: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1024.124457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.124457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.551560 (E_RNA) where: Base-Base interactions energy: -709.844 where: short stacking energy: -291.515 Base-Backbone interact. energy: -1.287 local terms energy: -313.419823 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -91.743 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -988.213727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.213727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.931485 (E_RNA) where: Base-Base interactions energy: -701.034 where: short stacking energy: -302.571 Base-Backbone interact. energy: 1.651 local terms energy: -289.547965 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -89.748 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1017.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.662250 (E_RNA) where: Base-Base interactions energy: -706.008 where: short stacking energy: -302.949 Base-Backbone interact. energy: -0.936 local terms energy: -310.718169 where: bonds (distance) C4'-P energy: -55.441 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -97.029 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -881.101340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.101340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.005251 (E_RNA) where: Base-Base interactions energy: -604.793 where: short stacking energy: -255.010 Base-Backbone interact. energy: -0.763 local terms energy: -276.449264 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -881.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.668327 (E_RNA) where: Base-Base interactions energy: -606.717 where: short stacking energy: -268.157 Base-Backbone interact. energy: -1.978 local terms energy: -273.973095 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -878.942876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.942876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.136829 (E_RNA) where: Base-Base interactions energy: -602.135 where: short stacking energy: -272.748 Base-Backbone interact. energy: -0.830 local terms energy: -277.171254 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -81.851 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -820.117305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.135596 (E_RNA) where: Base-Base interactions energy: -546.676 where: short stacking energy: -241.692 Base-Backbone interact. energy: -0.047 local terms energy: -275.412067 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -766.539262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.539262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.490504 (E_RNA) where: Base-Base interactions energy: -524.222 where: short stacking energy: -227.195 Base-Backbone interact. energy: -0.155 local terms energy: -245.112845 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1103.532220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.532220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.145476 (E_RNA) where: Base-Base interactions energy: -765.119 where: short stacking energy: -334.240 Base-Backbone interact. energy: -1.010 local terms energy: -338.015970 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -106.874 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1033.092613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.092613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.959428 (E_RNA) where: Base-Base interactions energy: -711.003 where: short stacking energy: -307.792 Base-Backbone interact. energy: 0.474 local terms energy: -323.429655 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -54.649 tors. eta vs tors. theta energy: -95.242 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1054.263767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.263767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.649520 (E_RNA) where: Base-Base interactions energy: -732.663 where: short stacking energy: -303.241 Base-Backbone interact. energy: -1.772 local terms energy: -320.214649 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -100.396 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1006.971059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.971059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.628666 (E_RNA) where: Base-Base interactions energy: -711.510 where: short stacking energy: -307.270 Base-Backbone interact. energy: -0.715 local terms energy: -295.403020 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -65.379 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -95.235 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -994.853781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.853781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.059483 (E_RNA) where: Base-Base interactions energy: -682.518 where: short stacking energy: -285.405 Base-Backbone interact. energy: -0.929 local terms energy: -312.612650 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -100.113 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -913.800402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.800402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.218456 (E_RNA) where: Base-Base interactions energy: -616.007 where: short stacking energy: -271.909 Base-Backbone interact. energy: -0.805 local terms energy: -297.406265 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -81.292 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -883.771712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.771712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.460920 (E_RNA) where: Base-Base interactions energy: -614.369 where: short stacking energy: -269.145 Base-Backbone interact. energy: -1.490 local terms energy: -268.602666 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -85.212 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -851.182887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.182887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.723517 (E_RNA) where: Base-Base interactions energy: -575.276 where: short stacking energy: -250.936 Base-Backbone interact. energy: -1.289 local terms energy: -276.157813 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -62.204 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -839.274967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.274967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.931160 (E_RNA) where: Base-Base interactions energy: -581.264 where: short stacking energy: -244.375 Base-Backbone interact. energy: -0.506 local terms energy: -259.161783 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -813.575219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.575219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.309887 (E_RNA) where: Base-Base interactions energy: -555.104 where: short stacking energy: -245.029 Base-Backbone interact. energy: 0.368 local terms energy: -260.573424 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -67.494 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1112.490410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.490410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.828373 (E_RNA) where: Base-Base interactions energy: -765.473 where: short stacking energy: -333.856 Base-Backbone interact. energy: -0.548 local terms energy: -346.806426 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -48.112 tors. eta vs tors. theta energy: -105.580 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1040.215062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.215062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.942632 (E_RNA) where: Base-Base interactions energy: -708.049 where: short stacking energy: -303.040 Base-Backbone interact. energy: 0.744 local terms energy: -333.637423 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -98.615 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1042.459406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.459406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.485466 (E_RNA) where: Base-Base interactions energy: -732.024 where: short stacking energy: -301.079 Base-Backbone interact. energy: -0.805 local terms energy: -310.656067 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -93.263 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: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1007.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.291734 (E_RNA) where: Base-Base interactions energy: -699.729 where: short stacking energy: -295.856 Base-Backbone interact. energy: -0.248 local terms energy: -308.314692 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1005.938213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.938213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.693005 (E_RNA) where: Base-Base interactions energy: -702.769 where: short stacking energy: -291.771 Base-Backbone interact. energy: -0.472 local terms energy: -304.451371 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -97.588 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -909.396113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.396113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.840083 (E_RNA) where: Base-Base interactions energy: -635.046 where: short stacking energy: -280.112 Base-Backbone interact. energy: 1.126 local terms energy: -275.920129 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -885.552805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.880518 (E_RNA) where: Base-Base interactions energy: -604.192 where: short stacking energy: -258.121 Base-Backbone interact. energy: 0.065 local terms energy: -282.753508 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -76.590 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -849.785377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.785377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.802090 (E_RNA) where: Base-Base interactions energy: -587.527 where: short stacking energy: -253.890 Base-Backbone interact. energy: -0.451 local terms energy: -262.824119 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -74.561 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: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -818.530107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.530107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.166654 (E_RNA) where: Base-Base interactions energy: -561.411 where: short stacking energy: -238.672 Base-Backbone interact. energy: -0.310 local terms energy: -258.445634 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -65.710 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -797.072252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.072252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.047662 (E_RNA) where: Base-Base interactions energy: -544.300 where: short stacking energy: -231.046 Base-Backbone interact. energy: 1.450 local terms energy: -258.197609 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1089.878008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.878008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.550536 (E_RNA) where: Base-Base interactions energy: -752.423 where: short stacking energy: -320.902 Base-Backbone interact. energy: -1.639 local terms energy: -336.488613 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -106.333 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1083.832740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.832740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.280315 (E_RNA) where: Base-Base interactions energy: -744.912 where: short stacking energy: -318.235 Base-Backbone interact. energy: -0.446 local terms energy: -338.922094 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -99.467 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1022.232639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.232639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.427650 (E_RNA) where: Base-Base interactions energy: -696.949 where: short stacking energy: -307.819 Base-Backbone interact. energy: -0.616 local terms energy: -325.862400 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -63.684 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -90.800 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -988.458175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.458175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.020739 (E_RNA) where: Base-Base interactions energy: -693.543 where: short stacking energy: -284.707 Base-Backbone interact. energy: -0.151 local terms energy: -296.326991 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -93.163 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -976.503892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.503892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.765447 (E_RNA) where: Base-Base interactions energy: -672.189 where: short stacking energy: -279.649 Base-Backbone interact. energy: -0.224 local terms energy: -305.352863 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -87.175 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -899.093668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.093668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.318708 (E_RNA) where: Base-Base interactions energy: -612.747 where: short stacking energy: -278.129 Base-Backbone interact. energy: -1.378 local terms energy: -286.193607 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -889.939448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.939448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.367618 (E_RNA) where: Base-Base interactions energy: -613.834 where: short stacking energy: -261.611 Base-Backbone interact. energy: -0.058 local terms energy: -276.475833 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -81.741 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -836.572124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.572124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.161134 (E_RNA) where: Base-Base interactions energy: -585.484 where: short stacking energy: -249.434 Base-Backbone interact. energy: -0.470 local terms energy: -251.206681 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -813.241202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.241202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.179212 (E_RNA) where: Base-Base interactions energy: -575.129 where: short stacking energy: -237.059 Base-Backbone interact. energy: -1.481 local terms energy: -239.569143 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -733.955467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.955467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.939324 (E_RNA) where: Base-Base interactions energy: -502.577 where: short stacking energy: -206.149 Base-Backbone interact. energy: -2.832 local terms energy: -234.529861 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1089.992203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.992203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.244600 (E_RNA) where: Base-Base interactions energy: -770.240 where: short stacking energy: -341.494 Base-Backbone interact. energy: 1.811 local terms energy: -321.816329 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -103.646 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1097.321636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.321636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.279760 (E_RNA) where: Base-Base interactions energy: -773.650 where: short stacking energy: -327.282 Base-Backbone interact. energy: 1.673 local terms energy: -326.301904 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -54.052 tors. eta vs tors. theta energy: -100.772 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1027.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.779375 (E_RNA) where: Base-Base interactions energy: -712.832 where: short stacking energy: -302.203 Base-Backbone interact. energy: -0.893 local terms energy: -315.054822 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -92.126 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1041.162134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.162134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.231774 (E_RNA) where: Base-Base interactions energy: -712.744 where: short stacking energy: -308.469 Base-Backbone interact. energy: -0.729 local terms energy: -328.758049 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -97.501 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -901.277904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.277904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.199957 (E_RNA) where: Base-Base interactions energy: -606.907 where: short stacking energy: -269.214 Base-Backbone interact. energy: -0.805 local terms energy: -294.487828 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -75.700 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: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -924.599890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.599890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.255029 (E_RNA) where: Base-Base interactions energy: -632.707 where: short stacking energy: -277.554 Base-Backbone interact. energy: -0.431 local terms energy: -292.116974 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -890.654764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.654764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.871944 (E_RNA) where: Base-Base interactions energy: -600.573 where: short stacking energy: -251.963 Base-Backbone interact. energy: -2.473 local terms energy: -288.825940 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -78.654 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -834.953124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.953124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.970241 (E_RNA) where: Base-Base interactions energy: -577.611 where: short stacking energy: -241.227 Base-Backbone interact. energy: 1.530 local terms energy: -260.888885 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -816.604390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.604390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.838367 (E_RNA) where: Base-Base interactions energy: -558.773 where: short stacking energy: -242.458 Base-Backbone interact. energy: -1.082 local terms energy: -257.983306 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -721.580039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.580039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.063615 (E_RNA) where: Base-Base interactions energy: -491.063 where: short stacking energy: -201.877 Base-Backbone interact. energy: 0.969 local terms energy: -238.968932 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 7.484 (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: 455 Temperature: 0.900000 Total energy: -1080.909948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.909948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.343864 (E_RNA) where: Base-Base interactions energy: -741.282 where: short stacking energy: -319.082 Base-Backbone interact. energy: -1.714 local terms energy: -338.346998 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -99.076 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1090.650048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.650048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.408716 (E_RNA) where: Base-Base interactions energy: -754.884 where: short stacking energy: -329.881 Base-Backbone interact. energy: -0.264 local terms energy: -336.261118 where: bonds (distance) C4'-P energy: -65.244 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -107.257 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1038.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.870554 (E_RNA) where: Base-Base interactions energy: -716.996 where: short stacking energy: -313.999 Base-Backbone interact. energy: 0.970 local terms energy: -322.843763 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -96.526 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1009.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.467106 (E_RNA) where: Base-Base interactions energy: -702.676 where: short stacking energy: -299.794 Base-Backbone interact. energy: -1.034 local terms energy: -306.757695 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -91.242 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -915.514083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.514083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.928883 (E_RNA) where: Base-Base interactions energy: -626.524 where: short stacking energy: -279.328 Base-Backbone interact. energy: -0.733 local terms energy: -289.671294 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -899.179588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.179588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.019867 (E_RNA) where: Base-Base interactions energy: -622.029 where: short stacking energy: -283.362 Base-Backbone interact. energy: 0.214 local terms energy: -278.205107 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -82.442 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -928.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.995461 (E_RNA) where: Base-Base interactions energy: -638.905 where: short stacking energy: -262.685 Base-Backbone interact. energy: -0.234 local terms energy: -289.856934 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -850.480028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.480028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.390913 (E_RNA) where: Base-Base interactions energy: -587.197 where: short stacking energy: -247.182 Base-Backbone interact. energy: -0.624 local terms energy: -263.569305 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -822.926174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.926174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.718888 (E_RNA) where: Base-Base interactions energy: -575.307 where: short stacking energy: -249.094 Base-Backbone interact. energy: -0.230 local terms energy: -248.182477 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -65.862 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -787.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.684880 (E_RNA) where: Base-Base interactions energy: -539.896 where: short stacking energy: -234.200 Base-Backbone interact. energy: 0.171 local terms energy: -251.959330 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1091.237869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.237869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.621610 (E_RNA) where: Base-Base interactions energy: -754.643 where: short stacking energy: -315.310 Base-Backbone interact. energy: -2.116 local terms energy: -334.862782 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -61.968 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -101.570 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1088.591799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.591799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.746316 (E_RNA) where: Base-Base interactions energy: -743.235 where: short stacking energy: -322.277 Base-Backbone interact. energy: -0.221 local terms energy: -346.290535 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -102.388 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1041.944943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.944943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.208392 (E_RNA) where: Base-Base interactions energy: -725.672 where: short stacking energy: -320.503 Base-Backbone interact. energy: -0.921 local terms energy: -315.616341 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -94.211 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1010.636937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.636937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.214397 (E_RNA) where: Base-Base interactions energy: -702.011 where: short stacking energy: -311.055 Base-Backbone interact. energy: -0.899 local terms energy: -310.304144 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -95.281 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -931.554800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.554800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.068535 (E_RNA) where: Base-Base interactions energy: -634.878 where: short stacking energy: -282.476 Base-Backbone interact. energy: -1.899 local terms energy: -295.291695 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -63.307 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -82.088 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -912.147253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.147253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.543851 (E_RNA) where: Base-Base interactions energy: -634.783 where: short stacking energy: -266.454 Base-Backbone interact. energy: -0.635 local terms energy: -277.126035 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -923.102016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.521151 (E_RNA) where: Base-Base interactions energy: -660.702 where: short stacking energy: -278.205 Base-Backbone interact. energy: -0.169 local terms energy: -263.650156 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -81.982 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -851.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.531206 (E_RNA) where: Base-Base interactions energy: -574.441 where: short stacking energy: -253.509 Base-Backbone interact. energy: -0.774 local terms energy: -277.315967 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -72.811 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -825.484710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.484710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.539363 (E_RNA) where: Base-Base interactions energy: -576.197 where: short stacking energy: -242.163 Base-Backbone interact. energy: 1.574 local terms energy: -253.916417 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -790.023580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.023580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.774152 (E_RNA) where: Base-Base interactions energy: -552.291 where: short stacking energy: -236.500 Base-Backbone interact. energy: -1.092 local terms energy: -247.391491 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1101.938395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.938395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.270709 (E_RNA) where: Base-Base interactions energy: -769.320 where: short stacking energy: -331.165 Base-Backbone interact. energy: -1.914 local terms energy: -331.036908 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -99.767 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1083.991147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.991147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.726938 (E_RNA) where: Base-Base interactions energy: -744.611 where: short stacking energy: -318.131 Base-Backbone interact. energy: -0.126 local terms energy: -339.990056 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -70.159 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -101.908 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1051.082699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.082699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.283961 (E_RNA) where: Base-Base interactions energy: -730.568 where: short stacking energy: -306.744 Base-Backbone interact. energy: -1.250 local terms energy: -320.466056 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -93.144 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: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1038.358065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.358065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.356385 (E_RNA) where: Base-Base interactions energy: -712.681 where: short stacking energy: -303.188 Base-Backbone interact. energy: -1.061 local terms energy: -325.614974 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -95.265 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -926.136305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.828627 (E_RNA) where: Base-Base interactions energy: -630.109 where: short stacking energy: -279.059 Base-Backbone interact. energy: -1.093 local terms energy: -295.626126 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -80.963 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -946.481728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.481728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.723049 (E_RNA) where: Base-Base interactions energy: -664.288 where: short stacking energy: -284.586 Base-Backbone interact. energy: 2.620 local terms energy: -286.055020 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -85.753 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -874.161712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.161712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.046406 (E_RNA) where: Base-Base interactions energy: -621.122 where: short stacking energy: -279.530 Base-Backbone interact. energy: -1.219 local terms energy: -252.705517 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -839.716095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.227189 (E_RNA) where: Base-Base interactions energy: -558.822 where: short stacking energy: -242.840 Base-Backbone interact. energy: 0.130 local terms energy: -282.535756 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -70.927 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -850.323956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.323956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.280954 (E_RNA) where: Base-Base interactions energy: -572.089 where: short stacking energy: -231.732 Base-Backbone interact. energy: 1.429 local terms energy: -281.620804 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -794.931749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.931749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.310277 (E_RNA) where: Base-Base interactions energy: -541.200 where: short stacking energy: -226.198 Base-Backbone interact. energy: 0.810 local terms energy: -254.920786 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1107.300490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.300490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.572525 (E_RNA) where: Base-Base interactions energy: -763.860 where: short stacking energy: -330.810 Base-Backbone interact. energy: 0.675 local terms energy: -344.387061 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -104.086 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1079.228873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.228873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.571297 (E_RNA) where: Base-Base interactions energy: -739.751 where: short stacking energy: -317.882 Base-Backbone interact. energy: -0.590 local terms energy: -339.229923 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -101.891 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1059.875596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.875596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.319322 (E_RNA) where: Base-Base interactions energy: -731.030 where: short stacking energy: -321.636 Base-Backbone interact. energy: -0.466 local terms energy: -329.823175 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -96.026 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1014.942550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.942550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.635951 (E_RNA) where: Base-Base interactions energy: -706.339 where: short stacking energy: -308.657 Base-Backbone interact. energy: -0.960 local terms energy: -308.337318 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -95.635 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -949.992071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.992071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.932701 (E_RNA) where: Base-Base interactions energy: -654.528 where: short stacking energy: -263.167 Base-Backbone interact. energy: -1.150 local terms energy: -295.254790 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -83.840 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -887.653827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.653827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.023067 (E_RNA) where: Base-Base interactions energy: -614.531 where: short stacking energy: -272.120 Base-Backbone interact. energy: -1.786 local terms energy: -271.705561 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -885.063723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.063723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.840389 (E_RNA) where: Base-Base interactions energy: -632.147 where: short stacking energy: -282.791 Base-Backbone interact. energy: 0.726 local terms energy: -260.419028 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -77.539 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -851.140654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.140654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.397708 (E_RNA) where: Base-Base interactions energy: -588.532 where: short stacking energy: -248.355 Base-Backbone interact. energy: -0.101 local terms energy: -264.764605 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -806.246061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.246061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.292704 (E_RNA) where: Base-Base interactions energy: -559.570 where: short stacking energy: -240.996 Base-Backbone interact. energy: -0.485 local terms energy: -253.237635 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 7.047 (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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -776.441156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.441156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.571653 (E_RNA) where: Base-Base interactions energy: -532.167 where: short stacking energy: -230.185 Base-Backbone interact. energy: 0.313 local terms energy: -246.718031 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -66.687 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1124.391118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.391118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.920698 (E_RNA) where: Base-Base interactions energy: -776.686 where: short stacking energy: -331.972 Base-Backbone interact. energy: -1.130 local terms energy: -347.104256 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -107.811 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1072.696149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.696149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.087735 (E_RNA) where: Base-Base interactions energy: -751.160 where: short stacking energy: -327.065 Base-Backbone interact. energy: -0.809 local terms energy: -323.119418 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -107.488 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1050.426200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.426200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.233229 (E_RNA) where: Base-Base interactions energy: -719.990 where: short stacking energy: -324.207 Base-Backbone interact. energy: -1.646 local terms energy: -329.596898 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -99.907 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1030.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.258128 (E_RNA) where: Base-Base interactions energy: -710.700 where: short stacking energy: -300.514 Base-Backbone interact. energy: 0.064 local terms energy: -320.622484 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -89.719 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -954.274905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.274905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.647325 (E_RNA) where: Base-Base interactions energy: -656.491 where: short stacking energy: -276.989 Base-Backbone interact. energy: -0.671 local terms energy: -297.484815 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -87.494 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -903.829028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.829028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.228617 (E_RNA) where: Base-Base interactions energy: -620.600 where: short stacking energy: -279.769 Base-Backbone interact. energy: -0.800 local terms energy: -283.828577 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -67.101 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -867.738788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.738788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.953099 (E_RNA) where: Base-Base interactions energy: -588.950 where: short stacking energy: -245.325 Base-Backbone interact. energy: -0.016 local terms energy: -279.987092 where: bonds (distance) C4'-P energy: -58.657 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -79.157 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -853.833572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.833572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.809204 (E_RNA) where: Base-Base interactions energy: -571.802 where: short stacking energy: -249.408 Base-Backbone interact. energy: -0.083 local terms energy: -284.923672 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -74.236 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -811.443556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.443556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.097789 (E_RNA) where: Base-Base interactions energy: -548.383 where: short stacking energy: -244.572 Base-Backbone interact. energy: 1.376 local terms energy: -266.090630 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -797.750849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.750849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.025194 (E_RNA) where: Base-Base interactions energy: -555.226 where: short stacking energy: -238.510 Base-Backbone interact. energy: -0.961 local terms energy: -242.837943 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -74.531 Dist. restrs. and SS energy: 1.274 (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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1095.945723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.945723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.590809 (E_RNA) where: Base-Base interactions energy: -761.612 where: short stacking energy: -323.489 Base-Backbone interact. energy: -1.217 local terms energy: -333.761839 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -101.629 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1107.906671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.906671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.995911 (E_RNA) where: Base-Base interactions energy: -755.262 where: short stacking energy: -314.538 Base-Backbone interact. energy: -0.610 local terms energy: -353.124369 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -103.922 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1044.940362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.940362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.372929 (E_RNA) where: Base-Base interactions energy: -724.988 where: short stacking energy: -310.075 Base-Backbone interact. energy: -0.759 local terms energy: -319.625462 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -97.534 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1044.090331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.090331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.164686 (E_RNA) where: Base-Base interactions energy: -728.131 where: short stacking energy: -314.145 Base-Backbone interact. energy: -0.905 local terms energy: -316.128535 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -105.273 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -921.425885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.425885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.478778 (E_RNA) where: Base-Base interactions energy: -631.827 where: short stacking energy: -269.964 Base-Backbone interact. energy: -1.777 local terms energy: -288.874624 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -77.981 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -916.911311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.911311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.708589 (E_RNA) where: Base-Base interactions energy: -658.096 where: short stacking energy: -267.212 Base-Backbone interact. energy: -0.996 local terms energy: -260.616493 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -861.409789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.409789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.620129 (E_RNA) where: Base-Base interactions energy: -592.128 where: short stacking energy: -260.995 Base-Backbone interact. energy: -1.718 local terms energy: -268.774754 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -866.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.707883 (E_RNA) where: Base-Base interactions energy: -610.154 where: short stacking energy: -258.357 Base-Backbone interact. energy: 2.142 local terms energy: -258.695629 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -817.009641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.009641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.365590 (E_RNA) where: Base-Base interactions energy: -570.159 where: short stacking energy: -233.889 Base-Backbone interact. energy: -0.897 local terms energy: -248.309157 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -63.476 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -803.342057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.342057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.379838 (E_RNA) where: Base-Base interactions energy: -569.231 where: short stacking energy: -241.632 Base-Backbone interact. energy: -2.102 local terms energy: -233.046847 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -70.045 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1094.404193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.404193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.693293 (E_RNA) where: Base-Base interactions energy: -756.386 where: short stacking energy: -322.667 Base-Backbone interact. energy: -0.440 local terms energy: -337.867401 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -103.200 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1080.484013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.484013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.166703 (E_RNA) where: Base-Base interactions energy: -751.893 where: short stacking energy: -322.913 Base-Backbone interact. energy: 0.792 local terms energy: -332.065306 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -105.853 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1036.108315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.108315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.920238 (E_RNA) where: Base-Base interactions energy: -720.929 where: short stacking energy: -308.826 Base-Backbone interact. energy: -0.255 local terms energy: -315.735970 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -72.625 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -94.928 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1043.065814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.065814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.928929 (E_RNA) where: Base-Base interactions energy: -719.180 where: short stacking energy: -312.546 Base-Backbone interact. energy: -0.645 local terms energy: -324.104193 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -100.892 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -944.048739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.048739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.151314 (E_RNA) where: Base-Base interactions energy: -658.686 where: short stacking energy: -275.993 Base-Backbone interact. energy: -0.692 local terms energy: -285.772734 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -84.716 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -911.508077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.508077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.054590 (E_RNA) where: Base-Base interactions energy: -626.560 where: short stacking energy: -276.051 Base-Backbone interact. energy: -0.905 local terms energy: -285.589841 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -893.009140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.009140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.373386 (E_RNA) where: Base-Base interactions energy: -604.943 where: short stacking energy: -267.693 Base-Backbone interact. energy: 0.961 local terms energy: -290.391005 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -82.570 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -861.520263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.520263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.590570 (E_RNA) where: Base-Base interactions energy: -587.579 where: short stacking energy: -262.760 Base-Backbone interact. energy: -0.272 local terms energy: -274.739454 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -82.086 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -835.050852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.050852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.553008 (E_RNA) where: Base-Base interactions energy: -582.099 where: short stacking energy: -244.183 Base-Backbone interact. energy: 0.489 local terms energy: -254.942958 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -68.176 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -794.829489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.829489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.472782 (E_RNA) where: Base-Base interactions energy: -545.725 where: short stacking energy: -241.667 Base-Backbone interact. energy: -1.075 local terms energy: -249.672508 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1107.349543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.349543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.059519 (E_RNA) where: Base-Base interactions energy: -768.041 where: short stacking energy: -330.188 Base-Backbone interact. energy: -0.299 local terms energy: -339.719788 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -63.120 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -102.285 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1080.513798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.513798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.333685 (E_RNA) where: Base-Base interactions energy: -741.722 where: short stacking energy: -309.030 Base-Backbone interact. energy: -1.493 local terms energy: -338.118745 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -97.881 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1066.094500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.094500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.967621 (E_RNA) where: Base-Base interactions energy: -751.139 where: short stacking energy: -321.332 Base-Backbone interact. energy: -0.743 local terms energy: -315.085871 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -104.231 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: 462 Temperature: 1.050000 Total energy: -1043.546058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.546058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.108477 (E_RNA) where: Base-Base interactions energy: -730.113 where: short stacking energy: -299.809 Base-Backbone interact. energy: -1.150 local terms energy: -312.845780 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -93.906 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -913.770451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.770451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.456039 (E_RNA) where: Base-Base interactions energy: -644.943 where: short stacking energy: -274.477 Base-Backbone interact. energy: -1.448 local terms energy: -268.064379 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -84.158 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -916.162089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.162089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.347156 (E_RNA) where: Base-Base interactions energy: -635.047 where: short stacking energy: -271.272 Base-Backbone interact. energy: -1.673 local terms energy: -280.627152 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -83.953 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -907.587400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.587400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.287698 (E_RNA) where: Base-Base interactions energy: -625.400 where: short stacking energy: -256.957 Base-Backbone interact. energy: -1.600 local terms energy: -281.288571 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -80.195 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -887.378456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.378456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.093299 (E_RNA) where: Base-Base interactions energy: -610.538 where: short stacking energy: -265.207 Base-Backbone interact. energy: -0.887 local terms energy: -276.668388 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -88.174 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -829.846990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.846990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.184276 (E_RNA) where: Base-Base interactions energy: -572.454 where: short stacking energy: -247.615 Base-Backbone interact. energy: 6.022 local terms energy: -264.752395 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -798.819570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.819570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.936415 (E_RNA) where: Base-Base interactions energy: -553.452 where: short stacking energy: -227.947 Base-Backbone interact. energy: -0.456 local terms energy: -246.028210 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -63.731 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1108.240055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.240055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.207273 (E_RNA) where: Base-Base interactions energy: -763.299 where: short stacking energy: -326.211 Base-Backbone interact. energy: -1.416 local terms energy: -344.492771 where: bonds (distance) C4'-P energy: -65.875 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -71.602 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -104.451 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1072.946688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.946688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.137763 (E_RNA) where: Base-Base interactions energy: -734.463 where: short stacking energy: -323.946 Base-Backbone interact. energy: -0.102 local terms energy: -339.572899 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -100.560 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1059.571512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.571512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.501022 (E_RNA) where: Base-Base interactions energy: -724.602 where: short stacking energy: -312.229 Base-Backbone interact. energy: -0.613 local terms energy: -335.285235 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -98.619 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1049.226162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.226162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.387552 (E_RNA) where: Base-Base interactions energy: -732.417 where: short stacking energy: -323.947 Base-Backbone interact. energy: 0.178 local terms energy: -317.148754 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -101.437 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -917.454541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.454541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.291680 (E_RNA) where: Base-Base interactions energy: -630.591 where: short stacking energy: -272.642 Base-Backbone interact. energy: -0.456 local terms energy: -287.244571 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -85.834 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -895.924968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.924968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.964471 (E_RNA) where: Base-Base interactions energy: -622.660 where: short stacking energy: -249.373 Base-Backbone interact. energy: -1.179 local terms energy: -274.125206 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -76.520 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -865.225967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.225967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.967736 (E_RNA) where: Base-Base interactions energy: -599.150 where: short stacking energy: -269.329 Base-Backbone interact. energy: 0.767 local terms energy: -267.584600 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -82.204 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -834.327043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.327043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.036150 (E_RNA) where: Base-Base interactions energy: -564.804 where: short stacking energy: -238.101 Base-Backbone interact. energy: -0.915 local terms energy: -270.317678 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -74.087 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -842.778050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.778050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.700229 (E_RNA) where: Base-Base interactions energy: -601.995 where: short stacking energy: -248.945 Base-Backbone interact. energy: -1.638 local terms energy: -240.067057 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -795.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.084350 (E_RNA) where: Base-Base interactions energy: -551.321 where: short stacking energy: -228.777 Base-Backbone interact. energy: -0.758 local terms energy: -246.005462 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1123.087104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.087104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.792149 (E_RNA) where: Base-Base interactions energy: -777.963 where: short stacking energy: -330.427 Base-Backbone interact. energy: -0.470 local terms energy: -345.359660 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -53.583 tors. eta vs tors. theta energy: -104.635 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1081.453754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.453754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.991341 (E_RNA) where: Base-Base interactions energy: -741.343 where: short stacking energy: -322.102 Base-Backbone interact. energy: -1.609 local terms energy: -339.039520 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1054.306693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.306693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.488069 (E_RNA) where: Base-Base interactions energy: -739.351 where: short stacking energy: -312.162 Base-Backbone interact. energy: -1.137 local terms energy: -315.000146 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -100.739 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1047.232085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.232085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.118117 (E_RNA) where: Base-Base interactions energy: -728.572 where: short stacking energy: -313.246 Base-Backbone interact. energy: 1.294 local terms energy: -320.840525 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -97.587 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -940.152513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.152513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.880498 (E_RNA) where: Base-Base interactions energy: -642.883 where: short stacking energy: -278.509 Base-Backbone interact. energy: -1.103 local terms energy: -297.895004 where: bonds (distance) C4'-P energy: -55.467 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -86.451 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: 464 Temperature: 1.150000 Total energy: -946.304211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.304211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.865503 (E_RNA) where: Base-Base interactions energy: -667.868 where: short stacking energy: -284.126 Base-Backbone interact. energy: 1.482 local terms energy: -280.479905 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -855.750050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.750050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.748732 (E_RNA) where: Base-Base interactions energy: -603.974 where: short stacking energy: -270.053 Base-Backbone interact. energy: 0.216 local terms energy: -252.990596 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -73.432 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -861.304830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.304830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.113071 (E_RNA) where: Base-Base interactions energy: -587.478 where: short stacking energy: -247.973 Base-Backbone interact. energy: 1.177 local terms energy: -275.811945 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -70.287 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -818.520922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.520922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.469660 (E_RNA) where: Base-Base interactions energy: -563.885 where: short stacking energy: -253.211 Base-Backbone interact. energy: -0.675 local terms energy: -254.909835 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -817.502978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.502978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.182904 (E_RNA) where: Base-Base interactions energy: -583.616 where: short stacking energy: -255.187 Base-Backbone interact. energy: 1.049 local terms energy: -237.616247 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1104.764594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.764594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.076148 (E_RNA) where: Base-Base interactions energy: -774.450 where: short stacking energy: -328.777 Base-Backbone interact. energy: -1.029 local terms energy: -330.597651 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -100.938 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1073.844722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.844722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.447809 (E_RNA) where: Base-Base interactions energy: -745.808 where: short stacking energy: -328.258 Base-Backbone interact. energy: -1.047 local terms energy: -327.593065 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -101.932 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1070.574315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.574315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.414458 (E_RNA) where: Base-Base interactions energy: -749.765 where: short stacking energy: -327.094 Base-Backbone interact. energy: -1.105 local terms energy: -320.544452 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -101.032 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1038.492905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.492905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.236875 (E_RNA) where: Base-Base interactions energy: -716.501 where: short stacking energy: -311.225 Base-Backbone interact. energy: -2.436 local terms energy: -320.300230 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -97.428 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -946.929220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.929220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.030860 (E_RNA) where: Base-Base interactions energy: -655.816 where: short stacking energy: -271.286 Base-Backbone interact. energy: -1.061 local terms energy: -291.154331 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -85.195 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -934.176478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.176478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.696990 (E_RNA) where: Base-Base interactions energy: -640.564 where: short stacking energy: -284.203 Base-Backbone interact. energy: 1.398 local terms energy: -295.530782 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -82.796 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -868.392048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.392048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.879885 (E_RNA) where: Base-Base interactions energy: -589.128 where: short stacking energy: -264.628 Base-Backbone interact. energy: -0.541 local terms energy: -280.210332 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -857.903267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.903267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.440952 (E_RNA) where: Base-Base interactions energy: -583.504 where: short stacking energy: -258.231 Base-Backbone interact. energy: -0.319 local terms energy: -275.618073 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -807.197008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.197008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.309008 (E_RNA) where: Base-Base interactions energy: -566.359 where: short stacking energy: -244.210 Base-Backbone interact. energy: 5.098 local terms energy: -247.048859 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -797.076776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.076776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.951328 (E_RNA) where: Base-Base interactions energy: -559.746 where: short stacking energy: -225.113 Base-Backbone interact. energy: -0.798 local terms energy: -237.406794 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -65.461 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1088.507279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.507279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.744482 (E_RNA) where: Base-Base interactions energy: -740.016 where: short stacking energy: -320.966 Base-Backbone interact. energy: -0.562 local terms energy: -348.166724 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -66.478 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -103.291 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1088.780225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.780225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.572681 (E_RNA) where: Base-Base interactions energy: -772.956 where: short stacking energy: -327.837 Base-Backbone interact. energy: 0.077 local terms energy: -316.693469 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -71.642 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -98.642 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1059.370096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.829453 (E_RNA) where: Base-Base interactions energy: -732.582 where: short stacking energy: -309.847 Base-Backbone interact. energy: -0.863 local terms energy: -326.383487 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -100.913 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -997.114977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.114977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.726588 (E_RNA) where: Base-Base interactions energy: -695.765 where: short stacking energy: -294.693 Base-Backbone interact. energy: -0.710 local terms energy: -301.251086 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -92.914 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -966.212354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.212354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.930367 (E_RNA) where: Base-Base interactions energy: -665.990 where: short stacking energy: -285.018 Base-Backbone interact. energy: -0.253 local terms energy: -300.687367 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -85.197 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -923.259857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.259857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.430979 (E_RNA) where: Base-Base interactions energy: -621.525 where: short stacking energy: -272.596 Base-Backbone interact. energy: -1.659 local terms energy: -301.246764 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -66.930 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -898.234986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.234986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.086723 (E_RNA) where: Base-Base interactions energy: -621.184 where: short stacking energy: -284.532 Base-Backbone interact. energy: -1.367 local terms energy: -276.535604 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -82.834 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: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -850.824602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.824602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.407745 (E_RNA) where: Base-Base interactions energy: -590.369 where: short stacking energy: -245.318 Base-Backbone interact. energy: -2.862 local terms energy: -258.177510 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -828.321075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.321075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.698168 (E_RNA) where: Base-Base interactions energy: -571.734 where: short stacking energy: -246.930 Base-Backbone interact. energy: -1.293 local terms energy: -256.670351 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -810.200286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.200286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.168999 (E_RNA) where: Base-Base interactions energy: -570.200 where: short stacking energy: -243.633 Base-Backbone interact. energy: -0.959 local terms energy: -240.010197 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1089.952673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.952673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.130468 (E_RNA) where: Base-Base interactions energy: -761.765 where: short stacking energy: -329.154 Base-Backbone interact. energy: 2.268 local terms energy: -331.633214 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -101.986 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1088.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.162095 (E_RNA) where: Base-Base interactions energy: -754.183 where: short stacking energy: -333.629 Base-Backbone interact. energy: -0.576 local terms energy: -334.402850 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -108.363 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1064.249065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.249065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.059648 (E_RNA) where: Base-Base interactions energy: -749.332 where: short stacking energy: -313.226 Base-Backbone interact. energy: -1.739 local terms energy: -313.989082 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -95.714 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -998.081894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.081894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.152386 (E_RNA) where: Base-Base interactions energy: -680.426 where: short stacking energy: -297.825 Base-Backbone interact. energy: -0.532 local terms energy: -318.194524 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -98.095 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -962.728467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.728467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.511584 (E_RNA) where: Base-Base interactions energy: -658.379 where: short stacking energy: -297.331 Base-Backbone interact. energy: -0.597 local terms energy: -305.534818 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -84.937 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -907.440441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.440441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.512442 (E_RNA) where: Base-Base interactions energy: -614.185 where: short stacking energy: -274.438 Base-Backbone interact. energy: -0.411 local terms energy: -293.916794 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -80.640 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -888.185254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.185254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.130999 (E_RNA) where: Base-Base interactions energy: -623.811 where: short stacking energy: -255.062 Base-Backbone interact. energy: -1.875 local terms energy: -263.445023 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -81.660 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -867.895727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.895727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.882708 (E_RNA) where: Base-Base interactions energy: -592.111 where: short stacking energy: -258.253 Base-Backbone interact. energy: -0.889 local terms energy: -275.883407 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -79.178 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -824.507647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.507647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.537413 (E_RNA) where: Base-Base interactions energy: -569.839 where: short stacking energy: -249.450 Base-Backbone interact. energy: -0.390 local terms energy: -255.308003 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -805.402989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.402989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.049827 (E_RNA) where: Base-Base interactions energy: -561.794 where: short stacking energy: -258.730 Base-Backbone interact. energy: -2.554 local terms energy: -242.700889 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1083.445785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.445785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.897731 (E_RNA) where: Base-Base interactions energy: -747.884 where: short stacking energy: -327.091 Base-Backbone interact. energy: -1.211 local terms energy: -334.803053 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -98.071 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1079.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.282272 (E_RNA) where: Base-Base interactions energy: -738.995 where: short stacking energy: -323.006 Base-Backbone interact. energy: -1.019 local terms energy: -340.268575 where: bonds (distance) C4'-P energy: -62.532 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -102.537 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -997.898570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.898570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.264979 (E_RNA) where: Base-Base interactions energy: -690.759 where: short stacking energy: -298.410 Base-Backbone interact. energy: -1.431 local terms energy: -307.074944 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -87.486 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1037.189891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.189891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.758585 (E_RNA) where: Base-Base interactions energy: -723.430 where: short stacking energy: -295.009 Base-Backbone interact. energy: -1.742 local terms energy: -312.587217 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -92.345 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1022.559858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.559858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.155205 (E_RNA) where: Base-Base interactions energy: -711.437 where: short stacking energy: -312.269 Base-Backbone interact. energy: 0.035 local terms energy: -311.753679 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -94.687 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -917.614940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.614940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.687812 (E_RNA) where: Base-Base interactions energy: -640.855 where: short stacking energy: -283.288 Base-Backbone interact. energy: -2.488 local terms energy: -275.345120 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -938.774671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.774671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.702411 (E_RNA) where: Base-Base interactions energy: -656.968 where: short stacking energy: -280.616 Base-Backbone interact. energy: -0.707 local terms energy: -282.027359 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -82.571 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -853.680816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.680816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.546490 (E_RNA) where: Base-Base interactions energy: -585.683 where: short stacking energy: -258.309 Base-Backbone interact. energy: 1.555 local terms energy: -270.418902 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -75.542 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -827.791851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.791851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.076868 (E_RNA) where: Base-Base interactions energy: -577.894 where: short stacking energy: -254.026 Base-Backbone interact. energy: -0.445 local terms energy: -251.737605 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -836.018924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.018924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.443938 (E_RNA) where: Base-Base interactions energy: -597.433 where: short stacking energy: -254.291 Base-Backbone interact. energy: -1.133 local terms energy: -238.877368 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -74.830 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: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1109.117281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.117281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.768575 (E_RNA) where: Base-Base interactions energy: -765.155 where: short stacking energy: -331.491 Base-Backbone interact. energy: -1.115 local terms energy: -343.498888 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -99.788 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1066.340435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.340435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.236620 (E_RNA) where: Base-Base interactions energy: -738.428 where: short stacking energy: -325.500 Base-Backbone interact. energy: -0.193 local terms energy: -329.615486 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -99.701 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1029.412793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.412793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.231020 (E_RNA) where: Base-Base interactions energy: -702.764 where: short stacking energy: -302.918 Base-Backbone interact. energy: -0.978 local terms energy: -326.489298 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -96.538 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1047.330062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.330062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.333805 (E_RNA) where: Base-Base interactions energy: -715.212 where: short stacking energy: -319.102 Base-Backbone interact. energy: -0.466 local terms energy: -332.655913 where: bonds (distance) C4'-P energy: -60.208 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -100.795 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1015.544805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.138823 (E_RNA) where: Base-Base interactions energy: -706.414 where: short stacking energy: -292.550 Base-Backbone interact. energy: -1.267 local terms energy: -308.457618 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -88.150 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -958.913515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.913515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.400082 (E_RNA) where: Base-Base interactions energy: -673.402 where: short stacking energy: -294.743 Base-Backbone interact. energy: -1.035 local terms energy: -284.962350 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -889.900210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.900210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.624327 (E_RNA) where: Base-Base interactions energy: -614.473 where: short stacking energy: -262.466 Base-Backbone interact. energy: -0.395 local terms energy: -275.756405 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -854.354181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.354181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.482781 (E_RNA) where: Base-Base interactions energy: -579.821 where: short stacking energy: -238.922 Base-Backbone interact. energy: -0.500 local terms energy: -275.162062 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -69.560 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -825.747659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.747659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.027364 (E_RNA) where: Base-Base interactions energy: -561.351 where: short stacking energy: -237.734 Base-Backbone interact. energy: -1.778 local terms energy: -263.898735 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -813.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.324524 (E_RNA) where: Base-Base interactions energy: -572.311 where: short stacking energy: -248.811 Base-Backbone interact. energy: -1.534 local terms energy: -240.479915 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1083.656154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.656154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.570389 (E_RNA) where: Base-Base interactions energy: -748.624 where: short stacking energy: -302.608 Base-Backbone interact. energy: 1.053 local terms energy: -336.999464 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -100.093 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1089.713142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.713142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.077553 (E_RNA) where: Base-Base interactions energy: -755.363 where: short stacking energy: -330.553 Base-Backbone interact. energy: -0.395 local terms energy: -334.319689 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -104.533 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: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1062.706073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.706073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.241705 (E_RNA) where: Base-Base interactions energy: -727.944 where: short stacking energy: -323.134 Base-Backbone interact. energy: -0.898 local terms energy: -334.399783 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -103.310 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1011.756122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.756122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.267515 (E_RNA) where: Base-Base interactions energy: -700.558 where: short stacking energy: -294.042 Base-Backbone interact. energy: -0.477 local terms energy: -312.233184 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -66.038 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -90.131 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -983.892131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.892131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.834340 (E_RNA) where: Base-Base interactions energy: -681.948 where: short stacking energy: -286.151 Base-Backbone interact. energy: -1.115 local terms energy: -301.771007 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -874.402852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.402852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.553855 (E_RNA) where: Base-Base interactions energy: -596.482 where: short stacking energy: -254.770 Base-Backbone interact. energy: 2.061 local terms energy: -282.132832 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -74.575 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -879.260928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.260928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.567600 (E_RNA) where: Base-Base interactions energy: -598.648 where: short stacking energy: -276.397 Base-Backbone interact. energy: -0.928 local terms energy: -280.992156 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -79.514 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -863.686790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.686790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.618055 (E_RNA) where: Base-Base interactions energy: -589.861 where: short stacking energy: -256.891 Base-Backbone interact. energy: 1.768 local terms energy: -276.525324 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -76.104 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -823.890767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.890767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.467572 (E_RNA) where: Base-Base interactions energy: -584.008 where: short stacking energy: -239.035 Base-Backbone interact. energy: -0.297 local terms energy: -241.163331 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -816.872309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.872309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.992689 (E_RNA) where: Base-Base interactions energy: -574.667 where: short stacking energy: -243.269 Base-Backbone interact. energy: -0.539 local terms energy: -243.786626 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1080.145334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.145334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.769991 (E_RNA) where: Base-Base interactions energy: -741.526 where: short stacking energy: -329.229 Base-Backbone interact. energy: -0.861 local terms energy: -338.382748 where: bonds (distance) C4'-P energy: -66.623 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -101.694 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1066.237397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.237397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.716632 (E_RNA) where: Base-Base interactions energy: -741.559 where: short stacking energy: -312.520 Base-Backbone interact. energy: -0.022 local terms energy: -325.135553 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -70.494 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -102.868 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1062.808794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.808794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.585851 (E_RNA) where: Base-Base interactions energy: -726.019 where: short stacking energy: -319.964 Base-Backbone interact. energy: -1.060 local terms energy: -336.506326 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -105.605 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -998.166139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.166139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.332174 (E_RNA) where: Base-Base interactions energy: -702.118 where: short stacking energy: -287.976 Base-Backbone interact. energy: -0.479 local terms energy: -296.735655 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -82.463 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -991.509828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.509828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.145608 (E_RNA) where: Base-Base interactions energy: -674.405 where: short stacking energy: -294.926 Base-Backbone interact. energy: -0.456 local terms energy: -317.284179 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -91.729 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -885.891528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.891528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.837308 (E_RNA) where: Base-Base interactions energy: -605.797 where: short stacking energy: -266.451 Base-Backbone interact. energy: -0.398 local terms energy: -280.642133 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -883.801776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.801776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.764193 (E_RNA) where: Base-Base interactions energy: -604.979 where: short stacking energy: -258.617 Base-Backbone interact. energy: -0.346 local terms energy: -280.440018 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -839.934381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.934381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.598563 (E_RNA) where: Base-Base interactions energy: -577.308 where: short stacking energy: -253.554 Base-Backbone interact. energy: -0.006 local terms energy: -263.285222 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -861.556360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.556360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.238433 (E_RNA) where: Base-Base interactions energy: -603.918 where: short stacking energy: -257.944 Base-Backbone interact. energy: 2.690 local terms energy: -261.010169 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -74.670 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -812.370153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.370153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.001591 (E_RNA) where: Base-Base interactions energy: -558.893 where: short stacking energy: -228.869 Base-Backbone interact. energy: -1.031 local terms energy: -255.077859 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1075.126599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.126599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.642736 (E_RNA) where: Base-Base interactions energy: -748.804 where: short stacking energy: -331.927 Base-Backbone interact. energy: 0.575 local terms energy: -327.413587 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -102.816 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1080.000954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.000954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.025277 (E_RNA) where: Base-Base interactions energy: -741.987 where: short stacking energy: -310.173 Base-Backbone interact. energy: -1.399 local terms energy: -337.639171 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -77.266 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -97.157 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1058.600608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.600608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.467005 (E_RNA) where: Base-Base interactions energy: -741.303 where: short stacking energy: -311.657 Base-Backbone interact. energy: -0.067 local terms energy: -318.096658 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -100.522 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -999.960606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.960606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.130780 (E_RNA) where: Base-Base interactions energy: -694.347 where: short stacking energy: -282.207 Base-Backbone interact. energy: 1.702 local terms energy: -308.485802 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -81.815 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -952.545727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.545727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.182538 (E_RNA) where: Base-Base interactions energy: -660.565 where: short stacking energy: -270.332 Base-Backbone interact. energy: -0.477 local terms energy: -292.140796 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -83.706 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -904.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.680868 (E_RNA) where: Base-Base interactions energy: -618.377 where: short stacking energy: -268.877 Base-Backbone interact. energy: -1.294 local terms energy: -286.010178 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -890.093416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.093416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.517292 (E_RNA) where: Base-Base interactions energy: -630.127 where: short stacking energy: -241.960 Base-Backbone interact. energy: 4.000 local terms energy: -264.390947 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -837.005015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.005015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.574373 (E_RNA) where: Base-Base interactions energy: -576.714 where: short stacking energy: -235.446 Base-Backbone interact. energy: -0.738 local terms energy: -261.122348 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -65.575 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -866.774908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.774908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.560125 (E_RNA) where: Base-Base interactions energy: -590.539 where: short stacking energy: -258.378 Base-Backbone interact. energy: -0.511 local terms energy: -277.510306 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -781.117802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.117802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.861860 (E_RNA) where: Base-Base interactions energy: -533.962 where: short stacking energy: -217.006 Base-Backbone interact. energy: 0.206 local terms energy: -252.105272 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1099.802032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.802032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.209854 (E_RNA) where: Base-Base interactions energy: -753.936 where: short stacking energy: -321.357 Base-Backbone interact. energy: -0.485 local terms energy: -345.789192 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -106.717 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1081.048355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.048355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.565385 (E_RNA) where: Base-Base interactions energy: -736.563 where: short stacking energy: -316.397 Base-Backbone interact. energy: -0.905 local terms energy: -344.097528 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -66.428 flat angles C4'-P-C4' energy: -64.339 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -105.978 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1053.219736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.219736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.472317 (E_RNA) where: Base-Base interactions energy: -722.305 where: short stacking energy: -297.641 Base-Backbone interact. energy: -0.792 local terms energy: -330.376096 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -96.234 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -994.430258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.430258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.128256 (E_RNA) where: Base-Base interactions energy: -688.378 where: short stacking energy: -291.610 Base-Backbone interact. energy: -0.131 local terms energy: -306.618710 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -62.959 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -91.148 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -942.386965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.386965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.016330 (E_RNA) where: Base-Base interactions energy: -653.738 where: short stacking energy: -279.035 Base-Backbone interact. energy: -0.608 local terms energy: -289.669886 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -80.949 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -905.497945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.497945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.294624 (E_RNA) where: Base-Base interactions energy: -621.777 where: short stacking energy: -265.336 Base-Backbone interact. energy: -1.193 local terms energy: -283.324753 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -871.882195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.882195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.185533 (E_RNA) where: Base-Base interactions energy: -590.802 where: short stacking energy: -264.096 Base-Backbone interact. energy: 2.668 local terms energy: -285.051816 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -91.348 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: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -859.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.039663 (E_RNA) where: Base-Base interactions energy: -589.132 where: short stacking energy: -241.445 Base-Backbone interact. energy: -1.169 local terms energy: -269.738298 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -880.862381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.862381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.655038 (E_RNA) where: Base-Base interactions energy: -604.240 where: short stacking energy: -256.792 Base-Backbone interact. energy: -0.802 local terms energy: -276.613179 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -84.743 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -797.619860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.619860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.058271 (E_RNA) where: Base-Base interactions energy: -552.191 where: short stacking energy: -233.540 Base-Backbone interact. energy: -0.481 local terms energy: -246.386648 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1089.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.121211 (E_RNA) where: Base-Base interactions energy: -755.515 where: short stacking energy: -324.922 Base-Backbone interact. energy: -0.955 local terms energy: -333.651202 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -99.010 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1067.204416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.204416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.885046 (E_RNA) where: Base-Base interactions energy: -748.474 where: short stacking energy: -321.793 Base-Backbone interact. energy: -0.021 local terms energy: -319.390178 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -101.095 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1029.039608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.039608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.475370 (E_RNA) where: Base-Base interactions energy: -710.405 where: short stacking energy: -299.841 Base-Backbone interact. energy: -0.882 local terms energy: -318.188487 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -93.325 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -985.425195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.425195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.549598 (E_RNA) where: Base-Base interactions energy: -685.545 where: short stacking energy: -281.110 Base-Backbone interact. energy: -0.480 local terms energy: -300.524041 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -957.509970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.509970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.804933 (E_RNA) where: Base-Base interactions energy: -657.855 where: short stacking energy: -289.355 Base-Backbone interact. energy: 3.815 local terms energy: -304.764294 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -86.952 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -893.822610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.822610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.329210 (E_RNA) where: Base-Base interactions energy: -625.737 where: short stacking energy: -259.347 Base-Backbone interact. energy: -0.168 local terms energy: -268.424032 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -847.805518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.805518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.754992 (E_RNA) where: Base-Base interactions energy: -588.790 where: short stacking energy: -253.689 Base-Backbone interact. energy: -0.385 local terms energy: -259.580002 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -877.925270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.925270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.102191 (E_RNA) where: Base-Base interactions energy: -606.241 where: short stacking energy: -259.284 Base-Backbone interact. energy: -1.061 local terms energy: -271.799723 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -76.189 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -817.620180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.620180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.594637 (E_RNA) where: Base-Base interactions energy: -547.532 where: short stacking energy: -227.387 Base-Backbone interact. energy: -1.446 local terms energy: -269.616187 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -796.251660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.251660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.361477 (E_RNA) where: Base-Base interactions energy: -551.895 where: short stacking energy: -228.984 Base-Backbone interact. energy: -1.968 local terms energy: -244.497985 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -67.790 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1098.604714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.604714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.589170 (E_RNA) where: Base-Base interactions energy: -757.559 where: short stacking energy: -337.179 Base-Backbone interact. energy: 0.218 local terms energy: -342.247969 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -100.904 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1075.272742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.272742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.801728 (E_RNA) where: Base-Base interactions energy: -733.814 where: short stacking energy: -322.873 Base-Backbone interact. energy: 0.004 local terms energy: -341.991508 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -103.244 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1024.083096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.174467 (E_RNA) where: Base-Base interactions energy: -710.598 where: short stacking energy: -322.217 Base-Backbone interact. energy: -0.983 local terms energy: -313.593212 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -97.873 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -993.534043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.534043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.102649 (E_RNA) where: Base-Base interactions energy: -694.732 where: short stacking energy: -299.851 Base-Backbone interact. energy: -0.728 local terms energy: -298.642409 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -91.275 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -965.894713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.894713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.563893 (E_RNA) where: Base-Base interactions energy: -673.680 where: short stacking energy: -285.993 Base-Backbone interact. energy: -1.094 local terms energy: -291.789629 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -78.423 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -928.702864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.702864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.857828 (E_RNA) where: Base-Base interactions energy: -650.062 where: short stacking energy: -263.574 Base-Backbone interact. energy: -0.686 local terms energy: -279.109899 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -79.076 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: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -864.356137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.356137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.728254 (E_RNA) where: Base-Base interactions energy: -597.883 where: short stacking energy: -273.762 Base-Backbone interact. energy: -1.236 local terms energy: -266.608706 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -855.291598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.291598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.562223 (E_RNA) where: Base-Base interactions energy: -580.945 where: short stacking energy: -258.649 Base-Backbone interact. energy: 1.308 local terms energy: -277.925342 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -84.452 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -842.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.206259 (E_RNA) where: Base-Base interactions energy: -589.222 where: short stacking energy: -255.589 Base-Backbone interact. energy: 0.569 local terms energy: -254.553165 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -814.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.290818 (E_RNA) where: Base-Base interactions energy: -549.940 where: short stacking energy: -235.046 Base-Backbone interact. energy: -1.091 local terms energy: -264.259662 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -67.915 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: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1084.897786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.897786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.605616 (E_RNA) where: Base-Base interactions energy: -744.292 where: short stacking energy: -329.402 Base-Backbone interact. energy: 1.181 local terms energy: -342.494748 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -72.849 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -96.566 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1084.916629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.916629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.688372 (E_RNA) where: Base-Base interactions energy: -742.357 where: short stacking energy: -330.927 Base-Backbone interact. energy: -0.097 local terms energy: -343.234401 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -101.662 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1018.875629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.875629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.314446 (E_RNA) where: Base-Base interactions energy: -696.310 where: short stacking energy: -302.744 Base-Backbone interact. energy: -2.240 local terms energy: -320.765211 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1008.077015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.077015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.656654 (E_RNA) where: Base-Base interactions energy: -695.654 where: short stacking energy: -301.677 Base-Backbone interact. energy: -1.604 local terms energy: -311.399230 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -944.892254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.892254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.695149 (E_RNA) where: Base-Base interactions energy: -675.421 where: short stacking energy: -296.281 Base-Backbone interact. energy: -0.553 local terms energy: -271.720627 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -951.889371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.889371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.331831 (E_RNA) where: Base-Base interactions energy: -664.629 where: short stacking energy: -286.533 Base-Backbone interact. energy: -0.869 local terms energy: -286.834230 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -859.143649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.143649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.319137 (E_RNA) where: Base-Base interactions energy: -590.737 where: short stacking energy: -249.674 Base-Backbone interact. energy: -0.431 local terms energy: -269.150699 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -836.852431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.852431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.150653 (E_RNA) where: Base-Base interactions energy: -567.815 where: short stacking energy: -245.257 Base-Backbone interact. energy: -0.750 local terms energy: -269.585586 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -831.726837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.726837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.415098 (E_RNA) where: Base-Base interactions energy: -580.415 where: short stacking energy: -252.506 Base-Backbone interact. energy: -1.376 local terms energy: -250.623574 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -800.809683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.809683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.432989 (E_RNA) where: Base-Base interactions energy: -555.679 where: short stacking energy: -229.734 Base-Backbone interact. energy: -0.889 local terms energy: -245.865340 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -61.419 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: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1089.978709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.978709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.229540 (E_RNA) where: Base-Base interactions energy: -749.366 where: short stacking energy: -337.000 Base-Backbone interact. energy: -0.194 local terms energy: -340.670146 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -103.731 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1071.341923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.341923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.580156 (E_RNA) where: Base-Base interactions energy: -746.591 where: short stacking energy: -323.259 Base-Backbone interact. energy: -0.354 local terms energy: -324.634755 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -69.508 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -101.292 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1044.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.971698 (E_RNA) where: Base-Base interactions energy: -729.124 where: short stacking energy: -316.266 Base-Backbone interact. energy: -1.188 local terms energy: -314.659320 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -93.180 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1039.202006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.202006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.876749 (E_RNA) where: Base-Base interactions energy: -716.611 where: short stacking energy: -322.034 Base-Backbone interact. energy: 0.340 local terms energy: -323.605625 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -102.144 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -970.686689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.686689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.115892 (E_RNA) where: Base-Base interactions energy: -684.412 where: short stacking energy: -293.145 Base-Backbone interact. energy: -0.808 local terms energy: -285.896033 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -85.993 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -940.575612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.575612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.290713 (E_RNA) where: Base-Base interactions energy: -667.703 where: short stacking energy: -276.843 Base-Backbone interact. energy: -1.388 local terms energy: -272.198998 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -875.452394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.452394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.001345 (E_RNA) where: Base-Base interactions energy: -588.086 where: short stacking energy: -260.105 Base-Backbone interact. energy: 0.841 local terms energy: -290.755894 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -82.098 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -847.620768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.620768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.945315 (E_RNA) where: Base-Base interactions energy: -581.017 where: short stacking energy: -259.779 Base-Backbone interact. energy: -1.412 local terms energy: -266.517220 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -73.727 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -824.992186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.992186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.582515 (E_RNA) where: Base-Base interactions energy: -561.918 where: short stacking energy: -237.330 Base-Backbone interact. energy: 1.195 local terms energy: -265.860385 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -71.123 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -808.099879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.099879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.067712 (E_RNA) where: Base-Base interactions energy: -568.818 where: short stacking energy: -239.157 Base-Backbone interact. energy: -2.042 local terms energy: -239.207086 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 1.968 (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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1111.412118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.412118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.683879 (E_RNA) where: Base-Base interactions energy: -756.678 where: short stacking energy: -334.082 Base-Backbone interact. energy: 1.827 local terms energy: -357.832430 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -72.605 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -111.331 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1066.867223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.867223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.686228 (E_RNA) where: Base-Base interactions energy: -740.926 where: short stacking energy: -316.728 Base-Backbone interact. energy: -1.423 local terms energy: -325.337772 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -97.261 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1040.140241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.140241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.751870 (E_RNA) where: Base-Base interactions energy: -717.588 where: short stacking energy: -311.625 Base-Backbone interact. energy: 0.333 local terms energy: -323.496668 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -95.555 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1032.558407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.558407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.263757 (E_RNA) where: Base-Base interactions energy: -726.061 where: short stacking energy: -310.298 Base-Backbone interact. energy: -1.639 local terms energy: -306.563773 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -93.146 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -986.014746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.014746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.303548 (E_RNA) where: Base-Base interactions energy: -686.756 where: short stacking energy: -280.655 Base-Backbone interact. energy: 0.888 local terms energy: -300.436093 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -83.156 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -957.262866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.262866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.176794 (E_RNA) where: Base-Base interactions energy: -651.632 where: short stacking energy: -279.034 Base-Backbone interact. energy: -0.199 local terms energy: -306.345980 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -80.508 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -889.219126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.219126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.797422 (E_RNA) where: Base-Base interactions energy: -613.042 where: short stacking energy: -252.275 Base-Backbone interact. energy: 0.290 local terms energy: -277.045151 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -854.712817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.712817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.903963 (E_RNA) where: Base-Base interactions energy: -594.995 where: short stacking energy: -253.368 Base-Backbone interact. energy: -0.969 local terms energy: -259.939516 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -70.448 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -818.061292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.061292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.333824 (E_RNA) where: Base-Base interactions energy: -567.172 where: short stacking energy: -244.702 Base-Backbone interact. energy: 0.212 local terms energy: -252.373966 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -821.638981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.638981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.719178 (E_RNA) where: Base-Base interactions energy: -559.833 where: short stacking energy: -233.630 Base-Backbone interact. energy: -0.436 local terms energy: -262.450347 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -75.456 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: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1093.607237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.607237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.198642 (E_RNA) where: Base-Base interactions energy: -748.867 where: short stacking energy: -325.142 Base-Backbone interact. energy: -0.838 local terms energy: -344.493668 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1070.323245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.323245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.170740 (E_RNA) where: Base-Base interactions energy: -748.797 where: short stacking energy: -321.908 Base-Backbone interact. energy: -0.601 local terms energy: -321.773286 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -95.804 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1038.572930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.572930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.931832 (E_RNA) where: Base-Base interactions energy: -723.957 where: short stacking energy: -306.861 Base-Backbone interact. energy: -0.416 local terms energy: -314.559628 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -92.639 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -988.164395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.164395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.952879 (E_RNA) where: Base-Base interactions energy: -694.201 where: short stacking energy: -286.476 Base-Backbone interact. energy: -1.241 local terms energy: -293.511427 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -68.327 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1028.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.862684 (E_RNA) where: Base-Base interactions energy: -715.352 where: short stacking energy: -291.098 Base-Backbone interact. energy: -0.190 local terms energy: -313.321246 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -94.300 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -946.059490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.059490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.469566 (E_RNA) where: Base-Base interactions energy: -656.953 where: short stacking energy: -273.899 Base-Backbone interact. energy: -0.671 local terms energy: -289.845376 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -84.126 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -852.239702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.239702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.446000 (E_RNA) where: Base-Base interactions energy: -603.735 where: short stacking energy: -241.454 Base-Backbone interact. energy: 0.404 local terms energy: -250.114679 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -67.221 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -819.420871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.420871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.288230 (E_RNA) where: Base-Base interactions energy: -556.310 where: short stacking energy: -239.295 Base-Backbone interact. energy: 3.641 local terms energy: -268.620036 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -821.363886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.363886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.413941 (E_RNA) where: Base-Base interactions energy: -556.508 where: short stacking energy: -235.272 Base-Backbone interact. energy: -0.290 local terms energy: -265.615999 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -80.338 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -827.410606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.410606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.810378 (E_RNA) where: Base-Base interactions energy: -559.885 where: short stacking energy: -225.912 Base-Backbone interact. energy: -1.017 local terms energy: -268.909233 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1096.972425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.972425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.595019 (E_RNA) where: Base-Base interactions energy: -774.092 where: short stacking energy: -339.135 Base-Backbone interact. energy: -0.148 local terms energy: -323.354472 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -101.194 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1076.050825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.050825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.765763 (E_RNA) where: Base-Base interactions energy: -737.658 where: short stacking energy: -317.689 Base-Backbone interact. energy: -0.123 local terms energy: -338.984778 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -97.428 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1039.701005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.701005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.133824 (E_RNA) where: Base-Base interactions energy: -719.086 where: short stacking energy: -302.895 Base-Backbone interact. energy: 2.131 local terms energy: -323.178881 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -93.477 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -991.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.088354 (E_RNA) where: Base-Base interactions energy: -679.683 where: short stacking energy: -290.940 Base-Backbone interact. energy: -0.656 local terms energy: -312.748655 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -65.774 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -88.434 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -994.899063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.899063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.568268 (E_RNA) where: Base-Base interactions energy: -708.274 where: short stacking energy: -272.693 Base-Backbone interact. energy: -2.152 local terms energy: -285.142308 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -78.608 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -982.188924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.188924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.659442 (E_RNA) where: Base-Base interactions energy: -683.140 where: short stacking energy: -286.591 Base-Backbone interact. energy: -1.169 local terms energy: -298.351421 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -87.272 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -890.929589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.398415 (E_RNA) where: Base-Base interactions energy: -611.894 where: short stacking energy: -261.114 Base-Backbone interact. energy: -1.141 local terms energy: -279.363883 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -75.536 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -816.003007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.003007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.769894 (E_RNA) where: Base-Base interactions energy: -564.374 where: short stacking energy: -246.411 Base-Backbone interact. energy: 1.089 local terms energy: -255.485110 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -854.779958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.779958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.513145 (E_RNA) where: Base-Base interactions energy: -608.835 where: short stacking energy: -281.557 Base-Backbone interact. energy: -0.575 local terms energy: -247.102622 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -827.809598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.809598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.089809 (E_RNA) where: Base-Base interactions energy: -577.336 where: short stacking energy: -240.404 Base-Backbone interact. energy: -1.015 local terms energy: -251.738348 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1094.949235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.949235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.570605 (E_RNA) where: Base-Base interactions energy: -748.593 where: short stacking energy: -329.415 Base-Backbone interact. energy: -1.261 local terms energy: -345.716786 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -54.871 tors. eta vs tors. theta energy: -101.975 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1077.459886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.459886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.133184 (E_RNA) where: Base-Base interactions energy: -759.534 where: short stacking energy: -333.893 Base-Backbone interact. energy: -0.404 local terms energy: -318.194821 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -96.634 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1050.453959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.453959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.795495 (E_RNA) where: Base-Base interactions energy: -706.543 where: short stacking energy: -299.797 Base-Backbone interact. energy: -1.413 local terms energy: -342.838810 where: bonds (distance) C4'-P energy: -64.730 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -98.631 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -993.648766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.648766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.407105 (E_RNA) where: Base-Base interactions energy: -700.689 where: short stacking energy: -294.848 Base-Backbone interact. energy: -1.467 local terms energy: -292.250777 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -82.715 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -994.665140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.665140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.474990 (E_RNA) where: Base-Base interactions energy: -674.628 where: short stacking energy: -291.913 Base-Backbone interact. energy: 1.436 local terms energy: -322.283078 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -93.586 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -941.651488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.651488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.725551 (E_RNA) where: Base-Base interactions energy: -646.346 where: short stacking energy: -267.116 Base-Backbone interact. energy: 0.279 local terms energy: -296.659357 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -84.312 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -872.218169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.218169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.732645 (E_RNA) where: Base-Base interactions energy: -596.521 where: short stacking energy: -258.537 Base-Backbone interact. energy: -1.569 local terms energy: -275.642597 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -873.770016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.770016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.214953 (E_RNA) where: Base-Base interactions energy: -598.788 where: short stacking energy: -250.213 Base-Backbone interact. energy: -1.107 local terms energy: -275.320350 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -76.145 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -807.003415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.003415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.652077 (E_RNA) where: Base-Base interactions energy: -562.761 where: short stacking energy: -237.443 Base-Backbone interact. energy: -0.484 local terms energy: -245.407022 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -774.545742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.545742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.550400 (E_RNA) where: Base-Base interactions energy: -516.143 where: short stacking energy: -213.168 Base-Backbone interact. energy: -0.758 local terms energy: -259.649740 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1092.658062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.658062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.133653 (E_RNA) where: Base-Base interactions energy: -744.720 where: short stacking energy: -325.749 Base-Backbone interact. energy: -0.488 local terms energy: -347.925407 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -103.327 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1087.138897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.138897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.505382 (E_RNA) where: Base-Base interactions energy: -771.051 where: short stacking energy: -327.181 Base-Backbone interact. energy: -0.092 local terms energy: -316.362204 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -104.729 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1045.404761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.404761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.127235 (E_RNA) where: Base-Base interactions energy: -734.687 where: short stacking energy: -326.283 Base-Backbone interact. energy: -0.432 local terms energy: -311.008784 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -95.487 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1004.317227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.317227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.548591 (E_RNA) where: Base-Base interactions energy: -694.924 where: short stacking energy: -295.165 Base-Backbone interact. energy: -1.232 local terms energy: -309.392859 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -90.367 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -974.979224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.979224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.786333 (E_RNA) where: Base-Base interactions energy: -665.518 where: short stacking energy: -288.594 Base-Backbone interact. energy: -0.442 local terms energy: -309.826478 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -91.208 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -966.420797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.420797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.182573 (E_RNA) where: Base-Base interactions energy: -663.042 where: short stacking energy: -290.063 Base-Backbone interact. energy: 1.256 local terms energy: -305.396339 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -94.856 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -847.888291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.888291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.046915 (E_RNA) where: Base-Base interactions energy: -584.079 where: short stacking energy: -258.872 Base-Backbone interact. energy: 0.168 local terms energy: -265.135499 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -67.716 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -886.307050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.307050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.967464 (E_RNA) where: Base-Base interactions energy: -612.634 where: short stacking energy: -255.086 Base-Backbone interact. energy: 1.111 local terms energy: -276.444492 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -804.637157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.637157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.371310 (E_RNA) where: Base-Base interactions energy: -549.416 where: short stacking energy: -240.584 Base-Backbone interact. energy: -0.305 local terms energy: -255.650808 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -58.217 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -791.203590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.203590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.778189 (E_RNA) where: Base-Base interactions energy: -521.913 where: short stacking energy: -220.047 Base-Backbone interact. energy: -0.532 local terms energy: -270.332613 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1102.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.313230 (E_RNA) where: Base-Base interactions energy: -762.360 where: short stacking energy: -331.977 Base-Backbone interact. energy: -0.871 local terms energy: -340.082289 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -105.895 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1085.414370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.414370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.022300 (E_RNA) where: Base-Base interactions energy: -769.589 where: short stacking energy: -333.067 Base-Backbone interact. energy: -1.934 local terms energy: -314.500188 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -103.051 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1025.881328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.881328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.042560 (E_RNA) where: Base-Base interactions energy: -707.878 where: short stacking energy: -303.692 Base-Backbone interact. energy: -1.031 local terms energy: -318.133631 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -88.032 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -987.687352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.687352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.991541 (E_RNA) where: Base-Base interactions energy: -667.704 where: short stacking energy: -296.575 Base-Backbone interact. energy: -0.544 local terms energy: -319.743481 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -97.731 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -965.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.516751 (E_RNA) where: Base-Base interactions energy: -677.268 where: short stacking energy: -279.483 Base-Backbone interact. energy: -0.462 local terms energy: -288.786851 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -80.282 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -921.275497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.275497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.894709 (E_RNA) where: Base-Base interactions energy: -636.444 where: short stacking energy: -272.779 Base-Backbone interact. energy: -0.873 local terms energy: -285.577459 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -869.253935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.253935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.892740 (E_RNA) where: Base-Base interactions energy: -609.568 where: short stacking energy: -234.939 Base-Backbone interact. energy: 1.841 local terms energy: -263.165296 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -70.479 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -885.256891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.256891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.494800 (E_RNA) where: Base-Base interactions energy: -616.203 where: short stacking energy: -271.764 Base-Backbone interact. energy: -0.537 local terms energy: -269.754998 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -79.703 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -816.399683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.399683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.136968 (E_RNA) where: Base-Base interactions energy: -564.624 where: short stacking energy: -231.091 Base-Backbone interact. energy: -1.211 local terms energy: -251.302694 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -61.794 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -793.739354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.739354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.708479 (E_RNA) where: Base-Base interactions energy: -542.414 where: short stacking energy: -230.863 Base-Backbone interact. energy: -1.093 local terms energy: -257.201473 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1106.547907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.547907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.425223 (E_RNA) where: Base-Base interactions energy: -779.102 where: short stacking energy: -332.373 Base-Backbone interact. energy: -1.340 local terms energy: -326.982976 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -102.215 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1087.814483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.814483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.701943 (E_RNA) where: Base-Base interactions energy: -757.188 where: short stacking energy: -329.694 Base-Backbone interact. energy: -1.378 local terms energy: -330.135920 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -102.125 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1029.762169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.762169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.692741 (E_RNA) where: Base-Base interactions energy: -711.527 where: short stacking energy: -312.624 Base-Backbone interact. energy: -1.216 local terms energy: -317.949704 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -97.402 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: 484 Temperature: 1.050000 Total energy: -995.298989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.298989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.188802 (E_RNA) where: Base-Base interactions energy: -691.240 where: short stacking energy: -298.684 Base-Backbone interact. energy: -1.738 local terms energy: -303.210068 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -969.704564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.704564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.529114 (E_RNA) where: Base-Base interactions energy: -673.900 where: short stacking energy: -262.538 Base-Backbone interact. energy: -0.848 local terms energy: -295.781077 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -936.723161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.723161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.773999 (E_RNA) where: Base-Base interactions energy: -651.312 where: short stacking energy: -274.228 Base-Backbone interact. energy: 0.040 local terms energy: -286.501869 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -68.656 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -862.452691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.452691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.603598 (E_RNA) where: Base-Base interactions energy: -579.010 where: short stacking energy: -250.681 Base-Backbone interact. energy: -1.146 local terms energy: -284.447348 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -852.820614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.820614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.807358 (E_RNA) where: Base-Base interactions energy: -574.934 where: short stacking energy: -246.539 Base-Backbone interact. energy: -1.750 local terms energy: -278.123962 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -79.056 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -834.961915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.961915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.198769 (E_RNA) where: Base-Base interactions energy: -569.337 where: short stacking energy: -242.346 Base-Backbone interact. energy: -0.964 local terms energy: -265.898159 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -764.070752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.070752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.831142 (E_RNA) where: Base-Base interactions energy: -527.710 where: short stacking energy: -214.745 Base-Backbone interact. energy: -1.799 local terms energy: -236.322732 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1118.290262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.290262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.690732 (E_RNA) where: Base-Base interactions energy: -774.161 where: short stacking energy: -335.409 Base-Backbone interact. energy: -0.041 local terms energy: -344.488686 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -98.633 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1077.761285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.761285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.372497 (E_RNA) where: Base-Base interactions energy: -741.620 where: short stacking energy: -321.522 Base-Backbone interact. energy: -0.598 local terms energy: -336.154946 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -62.177 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -99.545 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: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1007.674188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.674188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.492928 (E_RNA) where: Base-Base interactions energy: -685.298 where: short stacking energy: -305.976 Base-Backbone interact. energy: -0.403 local terms energy: -322.791058 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -92.671 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1013.436057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.436057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.961527 (E_RNA) where: Base-Base interactions energy: -723.140 where: short stacking energy: -301.766 Base-Backbone interact. energy: -0.870 local terms energy: -289.951060 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -90.127 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -947.921583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.921583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.824485 (E_RNA) where: Base-Base interactions energy: -658.937 where: short stacking energy: -283.977 Base-Backbone interact. energy: -0.450 local terms energy: -289.437716 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -81.927 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -936.876909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.876909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.915679 (E_RNA) where: Base-Base interactions energy: -630.052 where: short stacking energy: -268.803 Base-Backbone interact. energy: -0.392 local terms energy: -307.470978 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -66.339 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -922.177035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.177035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.975990 (E_RNA) where: Base-Base interactions energy: -667.827 where: short stacking energy: -271.049 Base-Backbone interact. energy: -1.331 local terms energy: -253.817379 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -83.497 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -851.515025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.515025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.197303 (E_RNA) where: Base-Base interactions energy: -579.432 where: short stacking energy: -255.361 Base-Backbone interact. energy: -1.259 local terms energy: -271.505540 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -836.852080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.852080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.485004 (E_RNA) where: Base-Base interactions energy: -573.325 where: short stacking energy: -239.116 Base-Backbone interact. energy: 2.564 local terms energy: -267.723747 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -72.096 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -760.539563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.539563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.910713 (E_RNA) where: Base-Base interactions energy: -518.728 where: short stacking energy: -223.539 Base-Backbone interact. energy: -1.694 local terms energy: -241.488006 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -63.262 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1095.786235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.786235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.603321 (E_RNA) where: Base-Base interactions energy: -758.500 where: short stacking energy: -326.604 Base-Backbone interact. energy: -0.741 local terms energy: -337.362363 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -100.799 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1082.399502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.399502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.839889 (E_RNA) where: Base-Base interactions energy: -748.708 where: short stacking energy: -324.344 Base-Backbone interact. energy: -0.348 local terms energy: -333.783586 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -102.409 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1034.906467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.906467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.490692 (E_RNA) where: Base-Base interactions energy: -714.381 where: short stacking energy: -301.576 Base-Backbone interact. energy: -0.479 local terms energy: -320.630399 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -90.892 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: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1013.820629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.820629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.629317 (E_RNA) where: Base-Base interactions energy: -716.239 where: short stacking energy: -304.073 Base-Backbone interact. energy: -0.587 local terms energy: -298.803457 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -92.591 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -926.324936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.324936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.282291 (E_RNA) where: Base-Base interactions energy: -639.403 where: short stacking energy: -284.707 Base-Backbone interact. energy: -0.320 local terms energy: -287.559157 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -911.240487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.240487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.965910 (E_RNA) where: Base-Base interactions energy: -633.936 where: short stacking energy: -286.064 Base-Backbone interact. energy: -0.912 local terms energy: -277.118097 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -927.724600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.724600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.592854 (E_RNA) where: Base-Base interactions energy: -644.093 where: short stacking energy: -270.777 Base-Backbone interact. energy: -0.307 local terms energy: -284.192650 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -79.802 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -883.086007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.086007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.062018 (E_RNA) where: Base-Base interactions energy: -601.745 where: short stacking energy: -260.657 Base-Backbone interact. energy: -0.587 local terms energy: -281.730330 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -65.360 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -83.598 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -826.175338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.175338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.527126 (E_RNA) where: Base-Base interactions energy: -581.013 where: short stacking energy: -249.825 Base-Backbone interact. energy: 1.434 local terms energy: -247.947893 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -810.315782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.870037 (E_RNA) where: Base-Base interactions energy: -560.965 where: short stacking energy: -239.839 Base-Backbone interact. energy: -0.204 local terms energy: -251.700307 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -74.897 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: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1110.217959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.217959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.477453 (E_RNA) where: Base-Base interactions energy: -766.358 where: short stacking energy: -317.882 Base-Backbone interact. energy: -1.483 local terms energy: -342.636051 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -98.245 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1085.140215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.140215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.653982 (E_RNA) where: Base-Base interactions energy: -754.339 where: short stacking energy: -321.706 Base-Backbone interact. energy: 1.867 local terms energy: -333.182081 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -104.391 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1015.767972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.767972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.857481 (E_RNA) where: Base-Base interactions energy: -709.317 where: short stacking energy: -277.822 Base-Backbone interact. energy: -0.776 local terms energy: -306.765249 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -88.302 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1018.354564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.354564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.229330 (E_RNA) where: Base-Base interactions energy: -702.308 where: short stacking energy: -294.879 Base-Backbone interact. energy: -0.246 local terms energy: -316.675730 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -92.515 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: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -918.653570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.653570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.805827 (E_RNA) where: Base-Base interactions energy: -622.763 where: short stacking energy: -263.547 Base-Backbone interact. energy: -0.283 local terms energy: -296.759700 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -77.966 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: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -913.651958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.651958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.093687 (E_RNA) where: Base-Base interactions energy: -619.994 where: short stacking energy: -273.373 Base-Backbone interact. energy: -0.423 local terms energy: -294.676727 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -82.889 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -898.820099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.820099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.094192 (E_RNA) where: Base-Base interactions energy: -610.574 where: short stacking energy: -260.930 Base-Backbone interact. energy: -0.645 local terms energy: -288.874993 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -80.874 Dist. restrs. and SS energy: 1.274 (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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -843.055948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.055948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.056494 (E_RNA) where: Base-Base interactions energy: -586.146 where: short stacking energy: -243.207 Base-Backbone interact. energy: -0.610 local terms energy: -257.300503 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -72.317 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -837.700148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.700148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.824534 (E_RNA) where: Base-Base interactions energy: -575.557 where: short stacking energy: -258.820 Base-Backbone interact. energy: -0.395 local terms energy: -262.872695 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -819.393229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.393229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.936890 (E_RNA) where: Base-Base interactions energy: -560.682 where: short stacking energy: -233.173 Base-Backbone interact. energy: 2.092 local terms energy: -262.346984 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -66.831 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: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1122.056095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.056095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.713019 (E_RNA) where: Base-Base interactions energy: -775.311 where: short stacking energy: -343.857 Base-Backbone interact. energy: 1.464 local terms energy: -348.866352 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -106.200 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1089.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.740026 (E_RNA) where: Base-Base interactions energy: -735.605 where: short stacking energy: -328.680 Base-Backbone interact. energy: -0.026 local terms energy: -354.109017 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -51.638 tors. eta vs tors. theta energy: -109.745 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1033.982922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.982922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.312649 (E_RNA) where: Base-Base interactions energy: -701.923 where: short stacking energy: -297.257 Base-Backbone interact. energy: -2.668 local terms energy: -329.721616 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -71.442 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -87.984 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -995.149770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.149770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.484893 (E_RNA) where: Base-Base interactions energy: -690.502 where: short stacking energy: -285.477 Base-Backbone interact. energy: 0.164 local terms energy: -305.146419 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -947.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.564658 (E_RNA) where: Base-Base interactions energy: -642.874 where: short stacking energy: -270.830 Base-Backbone interact. energy: -0.754 local terms energy: -303.936872 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -907.151038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.151038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.252961 (E_RNA) where: Base-Base interactions energy: -633.809 where: short stacking energy: -275.540 Base-Backbone interact. energy: 1.066 local terms energy: -276.510433 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -889.513514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.513514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.469007 (E_RNA) where: Base-Base interactions energy: -610.739 where: short stacking energy: -261.895 Base-Backbone interact. energy: -0.478 local terms energy: -280.251548 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -80.425 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -852.186525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.817980 (E_RNA) where: Base-Base interactions energy: -580.877 where: short stacking energy: -247.043 Base-Backbone interact. energy: 0.951 local terms energy: -272.892487 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -75.765 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -813.355505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.355505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.341255 (E_RNA) where: Base-Base interactions energy: -557.618 where: short stacking energy: -234.906 Base-Backbone interact. energy: -1.360 local terms energy: -255.364019 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -806.673856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.904406 (E_RNA) where: Base-Base interactions energy: -565.511 where: short stacking energy: -237.458 Base-Backbone interact. energy: -0.396 local terms energy: -241.997511 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1108.605970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.605970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.398550 (E_RNA) where: Base-Base interactions energy: -759.089 where: short stacking energy: -330.698 Base-Backbone interact. energy: -0.290 local terms energy: -350.020281 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -103.499 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1074.233589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.233589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.794152 (E_RNA) where: Base-Base interactions energy: -743.632 where: short stacking energy: -317.032 Base-Backbone interact. energy: 0.784 local terms energy: -331.945976 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1016.240333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.240333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.991368 (E_RNA) where: Base-Base interactions energy: -701.682 where: short stacking energy: -303.657 Base-Backbone interact. energy: -1.655 local terms energy: -313.654238 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -90.536 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1027.653281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.653281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.405875 (E_RNA) where: Base-Base interactions energy: -731.081 where: short stacking energy: -318.659 Base-Backbone interact. energy: -0.393 local terms energy: -296.931946 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -88.863 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -944.541694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.541694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.429977 (E_RNA) where: Base-Base interactions energy: -649.438 where: short stacking energy: -281.991 Base-Backbone interact. energy: 1.794 local terms energy: -297.786581 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -80.985 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -946.494526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.039698 (E_RNA) where: Base-Base interactions energy: -656.729 where: short stacking energy: -280.163 Base-Backbone interact. energy: -0.336 local terms energy: -289.975062 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -876.454815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.454815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.496859 (E_RNA) where: Base-Base interactions energy: -620.278 where: short stacking energy: -259.603 Base-Backbone interact. energy: -0.056 local terms energy: -260.162926 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -74.235 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -898.973519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.973519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.327717 (E_RNA) where: Base-Base interactions energy: -613.481 where: short stacking energy: -268.468 Base-Backbone interact. energy: -0.969 local terms energy: -285.878045 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -807.854375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.854375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.666024 (E_RNA) where: Base-Base interactions energy: -554.031 where: short stacking energy: -240.173 Base-Backbone interact. energy: -1.443 local terms energy: -254.191360 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -75.002 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -789.636625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.636625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.523054 (E_RNA) where: Base-Base interactions energy: -546.773 where: short stacking energy: -228.503 Base-Backbone interact. energy: 0.412 local terms energy: -248.162593 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 4.886 (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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1107.877043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.877043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.381972 (E_RNA) where: Base-Base interactions energy: -766.078 where: short stacking energy: -334.629 Base-Backbone interact. energy: -1.229 local terms energy: -341.075404 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -103.869 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1060.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.908697 (E_RNA) where: Base-Base interactions energy: -737.153 where: short stacking energy: -313.854 Base-Backbone interact. energy: -1.320 local terms energy: -322.435761 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -100.756 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1023.717029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.717029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.469930 (E_RNA) where: Base-Base interactions energy: -718.455 where: short stacking energy: -306.757 Base-Backbone interact. energy: -1.214 local terms energy: -304.800581 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -89.310 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1012.859634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.859634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.610747 (E_RNA) where: Base-Base interactions energy: -697.355 where: short stacking energy: -295.602 Base-Backbone interact. energy: -1.305 local terms energy: -314.950973 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -90.209 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -986.194511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.194511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.628755 (E_RNA) where: Base-Base interactions energy: -679.450 where: short stacking energy: -284.180 Base-Backbone interact. energy: -2.756 local terms energy: -304.423273 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -82.287 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -905.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.864503 (E_RNA) where: Base-Base interactions energy: -623.447 where: short stacking energy: -258.478 Base-Backbone interact. energy: -0.763 local terms energy: -282.654698 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -79.775 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -906.211088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.211088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.891495 (E_RNA) where: Base-Base interactions energy: -623.552 where: short stacking energy: -266.106 Base-Backbone interact. energy: -1.352 local terms energy: -282.987575 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -845.561909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.561909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.813307 (E_RNA) where: Base-Base interactions energy: -589.508 where: short stacking energy: -245.758 Base-Backbone interact. energy: -0.245 local terms energy: -257.060353 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -71.470 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -818.413014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.413014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.041471 (E_RNA) where: Base-Base interactions energy: -556.452 where: short stacking energy: -247.348 Base-Backbone interact. energy: -0.427 local terms energy: -263.162670 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -77.183 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -831.141672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.141672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.974017 (E_RNA) where: Base-Base interactions energy: -563.464 where: short stacking energy: -237.754 Base-Backbone interact. energy: -2.389 local terms energy: -266.121008 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/wd-b28ee18a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1120.442939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.442939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.876622 (E_RNA) where: Base-Base interactions energy: -773.347 where: short stacking energy: -318.335 Base-Backbone interact. energy: -1.576 local terms energy: -345.954226 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -65.043 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -102.028 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1037.515835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.515835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.413503 (E_RNA) where: Base-Base interactions energy: -717.865 where: short stacking energy: -300.242 Base-Backbone interact. energy: -0.987 local terms energy: -319.561553 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -87.493 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1049.067792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.067792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.943930 (E_RNA) where: Base-Base interactions energy: -747.448 where: short stacking energy: -315.334 Base-Backbone interact. energy: -0.471 local terms energy: -302.024781 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -97.623 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1035.037394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.037394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.808352 (E_RNA) where: Base-Base interactions energy: -721.100 where: short stacking energy: -312.316 Base-Backbone interact. energy: -0.206 local terms energy: -314.502098 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -100.226 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -991.549635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.549635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.420666 (E_RNA) where: Base-Base interactions energy: -689.918 where: short stacking energy: -291.414 Base-Backbone interact. energy: -0.784 local terms energy: -301.718753 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -92.416 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: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -912.449780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.449780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.112487 (E_RNA) where: Base-Base interactions energy: -642.170 where: short stacking energy: -270.951 Base-Backbone interact. energy: -1.156 local terms energy: -269.786525 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -81.400 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: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -900.480085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.480085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.378275 (E_RNA) where: Base-Base interactions energy: -632.778 where: short stacking energy: -264.424 Base-Backbone interact. energy: -0.652 local terms energy: -267.948608 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -84.098 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -845.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.434442 (E_RNA) where: Base-Base interactions energy: -588.188 where: short stacking energy: -262.879 Base-Backbone interact. energy: -3.869 local terms energy: -254.377863 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -835.732717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.732717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.550852 (E_RNA) where: Base-Base interactions energy: -575.173 where: short stacking energy: -237.577 Base-Backbone interact. energy: -0.901 local terms energy: -260.476688 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -67.850 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -809.394543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.394543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.910988 (E_RNA) where: Base-Base interactions energy: -557.978 where: short stacking energy: -224.912 Base-Backbone interact. energy: -0.423 local terms energy: -251.509915 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)